vasp.5.3.5 31Mar14 (build Oct 30 2014 12:56:31) complex executed on LinuxIFC date 2019.11.18 17:05:37 running on 20 total cores distrk: each k-point on 20 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 20 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Rh 06Sep2000 POTCAR: PAW_PBE P 17Jan2003 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Rh 06Sep2000 VRHFIN =Rh: s1 d8 LEXCH = PE EATOM = 616.5493 eV, 45.3151 Ry TITEL = PAW_PBE Rh 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.170 partial core radius POMASS = 102.906; ZVAL = 9.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A) ENMAX = 229.000; ENMIN = 171.750 eV RCLOC = 1.827 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 374.513 DEXC = -.066 RMAX = 3.047 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.536 radius for radial grids QCUT = -4.103; QGAM = 8.205 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.500 2 .000 23 2.500 0 .000 23 2.400 0 .000 23 2.400 1 -.200 23 2.500 1 .000 23 2.500 3 .000 7 .000 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE P 17Jan2003 VRHFIN =P : s2p3 LEXCH = PE EATOM = 176.0430 eV, 12.9388 Ry TITEL = PAW_PBE P 17Jan2003 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 30.974; ZVAL = 5.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.330; RWIGS = 1.233 wigner-seitz radius (au A) ENMAX = 270.000; ENMIN = 191.280 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 342.924 DEXC = -.002 RMAX = 2.887 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.931 radius for radial grids QCUT = -4.330; QGAM = 8.659 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.900 0 .000 23 1.900 1 .000 23 1.900 1 .000 23 1.900 2 .000 23 1.900 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = .000 RMAX = 2.266 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge QCUT = -5.516; QGAM = 11.032 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 .000 23 1.200 1 .000 23 1.500 1 2.500 23 1.500 2 .000 7 1.500 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, .9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = .701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 2.174 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids QCUT = -5.749; QGAM = 11.498 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.100 0 .500 23 1.100 1 -.300 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 8 10.129 3.971 0.74E-04 0.38E-04 0.44E-07 2 8 10.129 27.544 0.41E-03 0.95E-04 0.22E-06 0 9 10.129 20.781 0.13E-04 0.86E-05 0.65E-08 0 9 10.129 69.103 0.17E-03 0.13E-03 0.42E-07 1 9 10.129 7.864 0.55E-04 0.24E-04 0.34E-07 1 9 10.129 10.811 0.22E-03 0.24E-04 0.12E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 6.651 0.28E-04 0.16E-04 0.42E-08 0 7 10.119 90.285 0.69E-04 0.27E-03 0.48E-07 1 7 10.119 4.328 0.40E-04 0.49E-05 0.14E-07 1 7 10.119 54.583 0.42E-03 0.58E-03 0.12E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 5.582 0.43E-04 0.44E-04 0.61E-07 0 8 10.053 69.432 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 2.780 0.78E-04 0.13E-03 0.11E-06 1 7 10.053 4.549 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 4.436 0.80E-04 0.66E-04 0.52E-07 0 8 9.919 16.131 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.654 0.17E-03 0.75E-03 0.30E-06 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- PAW_PBE Rh 06Sep2000 : energy of atom 1 EATOM= -616.5493 kinetic energy error for atom= 0.0043 (will be added to EATOM!!) PAW_PBE P 17Jan2003 : energy of atom 2 EATOM= -176.0430 kinetic energy error for atom= 0.0023 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: rh55-ico-pph3-hollow-oh positions in direct lattice velocities in cartesian coordinates exchange correlation table for LEXCH = 9 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.450 0.467 0.574- 7 2.55 2 2.55 9 2.55 8 2.56 6 2.56 13 2.57 14 2.58 12 2.58 5 2.58 10 2.58 15 2.60 11 2.61 2 0.459 0.471 0.658- 3 2.54 1 2.55 28 2.64 27 2.64 4 2.65 30 2.65 29 2.66 9 2.69 7 2.69 5 2.70 6 2.70 8 2.71 3 0.468 0.476 0.742- 2 2.54 27 2.67 28 2.68 4 2.69 30 2.69 29 2.69 4 0.532 0.436 0.694- 5 2.64 2 2.65 16 2.65 3 2.69 32 2.72 30 2.74 31 2.77 27 2.79 5 0.522 0.433 0.606- 16 2.53 1 2.58 4 2.64 34 2.64 31 2.64 32 2.65 33 2.65 6 2.69 10 2.70 2 2.70 9 2.70 11 2.72 6 0.508 0.522 0.603- 17 2.54 1 2.56 35 2.63 36 2.63 31 2.64 37 2.65 27 2.67 5 2.69 2 2.70 7 2.71 11 2.73 12 2.73 7 0.420 0.537 0.612- 18 2.54 1 2.55 39 2.63 38 2.63 28 2.64 35 2.64 40 2.66 2 2.69 8 2.70 13 2.71 6 2.71 12 2.74 8 0.379 0.457 0.620- 19 2.54 1 2.56 38 2.64 43 2.64 29 2.65 41 2.65 42 2.65 9 2.68 14 2.69 13 2.70 7 2.70 2 2.71 9 0.442 0.394 0.616- 1 2.55 20 2.58 32 2.65 45 2.65 30 2.65 41 2.65 44 2.66 8 2.68 10 2.68 14 2.69 2 2.69 5 2.70 10 0.480 0.396 0.536- 21 2.55 1 2.58 33 2.62 47 2.62 46 2.64 45 2.67 48 2.68 9 2.68 11 2.70 15 2.70 5 2.70 14 2.70 11 0.522 0.475 0.526- 22 2.57 46 2.61 1 2.61 34 2.62 36 2.66 10 2.70 55 2.71 5 2.72 12 2.72 6 2.73 49 2.73 15 2.73 12 0.458 0.540 0.529- 23 2.54 1 2.58 50 2.63 39 2.65 37 2.66 55 2.70 15 2.71 51 2.71 13 2.72 11 2.72 6 2.73 7 2.74 13 0.378 0.500 0.541- 24 2.54 1 2.57 52 2.63 40 2.63 50 2.65 42 2.65 53 2.67 8 2.70 14 2.70 7 2.71 15 2.71 12 2.72 14 0.392 0.411 0.544- 25 2.54 1 2.58 43 2.64 44 2.64 47 2.64 52 2.64 15 2.68 54 2.68 9 2.69 8 2.69 13 2.70 10 2.70 15 0.440 0.461 0.488- 26 2.56 1 2.60 54 2.61 48 2.63 53 2.65 14 2.68 10 2.70 12 2.71 13 2.71 11 2.73 49 2.75 51 2.80 16 0.592 0.400 0.640- 5 2.53 4 2.65 32 2.66 31 2.71 33 2.72 34 2.75 17 0.565 0.577 0.634- 6 2.54 35 2.66 27 2.66 31 2.68 36 2.72 37 2.73 18 0.390 0.607 0.649- 7 2.54 38 2.68 28 2.69 39 2.69 40 2.71 35 2.71 19 0.308 0.448 0.666- 8 2.54 42 2.67 29 2.69 38 2.69 43 2.70 41 2.70 20 0.433 0.320 0.660- 9 2.58 45 2.66 41 2.68 32 2.69 30 2.70 44 2.70 21 0.510 0.325 0.500- 10 2.55 33 2.64 47 2.66 45 2.67 46 2.73 48 2.76 22 0.593 0.484 0.480- 71 2.35 69 2.36 11 2.57 34 2.69 46 2.70 55 2.74 49 2.74 36 2.74 56 2.87 23 0.466 0.614 0.489- 12 2.54 39 2.63 37 2.65 50 2.68 51 2.74 55 2.75 24 0.307 0.533 0.510- 13 2.54 40 2.65 42 2.67 52 2.69 50 2.72 53 2.74 25 0.334 0.356 0.516- 14 2.54 44 2.66 43 2.66 52 2.70 47 2.72 54 2.75 26 0.433 0.457 0.403- 68 2.18 66 2.27 15 2.56 48 2.66 54 2.66 49 2.68 53 2.72 51 2.76 27 0.518 0.528 0.691- 2 2.64 17 2.66 6 2.67 3 2.67 35 2.73 31 2.74 28 2.78 4 2.79 28 0.427 0.543 0.699- 7 2.64 2 2.64 3 2.68 18 2.69 38 2.72 29 2.76 35 2.76 27 2.78 29 0.386 0.461 0.708- 8 2.65 2 2.66 19 2.69 3 2.69 30 2.72 41 2.75 28 2.76 38 2.77 30 0.450 0.396 0.704- 2 2.65 9 2.65 3 2.69 20 2.70 29 2.72 41 2.74 4 2.74 32 2.76 31 0.582 0.490 0.638- 6 2.64 5 2.64 17 2.68 16 2.71 36 2.73 27 2.74 4 2.77 34 2.78 32 0.514 0.358 0.651- 9 2.65 5 2.65 16 2.66 20 2.69 4 2.72 45 2.74 30 2.76 33 2.77 33 0.554 0.360 0.568- 10 2.62 21 2.64 5 2.65 16 2.72 45 2.76 46 2.77 32 2.77 34 2.79 34 0.596 0.443 0.559- 11 2.62 5 2.64 22 2.69 36 2.71 16 2.75 46 2.78 31 2.78 33 2.79 35 0.479 0.594 0.643- 6 2.63 7 2.64 17 2.66 18 2.71 27 2.73 37 2.76 28 2.76 39 2.77 36 0.583 0.532 0.557- 6 2.63 11 2.66 34 2.71 17 2.72 31 2.73 22 2.74 55 2.76 37 2.81 37 0.517 0.599 0.559- 6 2.65 23 2.65 12 2.66 39 2.73 17 2.73 55 2.74 35 2.76 36 2.81 38 0.347 0.529 0.660- 7 2.63 8 2.64 18 2.68 19 2.69 28 2.72 40 2.76 42 2.76 29 2.77 39 0.428 0.613 0.568- 7 2.63 23 2.63 12 2.65 18 2.69 37 2.73 50 2.76 40 2.77 35 2.77 40 0.345 0.572 0.579- 13 2.63 24 2.65 7 2.66 18 2.71 42 2.75 38 2.76 50 2.77 39 2.77 41 0.369 0.382 0.665- 8 2.65 9 2.65 20 2.68 19 2.70 43 2.74 30 2.74 29 2.75 44 2.75 42 0.304 0.491 0.588- 8 2.65 13 2.65 24 2.67 19 2.67 40 2.75 52 2.76 38 2.76 43 2.78 43 0.318 0.400 0.591- 14 2.64 8 2.64 25 2.66 19 2.70 44 2.73 41 2.74 52 2.77 42 2.78 44 0.382 0.335 0.587- 14 2.64 25 2.66 9 2.66 20 2.70 43 2.73 45 2.74 41 2.75 47 2.77 45 0.472 0.319 0.580- 9 2.65 20 2.66 21 2.67 10 2.67 32 2.74 44 2.74 33 2.76 47 2.78 46 0.553 0.404 0.487- 11 2.61 10 2.64 22 2.70 21 2.73 48 2.74 33 2.77 34 2.78 49 2.89 47 0.423 0.339 0.504- 10 2.62 14 2.64 21 2.66 25 2.72 48 2.74 44 2.77 54 2.78 45 2.78 48 0.472 0.390 0.447- 15 2.63 26 2.66 10 2.68 47 2.74 46 2.74 54 2.75 21 2.76 49 2.88 49 0.514 0.476 0.436- 64 2.19 63 2.19 26 2.68 11 2.73 22 2.74 15 2.75 51 2.77 55 2.78 48 2.88 46 2.89 56 2.90 50 0.385 0.575 0.495- 12 2.63 13 2.65 23 2.68 24 2.72 51 2.73 39 2.76 40 2.77 53 2.80 51 0.448 0.540 0.439- 65 2.13 67 2.29 12 2.71 50 2.73 23 2.74 26 2.76 49 2.77 15 2.80 53 2.81 55 2.92 52 0.318 0.444 0.510- 13 2.63 14 2.64 24 2.69 25 2.70 53 2.73 42 2.76 43 2.77 54 2.78 53 0.367 0.495 0.453- 15 2.65 13 2.67 54 2.71 26 2.72 52 2.73 24 2.74 50 2.80 51 2.81 54 0.382 0.406 0.455- 15 2.61 26 2.66 14 2.68 53 2.71 48 2.75 25 2.75 47 2.78 52 2.78 55 0.534 0.553 0.482- 56 2.25 12 2.70 11 2.71 37 2.74 22 2.74 23 2.75 36 2.76 49 2.78 51 2.92 56 0.570 0.552 0.416- 63 1.84 69 1.85 57 1.85 55 2.25 22 2.87 49 2.90 57 0.583 0.606 0.389- 58 1.41 59 1.41 56 1.85 58 0.582 0.645 0.414- 75 1.09 60 1.40 57 1.41 59 0.593 0.608 0.343- 76 1.09 61 1.40 57 1.41 60 0.591 0.686 0.393- 77 1.09 62 1.40 58 1.40 61 0.601 0.649 0.322- 78 1.09 59 1.40 62 1.40 62 0.601 0.688 0.347- 79 1.09 60 1.40 61 1.40 63 0.525 0.526 0.384- 64 1.45 65 1.49 56 1.84 49 2.19 64 0.521 0.482 0.363- 80 1.09 63 1.45 66 1.47 49 2.19 65 0.486 0.557 0.382- 81 1.09 67 1.44 63 1.49 51 2.13 66 0.478 0.469 0.344- 82 1.09 68 1.44 64 1.47 26 2.27 67 0.444 0.542 0.363- 83 1.09 65 1.44 68 1.45 51 2.29 68 0.440 0.498 0.344- 84 1.09 66 1.44 67 1.45 26 2.18 69 0.623 0.521 0.417- 70 1.43 71 1.44 56 1.85 22 2.36 70 0.662 0.547 0.427- 85 1.09 72 1.39 69 1.43 71 0.629 0.474 0.411- 86 1.09 73 1.42 69 1.44 22 2.35 72 0.704 0.527 0.430- 87 1.09 70 1.39 74 1.41 73 0.672 0.455 0.414- 88 1.09 74 1.39 71 1.42 74 0.709 0.480 0.423- 89 1.09 73 1.39 72 1.41 75 0.574 0.644 0.449- 58 1.09 76 0.593 0.577 0.323- 59 1.09 77 0.591 0.717 0.413- 60 1.09 78 0.608 0.650 0.287- 61 1.09 79 0.607 0.720 0.331- 62 1.09 80 0.551 0.464 0.353- 64 1.09 81 0.493 0.593 0.382- 65 1.09 82 0.478 0.439 0.323- 66 1.09 83 0.419 0.567 0.354- 67 1.09 84 0.412 0.491 0.322- 68 1.09 85 0.660 0.583 0.433- 70 1.09 86 0.602 0.454 0.397- 71 1.09 87 0.733 0.547 0.437- 72 1.09 88 0.675 0.419 0.408- 73 1.09 89 0.742 0.465 0.425- 74 1.09 LATTYP: Found a simple cubic cell. ALAT = 30.0000000000 Lattice vectors: A1 = ( 30.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 30.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 30.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The constrained configuration has the point symmetry C_1 . KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 360 number of dos NEDOS = 301 number of ions NIONS = 89 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1847 max aug-charges IRDMAX= 7303 dimension x,y,z NGX = 150 NGY = 150 NGZ = 150 dimension x,y,z NGXF= 300 NGYF= 300 NGZF= 300 support grid NGXF= 300 NGYF= 300 NGZF= 300 ions per type = 55 1 18 15 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. I would recommend the setting: dimension x,y,z NGX = 147 NGY = 147 NGZ = 147 SYSTEM = Rh55-ico-hollow-oh-dos POSCAR = rh55-ico-pph3-hollow-oh Startparameter for this run: NWRITE = 2 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 48.92 48.92*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.0200 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 102.91 30.97 12.01 1.00 Ionic Valenz ZVAL = 9.00 5.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 587.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.69E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 303.37 2047.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.456912 0.863439 2.840474 0.208769 Thomas-Fermi vector in A = 1.441353 Write flags LWAVE = T write WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = RP GGA type LEXCH = 9 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = 0.100 relaxation time in fs Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 66 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 27000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 length of vectors 30.000000000 30.000000000 30.000000000 0.033333333 0.033333333 0.033333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.44981437 0.46701284 0.57398489 0.45902046 0.47119263 0.65830417 0.46778476 0.47562200 0.74244834 0.53180909 0.43587645 0.69374481 0.52204958 0.43340360 0.60635202 0.50836353 0.52203796 0.60270385 0.41963882 0.53692721 0.61155045 0.37870286 0.45706196 0.61979694 0.44173378 0.39388071 0.61640337 0.48045160 0.39616019 0.53577729 0.52197135 0.47529346 0.52601161 0.45825286 0.53967969 0.52878057 0.37784083 0.49978456 0.54065451 0.39193957 0.41101503 0.54397444 0.44034288 0.46103848 0.48819214 0.59176564 0.39956826 0.63993115 0.56512402 0.57695927 0.63356615 0.38958317 0.60661269 0.64903062 0.30819178 0.44805713 0.66576094 0.43338640 0.32004125 0.65965325 0.51007569 0.32500013 0.49978271 0.59331491 0.48425175 0.47969591 0.46552256 0.61427932 0.48915925 0.30653196 0.53287316 0.50956623 0.33435299 0.35564185 0.51560417 0.43273656 0.45665128 0.40322368 0.51833013 0.52770539 0.69079821 0.42729845 0.54258509 0.69905467 0.38630574 0.46084197 0.70774161 0.45003727 0.39628060 0.70439754 0.58221244 0.48952686 0.63780086 0.51427304 0.35771855 0.65126977 0.55354879 0.36035400 0.56763063 0.59572284 0.44262152 0.55915970 0.47880989 0.59426782 0.64289773 0.58272455 0.53189260 0.55707816 0.51701850 0.59865314 0.55940683 0.34668954 0.52883261 0.65972371 0.42757373 0.61253551 0.56810063 0.34527077 0.57182192 0.57854997 0.36881397 0.38175212 0.66496330 0.30351882 0.49086557 0.58779900 0.31846121 0.39959285 0.59081301 0.38227806 0.33497273 0.58711861 0.47211077 0.31944417 0.57993297 0.55305471 0.40423834 0.48657302 0.42255892 0.33869228 0.50412297 0.47176990 0.39016543 0.44709737 0.51369998 0.47580821 0.43553418 0.38535754 0.57540655 0.49542932 0.44763576 0.54010047 0.43903415 0.31762346 0.44394741 0.50999590 0.36687408 0.49477193 0.45256102 0.38179284 0.40582580 0.45523460 0.53380187 0.55338520 0.48206638 0.56982906 0.55201589 0.41635966 0.58295984 0.60571751 0.38873750 0.58234882 0.64539172 0.41382341 0.59266519 0.60754248 0.34275509 0.59139644 0.68640304 0.39323506 0.60133645 0.64862781 0.32226605 0.60074158 0.68808215 0.34747244 0.52478489 0.52590292 0.38366247 0.52107530 0.48204814 0.36333178 0.48592631 0.55685256 0.38156648 0.47832744 0.46853785 0.34396249 0.44426399 0.54223443 0.36293566 0.44045393 0.49787647 0.34371477 0.62335521 0.52141575 0.41710457 0.66247349 0.54685864 0.42748592 0.62862107 0.47410690 0.41064021 0.70421140 0.52676619 0.43002770 0.67171037 0.45452144 0.41390375 0.70908125 0.48034341 0.42332229 0.57446317 0.64385681 0.44939895 0.59319089 0.57701159 0.32285584 0.59086664 0.71701520 0.41298200 0.60846064 0.64986844 0.28656024 0.60743889 0.72006187 0.33137066 0.55050428 0.46361816 0.35253358 0.49309833 0.59255765 0.38241076 0.47816332 0.43901651 0.32263777 0.41903901 0.56699302 0.35427289 0.41227913 0.49082406 0.32168824 0.65952590 0.58268981 0.43308106 0.60159345 0.45385475 0.39730687 0.73341372 0.54724181 0.43741111 0.67493829 0.41869366 0.40820474 0.74199273 0.46492184 0.42543871 position of ions in cartesian coordinates (Angst): 13.49443101 14.01038525 17.21954671 13.77061387 14.13577888 19.74912524 14.03354277 14.26866007 22.27345021 15.95427262 13.07629359 20.81234434 15.66148753 13.00210808 18.19056064 15.25090586 15.66113889 18.08111543 12.58916461 16.10781637 18.34651337 11.36108588 13.71185893 18.59390823 13.25201351 11.81642116 18.49210120 14.41354804 11.88480564 16.07331883 15.65914061 14.25880394 15.78034837 13.74758565 16.19039072 15.86341713 11.33522496 14.99353677 16.21963536 11.75818712 12.33045093 16.31923325 13.21028628 13.83115437 14.64576427 17.75296933 11.98704788 19.19793444 16.95372050 17.30877806 19.00698440 11.68749510 18.19838072 19.47091856 9.24575352 13.44171384 19.97282814 13.00159193 9.60123751 19.78959740 15.30227057 9.75000388 14.99348137 17.79944733 14.52755240 14.39087742 13.96567672 18.42837960 14.67477742 9.19595869 15.98619470 15.28698685 10.03058984 10.66925559 15.46812501 12.98209681 13.69953852 12.09671029 15.54990389 15.83116175 20.72394615 12.81895344 16.27755259 20.97164015 11.58917212 13.82525924 21.23224817 13.50111798 11.88841796 21.13192634 17.46637312 14.68580568 19.13402572 15.42819105 10.73155640 19.53809323 16.60646378 10.81062010 17.02891880 17.87168534 13.27864550 16.77479115 14.36429683 17.82803460 19.28693200 17.48173656 15.95677799 16.71234470 15.51055490 17.95959408 16.78220501 10.40068616 15.86497832 19.79171124 12.82721186 18.37606530 17.04301882 10.35812324 17.15465774 17.35649922 11.06441905 11.45256363 19.94889890 9.10556449 14.72596698 17.63396994 9.55383629 11.98778559 17.72439037 11.46834188 10.04918195 17.61355822 14.16332297 9.58332522 17.39798904 16.59164124 12.12715024 14.59719069 12.67676749 10.16076843 15.12368916 14.15309714 11.70496283 13.41292119 15.41099938 14.27424625 13.06602533 11.56072635 17.26219650 14.86287968 13.42907293 16.20301416 13.17102465 9.52870374 13.31842226 15.29987686 11.00622232 14.84315802 13.57683061 11.45378530 12.17477390 13.65703785 16.01405624 16.60155597 14.46199132 17.09487193 16.56047662 12.49078979 17.48879508 18.17152521 11.66212496 17.47046469 19.36175168 12.41470238 17.77995566 18.22627428 10.28265280 17.74189307 20.59209133 11.79705179 18.04009337 19.45883439 9.66798140 18.02224748 20.64246448 10.42417310 15.74354670 15.77708770 11.50987403 15.63225912 14.46144415 10.89995327 14.57778921 16.70557682 11.44699434 14.34982314 14.05613552 10.31887457 13.32791959 16.26703289 10.88806994 13.21361784 14.93629418 10.31144315 18.70065640 15.64247245 12.51313719 19.87420455 16.40575922 12.82457771 18.85863203 14.22320704 12.31920622 21.12634211 15.80298578 12.90083106 20.15131117 13.63564323 12.41711250 21.27243742 14.41030226 12.69966876 17.23389513 19.31570427 13.48196849 17.79572665 17.31034762 9.68567530 17.72599930 21.51045585 12.38945998 18.25381911 19.49605310 8.59680712 18.22316684 21.60185608 9.94111985 16.51512836 13.90854494 10.57600739 14.79294979 17.77672944 11.47232279 14.34489946 13.17049516 9.67913310 12.57117031 17.00979070 10.62818657 12.36837394 14.72472186 9.65064720 19.78577704 17.48069435 12.99243184 18.04780341 13.61564261 11.91920609 22.00241156 16.41725433 13.12233327 20.24814878 12.56080979 12.24614221 22.25978201 13.94765521 12.76316142 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 490521 maximum and minimum number of plane-waves per node : 490521 490521 maximum number of plane-waves: 490521 maximum index in each direction: IXMAX= 48 IYMAX= 48 IZMAX= 48 IXMIN= -48 IYMIN= -48 IZMIN= -48 WARNING: aliasing errors must be expected set NGX to 194 to avoid them WARNING: aliasing errors must be expected set NGY to 194 to avoid them WARNING: aliasing errors must be expected set NGZ to 194 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 485479. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 20139. kBytes fftplans : 59266. kBytes grid : 233064. kBytes one-center: 1384. kBytes wavefun : 141626. kBytes INWAV: cpu time 0.00: real time 0.00 Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 97 NGZ = 97 (NGX =300 NGY =300 NGZ =300) gives a total of 912673 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 587.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1764 Maximum index for augmentation-charges 441 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.059 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD executed in parallel FEWALD: cpu time 0.00: real time 0.00 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 1.71: real time 1.71 SETDIJ: cpu time 0.02: real time 0.02 EDDAV: cpu time 42.80: real time 44.11 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 44.53: real time 45.85 eigenvalue-minimisations : 760 total energy-change (2. order) : 0.4868618E+04 (-0.1145252E+05) number of electron 587.0000000 magnetization augmentation part 587.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256241.69428223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -708.01129834 PAW double counting = 28355.94455191 -26003.49918671 entropy T*S EENTRO = -2.37854043 eigenvalues EBANDS = 8.97137771 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = 4868.61820618 eV energy without entropy = 4870.99674661 energy(sigma->0) = 4869.80747639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 59.96: real time 59.94 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 59.96: real time 59.94 eigenvalue-minimisations : 1260 total energy-change (2. order) :-0.3819686E+04 (-0.3536745E+04) number of electron 587.0000000 magnetization augmentation part 587.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256241.69428223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -708.01129834 PAW double counting = 28355.94455191 -26003.49918671 entropy T*S EENTRO = -1.13621057 eigenvalues EBANDS = -3811.95675805 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = 1048.93240028 eV energy without entropy = 1050.06861085 energy(sigma->0) = 1049.50050556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 80.91: real time 85.41 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 80.91: real time 85.42 eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1455836E+04 (-0.1404445E+04) number of electron 587.0000000 magnetization augmentation part 587.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256241.69428223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -708.01129834 PAW double counting = 28355.94455191 -26003.49918671 entropy T*S EENTRO = -0.76686607 eigenvalues EBANDS = -5268.16225762 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -406.90375479 eV energy without entropy = -406.13688873 energy(sigma->0) = -406.52032176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 124.11: real time 134.48 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 124.11: real time 134.50 eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1781454E+03 (-0.1631662E+03) number of electron 587.0000000 magnetization augmentation part 587.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256241.69428223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -708.01129834 PAW double counting = 28355.94455191 -26003.49918671 entropy T*S EENTRO = -1.60414849 eigenvalues EBANDS = -5445.47039927 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -585.04917886 eV energy without entropy = -583.44503037 energy(sigma->0) = -584.24710462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 101.97: real time 101.92 DOS: cpu time 0.00: real time 0.01 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.04: real time 0.04 -------------------------------------------- LOOP: cpu time 104.95: real time 104.91 eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.1314000E+02 (-0.1078662E+02) number of electron 586.9999981 magnetization augmentation part 191.6668565 magnetization Broyden mixing: rms(total) = 0.36143E+01 rms(broyden)= 0.36136E+01 rms(prec ) = 0.38802E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256241.69428223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -708.01129834 PAW double counting = 28355.94455191 -26003.49918671 entropy T*S EENTRO = -1.95096999 eigenvalues EBANDS = -5458.26357876 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -598.18917985 eV energy without entropy = -596.23820986 energy(sigma->0) = -597.21369486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 18.67: real time 18.71 SETDIJ: cpu time 0.27: real time 0.27 EDDIAG: cpu time 21.11: real time 21.72 RMM-DIIS: cpu time 19.62: real time 19.61 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.91 MIXING: cpu time 0.04: real time 0.04 -------------------------------------------- LOOP: cpu time 64.59: real time 65.25 eigenvalue-minimisations : 786 total energy-change (2. order) : 0.2528460E+02 (-0.1614274E+02) number of electron 586.9999960 magnetization augmentation part 202.1496090 magnetization Broyden mixing: rms(total) = 0.31291E+01 rms(broyden)= 0.31283E+01 rms(prec ) = 0.34699E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5902 0.5902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256354.59951189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -705.88550769 PAW double counting = 28969.13940363 -26662.17528981 entropy T*S EENTRO = -3.19484024 eigenvalues EBANDS = -5275.47441744 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -572.90457917 eV energy without entropy = -569.70973894 energy(sigma->0) = -571.30715905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 15.16: real time 19.34 SETDIJ: cpu time 0.23: real time 0.25 EDDIAG: cpu time 9.23: real time 9.25 RMM-DIIS: cpu time 19.96: real time 19.99 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.90: real time 2.90 MIXING: cpu time 0.04: real time 0.04 -------------------------------------------- LOOP: cpu time 49.49: real time 53.77 eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1657364E+02 (-0.9521068E+01) number of electron 586.9999974 magnetization augmentation part 201.4446565 magnetization Broyden mixing: rms(total) = 0.44499E+01 rms(broyden)= 0.44497E+01 rms(prec ) = 0.52948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6070 0.9898 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256513.67192248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -703.64042546 PAW double counting = 29447.79863392 -27151.81609711 entropy T*S EENTRO = -1.82228762 eigenvalues EBANDS = -5125.61170475 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -589.47821923 eV energy without entropy = -587.65593162 energy(sigma->0) = -588.56707542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 1.69: real time 1.70 SETDIJ: cpu time 0.02: real time 0.03 EDDIAG: cpu time 8.67: real time 8.68 RMM-DIIS: cpu time 21.10: real time 21.12 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.04: real time 0.04 -------------------------------------------- LOOP: cpu time 36.41: real time 36.46 eigenvalue-minimisations : 836 total energy-change (2. order) : 0.3001731E+01 (-0.3857244E+01) number of electron 586.9999993 magnetization augmentation part 201.4458628 magnetization Broyden mixing: rms(total) = 0.46762E+01 rms(broyden)= 0.46759E+01 rms(prec ) = 0.58754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5108 1.1478 0.2466 0.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256747.05865785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -702.07363293 PAW double counting = 29864.17725961 -27579.48688741 entropy T*S EENTRO = -1.84087381 eigenvalues EBANDS = -4879.47928014 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -586.47648827 eV energy without entropy = -584.63561445 energy(sigma->0) = -585.55605136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 13.83: real time 14.21 SETDIJ: cpu time 0.02: real time 0.02 EDDIAG: cpu time 8.50: real time 8.50 RMM-DIIS: cpu time 19.80: real time 19.79 ORTHCH: cpu time 1.91: real time 1.91 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.90: real time 2.90 MIXING: cpu time 0.04: real time 0.04 -------------------------------------------- LOOP: cpu time 47.01: real time 47.39 eigenvalue-minimisations : 799 total energy-change (2. order) : 0.2687958E+02 (-0.1783594E+01) number of electron 586.9999955 magnetization augmentation part 200.7595897 magnetization Broyden mixing: rms(total) = 0.20654E+01 rms(broyden)= 0.20652E+01 rms(prec ) = 0.24694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4413 1.1887 0.2525 0.2164 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256795.92676121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -701.03030832 PAW double counting = 30055.99174813 -27776.48516573 entropy T*S EENTRO = -2.62714496 eigenvalues EBANDS = -4798.80486191 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -559.59690973 eV energy without entropy = -556.96976477 energy(sigma->0) = -558.28333725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 1.61: real time 1.61 SETDIJ: cpu time 0.02: real time 0.02 EDDIAG: cpu time 8.49: real time 8.49 RMM-DIIS: cpu time 19.82: real time 19.81 ORTHCH: cpu time 1.91: real time 1.91 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.90: real time 2.90 MIXING: cpu time 0.05: real time 0.05 -------------------------------------------- LOOP: cpu time 34.81: real time 34.79 eigenvalue-minimisations : 815 total energy-change (2. order) : 0.3523212E+01 (-0.5423145E+00) number of electron 586.9999978 magnetization augmentation part 200.9235671 magnetization Broyden mixing: rms(total) = 0.11217E+01 rms(broyden)= 0.11215E+01 rms(prec ) = 0.12740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5224 1.4431 0.6598 0.2436 0.1612 0.1045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256807.90260282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -700.47096408 PAW double counting = 30137.29723093 -27859.84563236 entropy T*S EENTRO = -2.51747418 eigenvalues EBANDS = -4781.91983939 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -556.07369762 eV energy without entropy = -553.55622344 energy(sigma->0) = -554.81496053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 31.27: real time 31.37 SETDIJ: cpu time 0.27: real time 0.27 EDDIAG: cpu time 17.92: real time 17.91 RMM-DIIS: cpu time 20.45: real time 20.44 ORTHCH: cpu time 1.94: real time 1.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.92 MIXING: cpu time 0.05: real time 0.05 -------------------------------------------- LOOP: cpu time 74.83: real time 74.91 eigenvalue-minimisations : 805 total energy-change (2. order) :-0.2543296E+01 (-0.5275276E+00) number of electron 586.9999969 magnetization augmentation part 201.2292070 magnetization Broyden mixing: rms(total) = 0.21396E+01 rms(broyden)= 0.21396E+01 rms(prec ) = 0.26105E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5043 1.5930 0.7676 0.2170 0.2170 0.1311 0.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256891.63132623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -698.88660580 PAW double counting = 30401.75405664 -28130.54679782 entropy T*S EENTRO = -2.67935155 eigenvalues EBANDS = -4695.91255356 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -558.61699404 eV energy without entropy = -555.93764249 energy(sigma->0) = -557.27731827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 18.89: real time 19.27 SETDIJ: cpu time 0.26: real time 0.26 EDDIAG: cpu time 15.62: real time 15.61 RMM-DIIS: cpu time 20.18: real time 20.18 ORTHCH: cpu time 2.00: real time 2.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.92 MIXING: cpu time 0.05: real time 0.05 -------------------------------------------- LOOP: cpu time 59.93: real time 60.31 eigenvalue-minimisations : 796 total energy-change (2. order) : 0.2416816E+01 (-0.2238780E+00) number of electron 586.9999968 magnetization augmentation part 200.8292086 magnetization Broyden mixing: rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01 rms(prec ) = 0.19037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4754 1.6698 0.7696 0.2620 0.2620 0.1687 0.1047 0.0910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256965.57809390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -698.24392598 PAW double counting = 30523.62991809 -28255.29286288 entropy T*S EENTRO = -2.63375960 eigenvalues EBANDS = -4617.36703771 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -556.20017771 eV energy without entropy = -553.56641811 energy(sigma->0) = -554.88329791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 17.57: real time 19.09 SETDIJ: cpu time 0.26: real time 0.25 EDDIAG: cpu time 63.05: real time 65.10 RMM-DIIS: cpu time 21.37: real time 21.36 ORTHCH: cpu time 1.99: real time 1.99 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.94: real time 2.94 MIXING: cpu time 0.05: real time 0.06 -------------------------------------------- LOOP: cpu time 107.24: real time 110.82 eigenvalue-minimisations : 799 total energy-change (2. order) : 0.1184999E+01 (-0.1439260E+00) number of electron 586.9999980 magnetization augmentation part 200.7075852 magnetization Broyden mixing: rms(total) = 0.95591E+00 rms(broyden)= 0.95579E+00 rms(prec ) = 0.11817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5306 1.9786 0.7525 0.7525 0.2246 0.2246 0.1323 0.0998 0.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -256991.01661682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -697.88911415 PAW double counting = 30578.09385252 -28311.12742893 entropy T*S EENTRO = -2.68222253 eigenvalues EBANDS = -4589.67923269 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -555.01517834 eV energy without entropy = -552.33295582 energy(sigma->0) = -553.67406708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 18.38: real time 18.95 SETDIJ: cpu time 0.25: real time 0.25 EDDIAG: cpu time 23.34: real time 23.32 RMM-DIIS: cpu time 19.29: real time 19.27 ORTHCH: cpu time 1.94: real time 1.94 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.06: real time 0.06 -------------------------------------------- LOOP: cpu time 66.18: real time 66.74 eigenvalue-minimisations : 767 total energy-change (2. order) : 0.5701497E-01 (-0.1701175E+00) number of electron 586.9999972 magnetization augmentation part 200.9998650 magnetization Broyden mixing: rms(total) = 0.99291E+00 rms(broyden)= 0.99284E+00 rms(prec ) = 0.11653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5518 2.1597 0.9315 0.9315 0.2362 0.2362 0.1694 0.1221 0.1011 0.0780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257039.34957958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -696.89784747 PAW double counting = 30685.50448942 -28421.29995313 entropy T*S EENTRO = -2.64547761 eigenvalues EBANDS = -4539.55537926 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -554.95816337 eV energy without entropy = -552.31268576 energy(sigma->0) = -553.63542456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 17.21: real time 18.81 SETDIJ: cpu time 0.26: real time 0.26 EDDIAG: cpu time 56.42: real time 64.88 RMM-DIIS: cpu time 22.09: real time 22.47 ORTHCH: cpu time 2.04: real time 2.04 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.92 MIXING: cpu time 0.06: real time 0.06 -------------------------------------------- LOOP: cpu time 101.01: real time 111.49 eigenvalue-minimisations : 769 total energy-change (2. order) : 0.2255813E+00 (-0.8970561E-01) number of electron 586.9999977 magnetization augmentation part 201.0438884 magnetization Broyden mixing: rms(total) = 0.99330E+00 rms(broyden)= 0.99324E+00 rms(prec ) = 0.12647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5280 2.1788 1.0045 1.0045 0.2481 0.2481 0.1859 0.1303 0.1010 0.1010 0.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257089.36860402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -696.27493059 PAW double counting = 30744.23490897 -28481.58367691 entropy T*S EENTRO = -2.65916988 eigenvalues EBANDS = -4488.36669390 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -554.73258206 eV energy without entropy = -552.07341217 energy(sigma->0) = -553.40299711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 6.21: real time 6.98 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.78: real time 8.77 RMM-DIIS: cpu time 19.37: real time 19.36 ORTHCH: cpu time 2.04: real time 2.04 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.95: real time 2.95 MIXING: cpu time 0.06: real time 0.06 -------------------------------------------- LOOP: cpu time 39.43: real time 40.20 eigenvalue-minimisations : 773 total energy-change (2. order) : 0.6288527E+00 (-0.3861474E-01) number of electron 586.9999971 magnetization augmentation part 200.9580520 magnetization Broyden mixing: rms(total) = 0.56128E+00 rms(broyden)= 0.56122E+00 rms(prec ) = 0.71191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5057 2.2031 1.0389 1.0389 0.2704 0.2704 0.1930 0.1683 0.1229 0.1008 0.0793 0.0764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257112.86705624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -696.03728539 PAW double counting = 30760.97585018 -28498.76567112 entropy T*S EENTRO = -2.68170361 eigenvalues EBANDS = -4464.01344746 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -554.10372937 eV energy without entropy = -551.42202576 energy(sigma->0) = -552.76287757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 1.84: real time 1.84 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.77: real time 8.77 RMM-DIIS: cpu time 19.23: real time 19.22 ORTHCH: cpu time 2.04: real time 2.03 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.95: real time 2.95 MIXING: cpu time 0.07: real time 0.07 -------------------------------------------- LOOP: cpu time 34.91: real time 34.89 eigenvalue-minimisations : 766 total energy-change (2. order) : 0.2669154E+00 (-0.2030434E-01) number of electron 586.9999973 magnetization augmentation part 200.9087307 magnetization Broyden mixing: rms(total) = 0.24538E+00 rms(broyden)= 0.24534E+00 rms(prec ) = 0.28570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5043 2.2483 1.0813 1.0813 0.4074 0.3097 0.2012 0.2012 0.1469 0.1206 0.1010 0.0786 0.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257131.19520448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -695.87698876 PAW double counting = 30768.80416203 -28506.78412226 entropy T*S EENTRO = -2.61670236 eigenvalues EBANDS = -4445.45354237 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.83681394 eV energy without entropy = -551.22011158 energy(sigma->0) = -552.52846276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 18.57: real time 18.60 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.62: real time 8.61 RMM-DIIS: cpu time 19.32: real time 19.31 ORTHCH: cpu time 1.93: real time 1.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.92 MIXING: cpu time 0.07: real time 0.07 -------------------------------------------- LOOP: cpu time 51.45: real time 51.48 eigenvalue-minimisations : 774 total energy-change (2. order) : 0.4260823E-01 (-0.1015695E-01) number of electron 586.9999975 magnetization augmentation part 200.9385680 magnetization Broyden mixing: rms(total) = 0.22537E+00 rms(broyden)= 0.22536E+00 rms(prec ) = 0.26602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5069 2.2548 1.1873 1.1456 0.5820 0.3166 0.2271 0.1860 0.1860 0.1350 0.1155 0.1014 0.0783 0.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257150.74529319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -695.64519947 PAW double counting = 30773.81987262 -28511.90073991 entropy T*S EENTRO = -2.65233203 eigenvalues EBANDS = -4425.95609799 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.79420571 eV energy without entropy = -551.14187368 energy(sigma->0) = -552.46803969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 1.66: real time 1.66 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.61: real time 8.60 RMM-DIIS: cpu time 20.29: real time 20.28 ORTHCH: cpu time 1.93: real time 1.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.92 MIXING: cpu time 0.07: real time 0.07 -------------------------------------------- LOOP: cpu time 35.49: real time 35.50 eigenvalue-minimisations : 796 total energy-change (2. order) : 0.4043427E-01 (-0.5962555E-02) number of electron 586.9999974 magnetization augmentation part 200.9331965 magnetization Broyden mixing: rms(total) = 0.20594E+00 rms(broyden)= 0.20593E+00 rms(prec ) = 0.24374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5052 2.2590 1.4690 1.0375 0.6769 0.3431 0.2544 0.2031 0.2031 0.1492 0.1193 0.1008 0.1051 0.0784 0.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257173.26782940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -695.43886722 PAW double counting = 30773.57253423 -28511.64348715 entropy T*S EENTRO = -2.70046928 eigenvalues EBANDS = -4403.56123689 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.75377144 eV energy without entropy = -551.05330216 energy(sigma->0) = -552.40353680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 16.18: real time 18.92 SETDIJ: cpu time 0.17: real time 0.24 EDDIAG: cpu time 39.74: real time 42.62 RMM-DIIS: cpu time 19.71: real time 19.70 ORTHCH: cpu time 1.94: real time 1.94 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.08: real time 0.08 -------------------------------------------- LOOP: cpu time 80.74: real time 86.43 eigenvalue-minimisations : 767 total energy-change (2. order) : 0.4918620E-01 (-0.3952214E-02) number of electron 586.9999973 magnetization augmentation part 200.9187083 magnetization Broyden mixing: rms(total) = 0.10277E+00 rms(broyden)= 0.10276E+00 rms(prec ) = 0.12096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5094 2.2603 1.5969 1.0158 0.6197 0.6197 0.2962 0.2176 0.2176 0.1782 0.1449 0.1201 0.1008 0.1008 0.0784 0.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257192.85689272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -695.27500911 PAW double counting = 30771.27588607 -28509.31672670 entropy T*S EENTRO = -2.72021971 eigenvalues EBANDS = -4384.09720735 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.70458524 eV energy without entropy = -550.98436554 energy(sigma->0) = -552.34447539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 30.36: real time 31.14 SETDIJ: cpu time 0.25: real time 0.25 EDDIAG: cpu time 17.19: real time 17.18 RMM-DIIS: cpu time 20.08: real time 20.07 ORTHCH: cpu time 2.00: real time 1.99 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.95: real time 2.94 MIXING: cpu time 0.08: real time 0.08 -------------------------------------------- LOOP: cpu time 72.91: real time 73.68 eigenvalue-minimisations : 773 total energy-change (2. order) : 0.1484324E-01 (-0.3170942E-02) number of electron 586.9999974 magnetization augmentation part 200.9171830 magnetization Broyden mixing: rms(total) = 0.10660E+00 rms(broyden)= 0.10659E+00 rms(prec ) = 0.12513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5501 2.1536 2.1536 1.0275 0.8594 0.8594 0.3183 0.2464 0.2151 0.1928 0.1650 0.1399 0.1191 0.1013 0.0988 0.0784 0.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257210.11575957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -695.14042948 PAW double counting = 30765.64516847 -28503.63373353 entropy T*S EENTRO = -2.72178861 eigenvalues EBANDS = -4367.00878355 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68974200 eV energy without entropy = -550.96795340 energy(sigma->0) = -552.32884770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 14.97: real time 18.59 SETDIJ: cpu time 0.25: real time 0.25 EDDIAG: cpu time 22.56: real time 24.77 RMM-DIIS: cpu time 20.33: real time 20.33 ORTHCH: cpu time 1.95: real time 1.95 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.90: real time 2.90 MIXING: cpu time 0.08: real time 0.08 -------------------------------------------- LOOP: cpu time 63.06: real time 68.88 eigenvalue-minimisations : 800 total energy-change (2. order) : 0.1489611E-01 (-0.2941172E-02) number of electron 586.9999972 magnetization augmentation part 200.9051588 magnetization Broyden mixing: rms(total) = 0.14571E+00 rms(broyden)= 0.14570E+00 rms(prec ) = 0.17204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5473 2.2744 2.2744 1.0251 1.0251 0.8004 0.3230 0.2686 0.2046 0.2046 0.1749 0.1442 0.0736 0.0784 0.1213 0.1125 0.1011 0.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257239.85900152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.93485343 PAW double counting = 30752.72551798 -28490.59362850 entropy T*S EENTRO = -2.71432754 eigenvalues EBANDS = -4337.58413715 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.67484590 eV energy without entropy = -550.96051835 energy(sigma->0) = -552.31768212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 8.24: real time 8.32 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.67: real time 8.67 RMM-DIIS: cpu time 20.11: real time 20.09 ORTHCH: cpu time 1.93: real time 1.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.91 MIXING: cpu time 0.09: real time 0.09 -------------------------------------------- LOOP: cpu time 41.98: real time 42.05 eigenvalue-minimisations : 770 total energy-change (2. order) : 0.2337212E-01 (-0.1391966E-02) number of electron 586.9999973 magnetization augmentation part 200.8906561 magnetization Broyden mixing: rms(total) = 0.44424E-01 rms(broyden)= 0.44412E-01 rms(prec ) = 0.54701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5547 2.3889 2.3889 1.0830 0.9345 0.8449 0.4682 0.3268 0.2318 0.2318 0.1860 0.1758 0.1422 0.0736 0.0784 0.1203 0.1014 0.0980 0.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257253.34634214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.85624888 PAW double counting = 30747.47050154 -28485.30660750 entropy T*S EENTRO = -2.69765516 eigenvalues EBANDS = -4324.20070590 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.65147377 eV energy without entropy = -550.95381861 energy(sigma->0) = -552.30264619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 1.67: real time 1.67 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.66: real time 8.66 RMM-DIIS: cpu time 19.90: real time 19.89 ORTHCH: cpu time 1.93: real time 1.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.09: real time 0.09 -------------------------------------------- LOOP: cpu time 35.19: real time 35.18 eigenvalue-minimisations : 779 total energy-change (2. order) : 0.7037670E-03 (-0.1026675E-02) number of electron 586.9999974 magnetization augmentation part 200.8922987 magnetization Broyden mixing: rms(total) = 0.65704E-01 rms(broyden)= 0.65700E-01 rms(prec ) = 0.77423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5857 2.5810 2.5810 1.2055 0.9880 0.9880 0.7402 0.3252 0.2553 0.2076 0.2076 0.1775 0.1555 0.1398 0.0736 0.0784 0.1199 0.0977 0.1016 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257267.17228482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.77396670 PAW double counting = 30742.98666767 -28480.83177835 entropy T*S EENTRO = -2.70759171 eigenvalues EBANDS = -4310.43740035 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.65077000 eV energy without entropy = -550.94317829 energy(sigma->0) = -552.29697415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 18.60: real time 18.70 SETDIJ: cpu time 0.24: real time 0.24 EDDIAG: cpu time 29.72: real time 29.70 RMM-DIIS: cpu time 18.86: real time 18.85 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.94: real time 2.93 MIXING: cpu time 0.10: real time 0.10 -------------------------------------------- LOOP: cpu time 72.41: real time 72.50 eigenvalue-minimisations : 752 total energy-change (2. order) : 0.4191718E-02 (-0.8345612E-03) number of electron 586.9999973 magnetization augmentation part 200.9016403 magnetization Broyden mixing: rms(total) = 0.44969E-01 rms(broyden)= 0.44965E-01 rms(prec ) = 0.53225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5803 2.6414 2.6414 1.2130 1.0514 1.0514 0.7503 0.3199 0.2743 0.2207 0.2207 0.1809 0.1809 0.1464 0.1378 0.0736 0.0784 0.1199 0.0977 0.1016 0.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257289.69648466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.65408990 PAW double counting = 30735.75654327 -28473.63646906 entropy T*S EENTRO = -2.72142934 eigenvalues EBANDS = -4287.98023286 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.64657829 eV energy without entropy = -550.92514894 energy(sigma->0) = -552.28586361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 8.56: real time 8.56 SETDIJ: cpu time 0.01: real time 0.02 EDDIAG: cpu time 8.63: real time 8.63 RMM-DIIS: cpu time 20.21: real time 20.20 ORTHCH: cpu time 1.93: real time 1.93 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.10: real time 0.10 -------------------------------------------- LOOP: cpu time 42.38: real time 42.36 eigenvalue-minimisations : 804 total energy-change (2. order) :-0.6140980E-03 (-0.3487820E-03) number of electron 586.9999974 magnetization augmentation part 200.8978533 magnetization Broyden mixing: rms(total) = 0.38556E-01 rms(broyden)= 0.38553E-01 rms(prec ) = 0.46434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5804 2.6974 2.6974 1.2319 1.0841 1.0841 0.7949 0.4220 0.3395 0.2356 0.2356 0.1891 0.1852 0.1584 0.1391 0.0736 0.0784 0.1222 0.1158 0.1056 0.1015 0.0977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257297.31929388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.62636343 PAW double counting = 30733.17695043 -28471.07066543 entropy T*S EENTRO = -2.72248396 eigenvalues EBANDS = -4280.37092039 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.64719239 eV energy without entropy = -550.92470842 energy(sigma->0) = -552.28595040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 1.67: real time 1.67 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.62: real time 8.62 RMM-DIIS: cpu time 19.23: real time 19.21 ORTHCH: cpu time 1.94: real time 1.94 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.11: real time 0.11 -------------------------------------------- LOOP: cpu time 34.49: real time 34.48 eigenvalue-minimisations : 757 total energy-change (2. order) :-0.2714567E-02 (-0.2396447E-03) number of electron 586.9999973 magnetization augmentation part 200.8943130 magnetization Broyden mixing: rms(total) = 0.39156E-01 rms(broyden)= 0.39154E-01 rms(prec ) = 0.46436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6200 3.1220 2.6882 1.7609 1.1754 0.9470 0.9470 0.6594 0.3304 0.2522 0.2154 0.2154 0.1806 0.1806 0.1496 0.1382 0.0736 0.0784 0.1202 0.1059 0.0977 0.1027 0.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257305.51285618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.60020090 PAW double counting = 30730.45457055 -28468.36860390 entropy T*S EENTRO = -2.71676153 eigenvalues EBANDS = -4272.19163925 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.64990695 eV energy without entropy = -550.93314542 energy(sigma->0) = -552.29152619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 17.22: real time 18.81 SETDIJ: cpu time 0.18: real time 0.24 EDDIAG: cpu time 35.64: real time 40.51 RMM-DIIS: cpu time 19.03: real time 19.02 ORTHCH: cpu time 2.01: real time 2.01 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.12: real time 0.12 -------------------------------------------- LOOP: cpu time 77.13: real time 83.63 eigenvalue-minimisations : 741 total energy-change (2. order) :-0.6033429E-02 (-0.3443448E-03) number of electron 586.9999974 magnetization augmentation part 200.8922186 magnetization Broyden mixing: rms(total) = 0.29098E-01 rms(broyden)= 0.29095E-01 rms(prec ) = 0.34037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 3.3898 2.7513 1.9059 1.1961 0.9520 0.9520 0.6833 0.3289 0.2645 0.2277 0.2277 0.1928 0.1800 0.1651 0.1395 0.1395 0.0736 0.0784 0.1198 0.1056 0.1020 0.0977 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257322.30762693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.55072598 PAW double counting = 30725.28831425 -28463.25423892 entropy T*S EENTRO = -2.70437033 eigenvalues EBANDS = -4255.41287673 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.65594038 eV energy without entropy = -550.95157005 energy(sigma->0) = -552.30375522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 17.23: real time 19.01 SETDIJ: cpu time 0.12: real time 0.24 EDDIAG: cpu time 37.67: real time 39.49 RMM-DIIS: cpu time 19.27: real time 19.26 ORTHCH: cpu time 1.99: real time 1.99 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.12: real time 0.12 -------------------------------------------- LOOP: cpu time 79.32: real time 83.04 eigenvalue-minimisations : 756 total energy-change (2. order) :-0.2581978E-02 (-0.1521128E-03) number of electron 586.9999973 magnetization augmentation part 200.8893622 magnetization Broyden mixing: rms(total) = 0.14844E-01 rms(broyden)= 0.14842E-01 rms(prec ) = 0.18281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 3.6883 2.7240 1.9808 1.2189 0.9598 0.9598 0.7152 0.4597 0.3322 0.2409 0.2409 0.2018 0.2018 0.1661 0.1661 0.1380 0.1380 0.0736 0.0784 0.1198 0.1056 0.1018 0.0977 0.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257329.46126335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.53311743 PAW double counting = 30723.47557884 -28461.46119735 entropy T*S EENTRO = -2.70646004 eigenvalues EBANDS = -4248.25764730 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.65852236 eV energy without entropy = -550.95206232 energy(sigma->0) = -552.30529234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 11.76: real time 12.22 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.81: real time 8.81 RMM-DIIS: cpu time 20.36: real time 20.35 ORTHCH: cpu time 2.00: real time 1.99 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.13: real time 0.13 -------------------------------------------- LOOP: cpu time 45.99: real time 46.45 eigenvalue-minimisations : 781 total energy-change (2. order) :-0.3700588E-02 (-0.1026410E-03) number of electron 586.9999974 magnetization augmentation part 200.8859274 magnetization Broyden mixing: rms(total) = 0.22785E-01 rms(broyden)= 0.22784E-01 rms(prec ) = 0.27141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6682 4.3340 2.6758 2.1420 1.2791 1.0058 1.0058 0.9618 0.6426 0.3311 0.2494 0.2362 0.2082 0.2082 0.1713 0.1713 0.0736 0.0784 0.1466 0.1366 0.1237 0.1187 0.1057 0.1017 0.0977 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257335.71532871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.51687716 PAW double counting = 30723.00469302 -28461.00850367 entropy T*S EENTRO = -2.70585421 eigenvalues EBANDS = -4242.00593648 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.66222295 eV energy without entropy = -550.95636873 energy(sigma->0) = -552.30929584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 1.78: real time 1.78 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.81: real time 8.81 RMM-DIIS: cpu time 20.23: real time 20.22 ORTHCH: cpu time 2.00: real time 2.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.92 MIXING: cpu time 0.13: real time 0.14 -------------------------------------------- LOOP: cpu time 35.90: real time 35.88 eigenvalue-minimisations : 757 total energy-change (2. order) :-0.5031288E-02 (-0.1091773E-03) number of electron 586.9999973 magnetization augmentation part 200.8834692 magnetization Broyden mixing: rms(total) = 0.19543E-01 rms(broyden)= 0.19541E-01 rms(prec ) = 0.22972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6755 4.7397 2.6866 2.2327 1.3691 1.1308 0.9633 0.9633 0.6521 0.3310 0.2566 0.2303 0.2303 0.1947 0.1947 0.1652 0.1652 0.1383 0.1383 0.0736 0.0784 0.1199 0.1061 0.1043 0.1014 0.0976 0.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257344.53867926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49497197 PAW double counting = 30722.76928620 -28460.79902001 entropy T*S EENTRO = -2.70873410 eigenvalues EBANDS = -4233.18071936 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.66725424 eV energy without entropy = -550.95852013 energy(sigma->0) = -552.31288718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 18.88: real time 18.86 SETDIJ: cpu time 0.24: real time 0.24 EDDIAG: cpu time 64.90: real time 64.84 RMM-DIIS: cpu time 21.84: real time 21.83 ORTHCH: cpu time 38.45: real time 38.41 DOS: cpu time 0.42: real time 0.42 CHARGE: cpu time 4.46: real time 4.46 MIXING: cpu time 0.14: real time 0.14 -------------------------------------------- LOOP: cpu time 149.33: real time 149.21 eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2034607E-02 (-0.5468451E-04) number of electron 586.9999974 magnetization augmentation part 200.8838577 magnetization Broyden mixing: rms(total) = 0.62105E-02 rms(broyden)= 0.62084E-02 rms(prec ) = 0.76882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 5.0149 2.6958 2.2863 1.4146 1.1651 0.9582 0.9582 0.6568 0.4397 0.3300 0.2530 0.2356 0.2239 0.1915 0.1915 0.1651 0.1589 0.0736 0.0784 0.1364 0.1364 0.1197 0.1053 0.1040 0.1014 0.0976 0.0984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257348.39577416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48687810 PAW double counting = 30722.71249379 -28460.75198385 entropy T*S EENTRO = -2.71203763 eigenvalues EBANDS = -4229.32069315 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.66928884 eV energy without entropy = -550.95725121 energy(sigma->0) = -552.31327002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 20.31: real time 20.29 SETDIJ: cpu time 0.24: real time 0.24 EDDIAG: cpu time 13.52: real time 13.51 RMM-DIIS: cpu time 20.15: real time 20.14 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.94: real time 2.94 MIXING: cpu time 0.15: real time 0.15 -------------------------------------------- LOOP: cpu time 59.27: real time 59.23 eigenvalue-minimisations : 757 total energy-change (2. order) :-0.2388859E-02 (-0.2866907E-04) number of electron 586.9999974 magnetization augmentation part 200.8832975 magnetization Broyden mixing: rms(total) = 0.81471E-02 rms(broyden)= 0.81465E-02 rms(prec ) = 0.95582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7161 5.5659 2.8128 2.3265 1.6276 1.2189 0.9862 0.9862 0.8851 0.6498 0.3306 0.2556 0.2421 0.2190 0.2088 0.1914 0.1798 0.1624 0.1545 0.0736 0.0784 0.1357 0.1357 0.1197 0.1056 0.0976 0.0983 0.1012 0.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257351.08834044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48449129 PAW double counting = 30722.84078248 -28460.88394044 entropy T*S EENTRO = -2.71071521 eigenvalues EBANDS = -4226.63055707 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.67167770 eV energy without entropy = -550.96096249 energy(sigma->0) = -552.31632010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 1.73: real time 1.73 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.75: real time 8.75 RMM-DIIS: cpu time 18.85: real time 18.84 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.15: real time 0.15 -------------------------------------------- LOOP: cpu time 34.40: real time 34.38 eigenvalue-minimisations : 729 total energy-change (2. order) :-0.3652447E-02 (-0.3227149E-04) number of electron 586.9999974 magnetization augmentation part 200.8842130 magnetization Broyden mixing: rms(total) = 0.61764E-02 rms(broyden)= 0.61759E-02 rms(prec ) = 0.72341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 5.7527 2.8412 2.3581 1.6963 1.2266 0.9974 0.9974 0.9322 0.6504 0.3308 0.2593 0.2408 0.2294 0.2294 0.1932 0.1932 0.1657 0.1657 0.0736 0.0784 0.1466 0.1349 0.1349 0.1196 0.1056 0.1012 0.1027 0.0976 0.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257355.01760747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48371385 PAW double counting = 30723.08824068 -28461.13217864 entropy T*S EENTRO = -2.71088043 eigenvalues EBANDS = -4222.70477472 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.67533015 eV energy without entropy = -550.96444972 energy(sigma->0) = -552.31988993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 6.64: real time 8.06 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.65: real time 8.64 RMM-DIIS: cpu time 18.40: real time 18.39 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.94: real time 2.94 MIXING: cpu time 0.16: real time 0.16 -------------------------------------------- LOOP: cpu time 38.76: real time 40.18 eigenvalue-minimisations : 708 total energy-change (2. order) :-0.1140418E-02 (-0.1114393E-04) number of electron 586.9999974 magnetization augmentation part 200.8845870 magnetization Broyden mixing: rms(total) = 0.29672E-02 rms(broyden)= 0.29668E-02 rms(prec ) = 0.37398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 5.9524 2.9296 2.3288 1.8612 1.1580 1.1580 0.9595 0.9595 0.7139 0.6407 0.3303 0.2575 0.2453 0.2211 0.2119 0.1961 0.1828 0.0736 0.0784 0.1655 0.1583 0.1430 0.1350 0.1350 0.1197 0.1056 0.1028 0.1012 0.0976 0.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257356.05335699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48343724 PAW double counting = 30723.24315606 -28461.28636792 entropy T*S EENTRO = -2.71065764 eigenvalues EBANDS = -4221.67139110 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.67647057 eV energy without entropy = -550.96581292 energy(sigma->0) = -552.32114175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 1.73: real time 1.73 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.64: real time 8.64 RMM-DIIS: cpu time 17.84: real time 17.83 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.17: real time 0.17 -------------------------------------------- LOOP: cpu time 33.29: real time 33.27 eigenvalue-minimisations : 691 total energy-change (2. order) :-0.2742823E-02 (-0.1125716E-04) number of electron 586.9999974 magnetization augmentation part 200.8843836 magnetization Broyden mixing: rms(total) = 0.47349E-02 rms(broyden)= 0.47347E-02 rms(prec ) = 0.54009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7569 6.3053 3.1561 2.2788 2.2788 1.3293 1.3293 0.9571 0.9571 0.8648 0.6476 0.3305 0.2580 0.2493 0.2229 0.2229 0.1944 0.1944 0.1794 0.0736 0.0784 0.1629 0.1578 0.1402 0.1349 0.1349 0.1196 0.1056 0.1028 0.1012 0.0976 0.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257357.56841999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48445085 PAW double counting = 30723.57400700 -28461.61087361 entropy T*S EENTRO = -2.71092085 eigenvalues EBANDS = -4220.16413936 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.67921339 eV energy without entropy = -550.96829254 energy(sigma->0) = -552.32375297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 22.45: real time 22.43 SETDIJ: cpu time 0.25: real time 0.25 EDDIAG: cpu time 67.93: real time 67.87 RMM-DIIS: cpu time 20.36: real time 20.35 ORTHCH: cpu time 7.65: real time 7.65 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.94: real time 2.94 MIXING: cpu time 0.18: real time 0.18 -------------------------------------------- LOOP: cpu time 121.77: real time 121.68 eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2400874E-02 (-0.1348146E-04) number of electron 586.9999974 magnetization augmentation part 200.8839746 magnetization Broyden mixing: rms(total) = 0.22701E-02 rms(broyden)= 0.22698E-02 rms(prec ) = 0.26899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 6.4495 3.2472 2.3365 2.3365 1.3489 1.3489 0.9593 0.9593 0.8669 0.6466 0.3359 0.3249 0.2624 0.2363 0.2363 0.2047 0.2047 0.1843 0.1752 0.0736 0.0784 0.1624 0.1565 0.1378 0.1357 0.1348 0.1196 0.1056 0.1028 0.1012 0.0976 0.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257359.12662530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48541175 PAW double counting = 30723.89375363 -28461.92373842 entropy T*S EENTRO = -2.71048650 eigenvalues EBANDS = -4218.61469021 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68161426 eV energy without entropy = -550.97112777 energy(sigma->0) = -552.32637102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 19.04: real time 19.03 SETDIJ: cpu time 0.25: real time 0.25 EDDIAG: cpu time 13.81: real time 13.80 RMM-DIIS: cpu time 14.73: real time 14.72 ORTHCH: cpu time 2.05: real time 2.05 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.96: real time 2.96 MIXING: cpu time 0.18: real time 0.18 -------------------------------------------- LOOP: cpu time 53.03: real time 53.00 eigenvalue-minimisations : 541 total energy-change (2. order) :-0.7902217E-03 (-0.4319509E-05) number of electron 586.9999974 magnetization augmentation part 200.8840239 magnetization Broyden mixing: rms(total) = 0.20260E-02 rms(broyden)= 0.20258E-02 rms(prec ) = 0.24020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7885 6.8744 3.5315 2.5054 2.4265 1.5184 1.2219 0.9776 0.9776 0.9025 0.9025 0.6515 0.3303 0.2615 0.2446 0.2324 0.2184 0.2050 0.1925 0.1839 0.0736 0.0784 0.1632 0.1632 0.1513 0.1367 0.1367 0.1344 0.1196 0.1056 0.0976 0.0983 0.1028 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257359.57440191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48538602 PAW double counting = 30723.96386125 -28461.99245357 entropy T*S EENTRO = -2.71058116 eigenvalues EBANDS = -4218.16902735 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68240449 eV energy without entropy = -550.97182332 energy(sigma->0) = -552.32711391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 1.86: real time 1.86 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.85: real time 8.84 RMM-DIIS: cpu time 15.77: real time 15.76 ORTHCH: cpu time 2.05: real time 2.05 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.94: real time 2.94 MIXING: cpu time 0.19: real time 0.19 -------------------------------------------- LOOP: cpu time 31.67: real time 31.66 eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1455654E-02 (-0.8307436E-05) number of electron 586.9999974 magnetization augmentation part 200.8836653 magnetization Broyden mixing: rms(total) = 0.24470E-02 rms(broyden)= 0.24469E-02 rms(prec ) = 0.28049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 7.1908 3.8382 2.6755 2.3478 1.6694 1.1595 1.1595 0.9717 0.9717 0.8754 0.6500 0.3303 0.2616 0.2501 0.2307 0.2307 0.2131 0.1929 0.1929 0.0736 0.0784 0.1738 0.1655 0.1555 0.1443 0.1378 0.1349 0.1349 0.1196 0.1056 0.0976 0.0983 0.1028 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.42326200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48553780 PAW double counting = 30723.99586491 -28462.02259080 entropy T*S EENTRO = -2.71062470 eigenvalues EBANDS = -4217.32329401 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68386014 eV energy without entropy = -550.97323543 energy(sigma->0) = -552.32854779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 17.02: real time 18.95 SETDIJ: cpu time 0.25: real time 0.25 EDDIAG: cpu time 33.33: real time 37.60 RMM-DIIS: cpu time 14.51: real time 14.50 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.20: real time 0.20 -------------------------------------------- LOOP: cpu time 70.18: real time 76.38 eigenvalue-minimisations : 533 total energy-change (2. order) :-0.5406381E-03 (-0.3634132E-05) number of electron 586.9999974 magnetization augmentation part 200.8837985 magnetization Broyden mixing: rms(total) = 0.75067E-03 rms(broyden)= 0.75045E-03 rms(prec ) = 0.94630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8147 7.3375 4.0808 2.6594 2.4065 1.7367 1.2231 1.2231 0.9620 0.9620 0.8363 0.7260 0.6552 0.3303 0.2634 0.2467 0.2371 0.2220 0.2074 0.1963 0.1849 0.1743 0.0736 0.0784 0.1618 0.1577 0.1417 0.1360 0.1360 0.1332 0.1196 0.1056 0.0976 0.0983 0.1028 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.72568423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48575234 PAW double counting = 30723.97955821 -28462.00604210 entropy T*S EENTRO = -2.71095816 eigenvalues EBANDS = -4217.02110643 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68440078 eV energy without entropy = -550.97344262 energy(sigma->0) = -552.32892170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 2.89: real time 3.62 SETDIJ: cpu time 0.02: real time 0.02 EDDIAG: cpu time 8.68: real time 8.67 RMM-DIIS: cpu time 14.32: real time 14.31 ORTHCH: cpu time 1.92: real time 1.92 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.90: real time 2.90 MIXING: cpu time 0.20: real time 0.21 -------------------------------------------- LOOP: cpu time 30.94: real time 31.69 eigenvalue-minimisations : 519 total energy-change (2. order) :-0.5855721E-03 (-0.3048627E-05) number of electron 586.9999974 magnetization augmentation part 200.8838924 magnetization Broyden mixing: rms(total) = 0.15093E-02 rms(broyden)= 0.15093E-02 rms(prec ) = 0.17231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 7.5501 4.4998 2.5839 2.5839 1.9477 1.3223 1.3223 0.9641 0.9641 0.9249 0.9249 0.6507 0.3303 0.2630 0.2491 0.2327 0.2273 0.2030 0.2030 0.1821 0.1821 0.0736 0.0784 0.1627 0.1627 0.1557 0.1406 0.1359 0.1359 0.1330 0.1196 0.1056 0.0976 0.0983 0.1028 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.82253349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48704095 PAW double counting = 30723.84917026 -28461.87605097 entropy T*S EENTRO = -2.71082260 eigenvalues EBANDS = -4216.92329287 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68498635 eV energy without entropy = -550.97416375 energy(sigma->0) = -552.32957505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 1.63: real time 1.63 SETDIJ: cpu time 0.02: real time 0.02 EDDIAG: cpu time 8.67: real time 8.67 RMM-DIIS: cpu time 14.53: real time 14.52 ORTHCH: cpu time 1.92: real time 1.92 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.90: real time 2.90 MIXING: cpu time 0.21: real time 0.21 -------------------------------------------- LOOP: cpu time 29.89: real time 29.88 eigenvalue-minimisations : 524 total energy-change (2. order) :-0.4880769E-03 (-0.3100750E-05) number of electron 586.9999974 magnetization augmentation part 200.8841946 magnetization Broyden mixing: rms(total) = 0.63186E-03 rms(broyden)= 0.63174E-03 rms(prec ) = 0.75316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8342 7.5843 4.6995 2.6113 2.6113 2.0218 1.3298 1.3298 0.9675 0.9675 0.9394 0.9394 0.6505 0.3504 0.3302 0.2651 0.2439 0.2439 0.2182 0.2137 0.1926 0.1893 0.0736 0.0784 0.1753 0.1629 0.1584 0.0976 0.0983 0.1056 0.1012 0.1028 0.1196 0.1484 0.1388 0.1355 0.1355 0.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.89321906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48831673 PAW double counting = 30723.71396581 -28461.74155200 entropy T*S EENTRO = -2.71068185 eigenvalues EBANDS = -4216.85125487 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68547443 eV energy without entropy = -550.97479258 energy(sigma->0) = -552.33013350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 17.85: real time 18.87 SETDIJ: cpu time 0.25: real time 0.25 EDDIAG: cpu time 34.99: real time 39.08 RMM-DIIS: cpu time 12.53: real time 12.53 ORTHCH: cpu time 1.94: real time 1.94 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.91: real time 2.91 MIXING: cpu time 0.22: real time 0.22 -------------------------------------------- LOOP: cpu time 70.70: real time 75.82 eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1776409E-03 (-0.1078894E-05) number of electron 586.9999974 magnetization augmentation part 200.8842804 magnetization Broyden mixing: rms(total) = 0.59727E-03 rms(broyden)= 0.59722E-03 rms(prec ) = 0.70029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8589 7.6248 5.1871 2.7037 2.7037 2.1506 1.5263 1.1711 1.1711 0.9703 0.9703 0.8766 0.8766 0.6512 0.3303 0.2637 0.2473 0.2394 0.2193 0.2161 0.1985 0.1985 0.0736 0.0784 0.1840 0.1756 0.1621 0.1582 0.0976 0.0983 0.1056 0.1012 0.1028 0.1196 0.1452 0.1380 0.1353 0.1353 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.89956460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48881296 PAW double counting = 30723.68133102 -28461.70934121 entropy T*S EENTRO = -2.71077935 eigenvalues EBANDS = -4216.84406924 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68565207 eV energy without entropy = -550.97487271 energy(sigma->0) = -552.33026239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 18.92: real time 18.99 SETDIJ: cpu time 0.24: real time 0.24 EDDIAG: cpu time 9.11: real time 9.10 RMM-DIIS: cpu time 13.90: real time 13.90 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.23: real time 0.23 -------------------------------------------- LOOP: cpu time 47.30: real time 47.37 eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2887816E-03 (-0.1659629E-05) number of electron 586.9999974 magnetization augmentation part 200.8842854 magnetization Broyden mixing: rms(total) = 0.53056E-03 rms(broyden)= 0.53052E-03 rms(prec ) = 0.60806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8595 7.6380 5.4538 2.7656 2.7656 2.2062 1.5744 1.2221 1.2221 0.9721 0.9721 0.8956 0.8956 0.6510 0.3303 0.2591 0.2585 0.2434 0.2434 0.2170 0.2170 0.1927 0.1927 0.0736 0.0784 0.1789 0.1731 0.1610 0.1580 0.0976 0.0983 0.1056 0.1012 0.1028 0.1196 0.1437 0.1373 0.1353 0.1353 0.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.92527889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.48971766 PAW double counting = 30723.65355553 -28461.68244799 entropy T*S EENTRO = -2.71077340 eigenvalues EBANDS = -4216.81686271 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68594085 eV energy without entropy = -550.97516745 energy(sigma->0) = -552.33055415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 1.73: real time 1.73 SETDIJ: cpu time 0.01: real time 0.01 EDDIAG: cpu time 8.81: real time 8.80 RMM-DIIS: cpu time 11.70: real time 11.69 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.24: real time 0.24 -------------------------------------------- LOOP: cpu time 27.38: real time 27.37 eigenvalue-minimisations : 387 total energy-change (2. order) :-0.9504640E-04 (-0.5903402E-06) number of electron 586.9999974 magnetization augmentation part 200.8843584 magnetization Broyden mixing: rms(total) = 0.27245E-03 rms(broyden)= 0.27241E-03 rms(prec ) = 0.33248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8728 7.6776 5.7197 2.8347 2.8347 2.2559 1.6450 1.2707 1.2707 0.9738 0.9738 0.8990 0.8990 0.7602 0.6522 0.3303 0.2641 0.2477 0.2419 0.2249 0.2236 0.2080 0.1953 0.1872 0.0736 0.0784 0.1755 0.1668 0.1603 0.1582 0.0976 0.0983 0.1012 0.1056 0.1028 0.1196 0.1431 0.1371 0.1353 0.1353 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.93951741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49003165 PAW double counting = 30723.65020304 -28461.67943061 entropy T*S EENTRO = -2.71083274 eigenvalues EBANDS = -4216.80201080 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68603590 eV energy without entropy = -550.97520316 energy(sigma->0) = -552.33061953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 19.29: real time 19.27 SETDIJ: cpu time 0.26: real time 0.26 EDDIAG: cpu time 42.96: real time 42.92 RMM-DIIS: cpu time 11.57: real time 11.56 ORTHCH: cpu time 2.04: real time 2.04 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.95: real time 2.94 MIXING: cpu time 0.25: real time 0.25 -------------------------------------------- LOOP: cpu time 79.32: real time 79.27 eigenvalue-minimisations : 378 total energy-change (2. order) :-0.1228293E-03 (-0.5366479E-06) number of electron 586.9999974 magnetization augmentation part 200.8843411 magnetization Broyden mixing: rms(total) = 0.44047E-03 rms(broyden)= 0.44045E-03 rms(prec ) = 0.50019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8869 7.7574 6.0789 2.9542 2.9542 2.3365 1.8030 1.2929 1.2474 0.9757 0.9757 1.0070 1.0070 0.8998 0.6513 0.3303 0.2638 0.2496 0.2368 0.2368 0.2186 0.2128 0.0736 0.0784 0.1932 0.1932 0.1808 0.1755 0.0976 0.0983 0.1012 0.1056 0.1028 0.1196 0.1615 0.1586 0.1510 0.1425 0.1365 0.1361 0.1349 0.1311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257360.97627334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49039941 PAW double counting = 30723.66468233 -28461.69406048 entropy T*S EENTRO = -2.71082424 eigenvalues EBANDS = -4216.76486786 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68615873 eV energy without entropy = -550.97533448 energy(sigma->0) = -552.33074660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 2.52: real time 2.87 SETDIJ: cpu time 0.03: real time 0.03 EDDIAG: cpu time 8.77: real time 8.77 RMM-DIIS: cpu time 11.44: real time 11.44 ORTHCH: cpu time 1.98: real time 1.98 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.25: real time 0.26 -------------------------------------------- LOOP: cpu time 27.93: real time 28.28 eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8774069E-04 (-0.4159113E-06) number of electron 586.9999974 magnetization augmentation part 200.8843238 magnetization Broyden mixing: rms(total) = 0.20121E-03 rms(broyden)= 0.20117E-03 rms(prec ) = 0.23677E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8810 7.7836 6.1842 3.0055 2.9847 2.3602 1.8487 1.4128 1.1409 1.1409 0.9751 0.9751 0.9141 0.9141 0.6513 0.3303 0.3074 0.2650 0.2483 0.2483 0.2325 0.2230 0.2088 0.0736 0.0784 0.1950 0.1879 0.1760 0.1711 0.1616 0.1581 0.0976 0.0983 0.1012 0.1056 0.1028 0.1196 0.1456 0.1391 0.1358 0.1358 0.1337 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257361.01427452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49072133 PAW double counting = 30723.67928543 -28461.70873978 entropy T*S EENTRO = -2.71078453 eigenvalues EBANDS = -4216.72659600 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68624647 eV energy without entropy = -550.97546194 energy(sigma->0) = -552.33085420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 1.71: real time 1.71 SETDIJ: cpu time 0.03: real time 0.03 EDDIAG: cpu time 8.77: real time 8.77 RMM-DIIS: cpu time 11.00: real time 11.00 ORTHCH: cpu time 1.99: real time 1.99 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.92 MIXING: cpu time 0.26: real time 0.26 -------------------------------------------- LOOP: cpu time 26.69: real time 26.68 eigenvalue-minimisations : 281 total energy-change (2. order) :-0.2649390E-04 (-0.1943018E-06) number of electron 586.9999974 magnetization augmentation part 200.8843424 magnetization Broyden mixing: rms(total) = 0.15764E-03 rms(broyden)= 0.15762E-03 rms(prec ) = 0.18885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 7.8410 6.4157 3.4077 2.8411 2.4034 1.9706 1.5408 1.2418 1.2418 0.9814 0.9814 0.8920 0.8920 0.8873 0.6515 0.3303 0.2641 0.2497 0.2452 0.2351 0.2228 0.2069 0.2060 0.0736 0.0784 0.1934 0.1884 0.1750 0.1694 0.1604 0.1584 0.0976 0.0983 0.1012 0.1056 0.1028 0.1196 0.1441 0.1380 0.1354 0.1354 0.1326 0.1280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257361.03026671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49081080 PAW double counting = 30723.68504398 -28461.71444399 entropy T*S EENTRO = -2.71078960 eigenvalues EBANDS = -4216.71059011 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68627296 eV energy without entropy = -550.97548336 energy(sigma->0) = -552.33087816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 1.71: real time 1.71 SETDIJ: cpu time 0.03: real time 0.03 EDDIAG: cpu time 8.76: real time 8.76 RMM-DIIS: cpu time 10.52: real time 10.51 ORTHCH: cpu time 1.97: real time 1.97 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.94: real time 2.94 MIXING: cpu time 0.28: real time 0.28 -------------------------------------------- LOOP: cpu time 26.21: real time 26.20 eigenvalue-minimisations : 277 total energy-change (2. order) :-0.5633525E-04 (-0.1873224E-06) number of electron 586.9999974 magnetization augmentation part 200.8843690 magnetization Broyden mixing: rms(total) = 0.15545E-03 rms(broyden)= 0.15544E-03 rms(prec ) = 0.17889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 7.8680 6.5588 3.5889 2.8509 2.3894 2.1060 1.5730 1.2908 1.2908 0.9849 0.9849 0.9205 0.9205 0.8845 0.6515 0.3303 0.2637 0.2431 0.2431 0.2472 0.2415 0.2216 0.2111 0.0736 0.0784 0.1947 0.1934 0.1862 0.1753 0.0976 0.0983 0.1012 0.1028 0.1056 0.1660 0.1598 0.1585 0.1196 0.1437 0.1378 0.1353 0.1353 0.1323 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257361.07076058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49098355 PAW double counting = 30723.70083176 -28461.72992299 entropy T*S EENTRO = -2.71079849 eigenvalues EBANDS = -4216.67027972 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68632930 eV energy without entropy = -550.97553081 energy(sigma->0) = -552.33093005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 8.52: real time 9.16 SETDIJ: cpu time 0.03: real time 0.03 EDDIAG: cpu time 8.79: real time 8.78 RMM-DIIS: cpu time 9.71: real time 9.70 ORTHCH: cpu time 2.00: real time 2.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.93: real time 2.93 MIXING: cpu time 0.27: real time 0.27 -------------------------------------------- LOOP: cpu time 32.25: real time 32.89 eigenvalue-minimisations : 214 total energy-change (2. order) :-0.1892538E-04 (-0.9252479E-07) number of electron 586.9999974 magnetization augmentation part 200.8843525 magnetization Broyden mixing: rms(total) = 0.92789E-04 rms(broyden)= 0.92777E-04 rms(prec ) = 0.11061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9114 7.9540 6.6152 3.8018 2.7567 2.4113 2.0285 1.4819 1.3352 1.0037 1.0037 0.9176 0.4820 0.3656 0.2635 0.2549 0.2459 0.2361 0.0736 0.0781 0.2162 0.2073 0.2073 0.0975 0.0978 0.1016 0.1045 0.1863 0.1819 0.1760 0.1727 0.1659 0.1615 0.1203 0.1256 0.1256 0.1449 0.1449 0.1381 0.1381 0.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257361.08706045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49104960 PAW double counting = 30723.70667547 -28461.73558943 entropy T*S EENTRO = -2.71080420 eigenvalues EBANDS = -4216.65410428 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68634822 eV energy without entropy = -550.97554402 energy(sigma->0) = -552.33094612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 1.77: real time 1.77 SETDIJ: cpu time 0.03: real time 0.03 EDDIAG: cpu time 8.78: real time 8.77 RMM-DIIS: cpu time 9.69: real time 9.68 ORTHCH: cpu time 2.00: real time 1.99 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.92 MIXING: cpu time 0.24: real time 0.25 -------------------------------------------- LOOP: cpu time 25.43: real time 25.42 eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1817399E-04 (-0.6663828E-07) number of electron 586.9999974 magnetization augmentation part 200.8843782 magnetization Broyden mixing: rms(total) = 0.14192E-03 rms(broyden)= 0.14192E-03 rms(prec ) = 0.16304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 8.0378 6.8653 4.1275 2.7362 2.6133 2.1142 1.5666 1.3978 1.0775 1.0775 0.9738 0.5079 0.3658 0.2635 0.2549 0.2459 0.2357 0.0736 0.0781 0.2241 0.2081 0.2081 0.1914 0.0976 0.0978 0.1016 0.1045 0.1854 0.1784 0.1759 0.1663 0.1624 0.1219 0.1247 0.1247 0.1519 0.1326 0.1383 0.1383 0.1435 0.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257361.10381748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49105053 PAW double counting = 30723.71476172 -28461.74349017 entropy T*S EENTRO = -2.71080057 eigenvalues EBANDS = -4216.63755364 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68636639 eV energy without entropy = -550.97556582 energy(sigma->0) = -552.33096611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 1.77: real time 1.77 SETDIJ: cpu time 0.03: real time 0.03 EDDIAG: cpu time 8.77: real time 8.76 RMM-DIIS: cpu time 9.27: real time 9.27 ORTHCH: cpu time 2.00: real time 2.00 DOS: cpu time 0.00: real time 0.00 CHARGE: cpu time 2.92: real time 2.92 MIXING: cpu time 0.26: real time 0.26 -------------------------------------------- LOOP: cpu time 25.03: real time 25.02 eigenvalue-minimisations : 188 total energy-change (2. order) :-0.1222847E-04 (-0.4531527E-07) number of electron 586.9999974 magnetization augmentation part 200.8843857 magnetization Broyden mixing: rms(total) = 0.60040E-04 rms(broyden)= 0.60027E-04 rms(prec ) = 0.74074E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9251 8.1034 6.9202 4.2939 2.7142 2.7142 2.1176 1.6420 1.3983 1.0866 1.0866 0.9727 0.7143 0.3649 0.2654 0.2654 0.2594 0.2478 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16.38 SETDIJ: cpu time 0.03: real time 0.03 EDDIAG: cpu time 8.65: real time 8.65 RMM-DIIS: cpu time 9.02: real time 9.02 ORTHCH: cpu time 1.96: real time 1.96 DOS: cpu time 0.00: real time 0.00 -------------------------------------------- LOOP: cpu time 34.06: real time 36.05 eigenvalue-minimisations : 136 total energy-change (2. order) :-0.5005713E-05 (-0.1707364E-07) number of electron 586.9999974 magnetization augmentation part 200.8843857 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 149.27162206 Ewald energy TEWEN = 222439.61583223 -Hartree energ DENC = -257361.12378127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -694.49107886 PAW double counting = 30723.71860941 -28461.74710455 entropy T*S EENTRO = -2.71080470 eigenvalues EBANDS = -4216.61780793 atomic energy EATOM = 36870.39812998 --------------------------------------------------- free energy TOTEN = -553.68638363 eV energy without entropy = 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7.753 5 0.435 0.452 7.068 7.955 6 0.433 0.449 7.069 7.951 7 0.436 0.453 7.072 7.961 8 0.436 0.456 7.069 7.960 9 0.435 0.452 7.074 7.960 10 0.433 0.452 7.069 7.954 11 0.431 0.430 7.081 7.943 12 0.430 0.431 7.087 7.948 13 0.433 0.450 7.068 7.951 14 0.436 0.454 7.068 7.958 15 0.429 0.430 7.078 7.937 16 0.387 0.174 7.203 7.764 17 0.388 0.177 7.202 7.768 18 0.390 0.175 7.200 7.764 19 0.391 0.177 7.200 7.768 20 0.388 0.173 7.199 7.760 21 0.386 0.176 7.203 7.765 22 0.361 0.272 7.179 7.812 23 0.390 0.181 7.198 7.769 24 0.387 0.178 7.202 7.767 25 0.386 0.175 7.205 7.765 26 0.384 0.319 7.167 7.871 27 0.361 0.255 7.134 7.749 28 0.360 0.256 7.132 7.749 29 0.360 0.255 7.133 7.748 30 0.360 0.257 7.132 7.749 31 0.358 0.255 7.133 7.745 32 0.363 0.260 7.129 7.751 33 0.360 0.253 7.131 7.745 34 0.360 0.250 7.136 7.746 35 0.361 0.257 7.131 7.750 36 0.360 0.247 7.133 7.740 37 0.363 0.252 7.132 7.746 38 0.361 0.257 7.132 7.750 39 0.365 0.262 7.128 7.755 40 0.362 0.255 7.131 7.749 41 0.359 0.256 7.133 7.748 42 0.361 0.254 7.134 7.748 43 0.365 0.257 7.132 7.754 44 0.363 0.258 7.131 7.752 45 0.363 0.257 7.130 7.750 46 0.356 0.244 7.139 7.739 47 0.362 0.256 7.128 7.745 48 0.357 0.242 7.140 7.739 49 0.355 0.350 7.165 7.869 50 0.360 0.251 7.130 7.742 51 0.356 0.335 7.141 7.832 52 0.359 0.255 7.129 7.744 53 0.357 0.242 7.139 7.738 54 0.364 0.251 7.135 7.750 55 0.388 0.350 7.164 7.902 56 0.984 1.471 0.000 2.455 57 0.871 1.723 0.000 2.594 58 0.880 1.751 0.000 2.631 59 0.876 1.751 0.000 2.628 60 0.877 1.759 0.000 2.636 61 0.877 1.758 0.000 2.635 62 0.878 1.755 0.000 2.633 63 0.853 1.660 0.000 2.512 64 0.854 1.714 0.000 2.568 65 0.857 1.722 0.000 2.579 66 0.859 1.718 0.000 2.577 67 0.860 1.718 0.000 2.578 68 0.859 1.736 0.000 2.595 69 0.860 1.692 0.000 2.552 70 0.875 1.747 0.000 2.623 71 0.865 1.738 0.000 2.603 72 0.876 1.758 0.000 2.634 73 0.877 1.749 0.000 2.626 74 0.876 1.761 0.000 2.637 75 0.644 0.045 0.000 0.689 76 0.650 0.043 0.000 0.694 77 0.650 0.043 0.000 0.693 78 0.650 0.043 0.000 0.693 79 0.651 0.043 0.000 0.694 80 0.649 0.045 0.000 0.694 81 0.645 0.045 0.000 0.691 82 0.646 0.044 0.000 0.690 83 0.646 0.045 0.000 0.691 84 0.644 0.044 0.000 0.688 85 0.650 0.044 0.000 0.694 86 0.648 0.047 0.000 0.695 87 0.650 0.043 0.000 0.693 88 0.649 0.043 0.000 0.693 89 0.650 0.043 0.000 0.693 ------------------------------------------------ tot 47.524 49.492 392.471 489.487 CHARGE: cpu time 2.93: real time 2.93 FORLOC: cpu time 0.72: real time 0.72 FORNL : cpu time 7.93: real time 7.93 STRESS: cpu time 23.78: real time 23.77 FORCOR: cpu time 1.98: real time 1.98 FORHAR: cpu time 1.12: real time 1.12 MIXING: cpu time 0.26: real time 0.26 OFIELD: cpu time 0.00: real time 0.00 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 149.27162 149.27162 149.27162 Ewald 72998.96442 64165.41847 85275.10922 6411.69656-10043.54111-13109.85219 Hartree 84827.43955 75912.72793 96620.96100 6103.73055 -9679.73526-12493.36165 E(xc) -2672.37882 -2668.67912 -2671.18535 0.62203 0.34597 -1.00738 Local ************************************-12512.02265 19740.96106 25601.77839 n-local -1722.06609 -1728.69915 -1714.37129 0.93036 -4.09530 -4.98189 augment 2436.55044 2438.15489 2429.26160 -1.30750 2.31192 4.21804 Kinetic 7498.56232 7451.10625 7501.54958 -4.01582 -15.73697 3.44818 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.21457 -0.28895 -1.49968 -0.36648 0.51031 0.24150 in kB -0.01273 -0.01715 -0.08899 -0.02175 0.03028 0.01433 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 27000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 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0.413E+02 0.221E+02 0.144E+03 -.437E+02 -.218E+02 -.520E+01 0.245E+01 -.337E+00 0.520E-05 -.392E-05 -.797E-05 ----------------------------------------------------------------------------------------------- 0.108E+02 0.126E+02 -.338E+02 0.148E-11 0.174E-11 -.867E-12 -.108E+02 -.127E+02 0.338E+02 0.126E-01 -.105E-01 0.874E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.49443 14.01039 17.21955 0.032265 -0.038665 -0.094991 13.77061 14.13578 19.74913 0.040638 0.028055 0.193127 14.03354 14.26866 22.27345 -0.017385 -0.030118 0.039758 15.95427 13.07629 20.81234 0.001495 0.053604 0.046267 15.66149 13.00211 18.19056 0.113821 -0.056047 -0.023593 15.25091 15.66114 18.08112 0.118040 0.139940 0.048067 12.58916 16.10782 18.34651 -0.059108 0.206285 0.043804 11.36109 13.71186 18.59391 -0.184315 0.051991 0.109455 13.25201 11.81642 18.49210 -0.003905 -0.305818 0.155114 14.41355 11.88481 16.07332 0.047808 -0.153359 -0.115743 15.65914 14.25880 15.78035 -0.004251 0.024569 -0.058542 13.74759 16.19039 15.86342 -0.037649 0.138886 -0.038392 11.33522 14.99354 16.21964 -0.120033 0.061454 -0.083903 11.75819 12.33045 16.31923 -0.044411 -0.075440 -0.128292 13.21029 13.83115 14.64576 0.075329 0.084855 -0.011628 17.75297 11.98705 19.19793 0.069611 -0.006786 -0.064924 16.95372 17.30878 19.00698 0.011589 0.010767 -0.038114 11.68750 18.19838 19.47092 0.022538 -0.014158 -0.036978 9.24575 13.44171 19.97283 -0.006089 -0.013770 0.006456 13.00159 9.60124 19.78960 -0.002246 0.061605 -0.010579 15.30227 9.75000 14.99348 -0.021451 0.046946 -0.057599 17.79945 14.52755 14.39088 0.108425 0.039661 -0.071344 13.96568 18.42838 14.67478 -0.028185 0.007999 0.026623 9.19596 15.98619 15.28699 -0.008036 -0.021963 -0.039709 10.03059 10.66926 15.46813 -0.020559 -0.036974 -0.077603 12.98210 13.69954 12.09671 -0.028453 -0.013575 -0.195718 15.54990 15.83116 20.72395 -0.005517 -0.044875 -0.021814 12.81895 16.27755 20.97164 0.028107 0.042767 0.011744 11.58917 13.82526 21.23225 -0.013933 0.029380 -0.000727 13.50112 11.88842 21.13193 0.005225 -0.058204 0.002641 17.46637 14.68581 19.13403 0.049504 -0.045763 0.000974 15.42819 10.73156 19.53809 0.007545 -0.044049 0.003518 16.60646 10.81062 17.02892 0.082277 0.059195 0.119827 17.87169 13.27865 16.77479 0.057221 -0.119861 0.036031 14.36430 17.82803 19.28693 -0.084012 0.074973 0.031562 17.48174 15.95678 16.71234 -0.013395 0.066737 0.018896 15.51055 17.95959 16.78221 0.040333 -0.033199 0.048407 10.40069 15.86498 19.79171 -0.059031 0.004539 0.029865 12.82721 18.37607 17.04302 -0.022208 0.031468 -0.021932 10.35812 17.15466 17.35650 0.029409 0.074183 0.070412 11.06442 11.45256 19.94890 0.003893 -0.021428 0.033580 9.10556 14.72597 17.63397 0.023203 -0.000188 -0.011136 9.55384 11.98779 17.72439 -0.073172 0.036580 0.010580 11.46834 10.04918 17.61356 0.025874 -0.041634 0.029950 14.16332 9.58333 17.39799 0.030457 0.016475 -0.072889 16.59164 12.12715 14.59719 -0.012915 -0.029585 0.004210 12.67677 10.16077 15.12369 -0.092095 -0.003963 -0.008129 14.15310 11.70496 13.41292 0.037274 -0.079149 0.086442 15.41100 14.27425 13.06603 -0.022715 -0.004235 0.053902 11.56073 17.26220 14.86288 -0.037215 -0.032655 -0.011520 13.42907 16.20301 13.17102 0.066239 0.018280 0.023369 9.52870 13.31842 15.29988 -0.011588 -0.017417 -0.050646 11.00622 14.84316 13.57683 -0.041075 0.068401 0.066144 11.45379 12.17477 13.65704 -0.041873 -0.097435 0.016995 16.01406 16.60156 14.46199 -0.035704 -0.018893 -0.057477 17.09487 16.56048 12.49079 0.036140 -0.026014 -0.002499 17.48880 18.17153 11.66212 -0.006801 -0.008121 -0.008888 17.47046 19.36175 12.41470 -0.000294 -0.003982 0.005248 17.77996 18.22627 10.28265 0.004674 0.006096 0.001626 17.74189 20.59209 11.79705 0.000779 0.007355 -0.001443 18.04009 19.45883 9.66798 0.001798 -0.009573 0.001963 18.02225 20.64246 10.42417 0.002034 -0.001480 -0.004490 15.74355 15.77709 11.50987 0.005960 0.011561 -0.037189 15.63226 14.46144 10.89995 0.013272 0.019345 -0.017866 14.57779 16.70558 11.44699 0.005796 0.001849 -0.040676 14.34982 14.05614 10.31887 -0.023513 -0.022152 0.052867 13.32792 16.26703 10.88807 0.022701 0.012494 -0.007480 13.21362 14.93629 10.31144 -0.028066 -0.002657 0.045058 18.70066 15.64247 12.51314 -0.034791 0.004786 0.028540 19.87420 16.40576 12.82458 0.021664 0.008776 0.003361 18.85863 14.22321 12.31921 -0.024273 -0.021637 0.032566 21.12634 15.80299 12.90083 -0.009787 0.017204 -0.000243 20.15131 13.63564 12.41711 0.015687 0.005299 0.008551 21.27244 14.41030 12.69967 0.003887 -0.025419 -0.009422 17.23390 19.31570 13.48197 0.000891 0.001678 -0.007236 17.79573 17.31035 9.68568 0.002060 -0.001191 0.002411 17.72600 21.51046 12.38946 0.001450 0.000086 -0.003691 18.25382 19.49605 8.59681 0.006809 -0.002155 0.000382 18.22317 21.60186 9.94112 0.004176 0.000207 -0.002035 16.51513 13.90854 10.57601 0.005069 0.000073 0.001081 14.79295 17.77673 11.47232 -0.003305 -0.000983 0.009867 14.34490 13.17050 9.67913 0.000436 0.002700 -0.000260 12.57117 17.00979 10.62819 -0.000502 0.007462 -0.004840 12.36837 14.72472 9.65065 0.003194 0.002061 -0.001405 19.78578 17.48069 12.99243 0.001215 -0.004312 -0.000027 18.04780 13.61564 11.91921 -0.003977 -0.001517 -0.012659 22.00241 16.41725 13.12233 -0.000428 -0.000485 0.003409 20.24815 12.56081 12.24614 0.002880 0.001428 -0.001675 22.25978 13.94766 12.76316 -0.002432 0.000822 0.003293 ----------------------------------------------------------------------------------- total drift: -0.024969 -0.025532 -0.018816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -553.68638363 eV energy without entropy= -550.97557893 energy(sigma->0) = -552.33098128 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 1.74: real time 1.74 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 3046.04: real time 3140.94 4ORBIT: cpu time 0.00: real time 0.00 total charge # of ion s p d tot ---------------------------------------- 1 0.513 0.542 7.195 8.251 2 0.435 0.455 7.070 7.960 3 0.393 0.177 7.199 7.768 4 0.364 0.257 7.132 7.753 5 0.435 0.452 7.068 7.955 6 0.433 0.449 7.069 7.951 7 0.436 0.453 7.072 7.961 8 0.436 0.456 7.069 7.960 9 0.435 0.452 7.074 7.960 10 0.433 0.452 7.069 7.954 11 0.431 0.430 7.081 7.943 12 0.430 0.431 7.087 7.948 13 0.433 0.450 7.068 7.951 14 0.436 0.454 7.068 7.958 15 0.429 0.430 7.078 7.937 16 0.387 0.174 7.203 7.764 17 0.388 0.177 7.202 7.768 18 0.390 0.175 7.200 7.764 19 0.391 0.177 7.200 7.768 20 0.388 0.173 7.199 7.760 21 0.386 0.176 7.203 7.765 22 0.361 0.272 7.179 7.812 23 0.390 0.181 7.198 7.769 24 0.387 0.178 7.202 7.767 25 0.386 0.175 7.205 7.765 26 0.384 0.319 7.167 7.871 27 0.361 0.255 7.134 7.749 28 0.360 0.256 7.132 7.749 29 0.360 0.255 7.133 7.748 30 0.360 0.257 7.132 7.749 31 0.358 0.255 7.133 7.745 32 0.363 0.260 7.129 7.751 33 0.360 0.253 7.131 7.745 34 0.360 0.250 7.136 7.746 35 0.361 0.257 7.131 7.750 36 0.360 0.247 7.133 7.740 37 0.363 0.252 7.132 7.746 38 0.361 0.257 7.132 7.750 39 0.365 0.262 7.128 7.755 40 0.362 0.255 7.131 7.749 41 0.359 0.256 7.133 7.748 42 0.361 0.254 7.134 7.748 43 0.365 0.257 7.132 7.754 44 0.363 0.258 7.131 7.752 45 0.363 0.257 7.130 7.750 46 0.356 0.244 7.139 7.739 47 0.362 0.256 7.128 7.745 48 0.357 0.242 7.140 7.739 49 0.355 0.350 7.165 7.869 50 0.360 0.251 7.130 7.742 51 0.356 0.335 7.141 7.832 52 0.359 0.255 7.129 7.744 53 0.357 0.242 7.139 7.738 54 0.364 0.251 7.135 7.750 55 0.388 0.350 7.164 7.902 56 0.984 1.471 0.000 2.455 57 0.871 1.723 0.000 2.594 58 0.880 1.751 0.000 2.631 59 0.876 1.751 0.000 2.628 60 0.877 1.759 0.000 2.636 61 0.877 1.758 0.000 2.635 62 0.878 1.755 0.000 2.633 63 0.853 1.660 0.000 2.512 64 0.854 1.714 0.000 2.568 65 0.857 1.722 0.000 2.579 66 0.859 1.718 0.000 2.577 67 0.860 1.718 0.000 2.578 68 0.859 1.736 0.000 2.595 69 0.860 1.692 0.000 2.552 70 0.875 1.747 0.000 2.623 71 0.865 1.738 0.000 2.603 72 0.876 1.758 0.000 2.634 73 0.877 1.749 0.000 2.626 74 0.876 1.761 0.000 2.637 75 0.644 0.045 0.000 0.689 76 0.650 0.043 0.000 0.694 77 0.650 0.043 0.000 0.693 78 0.650 0.043 0.000 0.693 79 0.651 0.043 0.000 0.694 80 0.649 0.045 0.000 0.694 81 0.645 0.045 0.000 0.691 82 0.646 0.044 0.000 0.690 83 0.646 0.045 0.000 0.691 84 0.644 0.044 0.000 0.688 85 0.650 0.044 0.000 0.694 86 0.648 0.047 0.000 0.695 87 0.650 0.043 0.000 0.693 88 0.649 0.043 0.000 0.693 89 0.650 0.043 0.000 0.693 ------------------------------------------------ tot 47.524 49.492 392.471 489.487 total amount of memory used by VASP on root node 485479. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 20139. kBytes fftplans : 59266. kBytes grid : 233064. kBytes one-center: 1384. kBytes wavefun : 141626. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 3146.795 User time (sec): 3117.129 System time (sec): 29.665 Elapsed time (sec): 3252.556 Maximum memory used (kb): 1550120. Average memory used (kb): 0. Minor page faults: 1601010 Major page faults: 42 Voluntary context switches: 4108