Search found 24 matches
- Thu May 09, 2019 12:19 pm
- Forum: VTSTTools
- Topic: system very near to the ground state
- Replies: 4
- Views: 13717
Re: system very near to the ground state
Thank you Prof. Henkelman, for your time and efforts.
- Thu May 02, 2019 7:47 am
- Forum: VTSTTools
- Topic: system very near to the ground state
- Replies: 4
- Views: 13717
Re: system very near to the ground state
Dear Prof. Henkelman,
Please find attached a tar.gz archive of the whole run.
One more run of NSW=500 is complete without reaching accuracy.
I would greatly appreciate your valuable insights on my system.
Best regards,
mmg016
Please find attached a tar.gz archive of the whole run.
One more run of NSW=500 is complete without reaching accuracy.
I would greatly appreciate your valuable insights on my system.
Best regards,
mmg016
- Wed May 01, 2019 5:11 pm
- Forum: VTSTTools
- Topic: system very near to the ground state
- Replies: 4
- Views: 13717
system very near to the ground state
Dear Prof. Henkelman, I have been simulating a system for a long time now. Each run of NSW=500 steps finished without reaching the accuracy set (EDIFFG = -0.01 and EDIFF = 1.0E-04) and I had to continue from the last run for more than 2 times. As you can see from the attached vef.pl, the system seem...
- Sun Mar 17, 2019 7:05 am
- Forum: VTSTTools
- Topic: negative d-band center
- Replies: 1
- Views: 10479
negative d-band center
Dear all, I am calculating the d-band center using the ''dosanalyze.pl' script. For instance, I know that the surface atoms 2, 3, 8 are involved in the bonding of my adsorbate. Thus, I am interested in calculating the d-band center for these thee atoms. Therefore, dosanalyze.pl 2 3 8 No energy range...
- Tue Oct 02, 2018 1:02 pm
- Forum: VTSTTools
- Topic: Ions are not moving between POSCAR and CONTCAR
- Replies: 2
- Views: 12780
Re: Ions are not moving between POSCAR and CONTCAR
Thank you Prof. Henkelman for your answer.
- Mon Oct 01, 2018 1:47 pm
- Forum: VTSTTools
- Topic: Ions are not moving between POSCAR and CONTCAR
- Replies: 2
- Views: 12780
Ions are not moving between POSCAR and CONTCAR
Dear Prof. Greame, I am trying to use a force based conjugate gradient optimizer to find the ground state of a molecule (CH3OH) in a box. However, I see that the ions are not at all displacing. The positions of ions in CONTCAR are same as the positions in POSCAR. The same thing is observed after two...
- Sun Jun 03, 2018 10:15 pm
- Forum: VTSTTools
- Topic: Improved force reversed method
- Replies: 0
- Views: 69815
Improved force reversed method
Dear all, I am increasingly starting to read in recent papers that the "Improved force reversed method" is being used to locate the transition state. For example, some of the recent papers which say they use this method are: 1. https://www.sciencedirect.com/science/article/pii/S22112855173...
- Wed Mar 21, 2018 7:42 am
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 3
- Views: 13703
Re: NEB calculation
Dear Prof. Henkelman, Thank you for your critical analysis of my job and the helpful suggestions to improve them. When you say [quote] .... one H atom dissociates from CH4 to the surface leaving a radical CH3 above the surface, which then sequentially adsorbs. That is why you are seeing a barrier ov...
- Thu Mar 15, 2018 11:08 am
- Forum: VTSTTools
- Topic: NEB calculation
- Replies: 3
- Views: 13703
NEB calculation
Dear Prof. Henkelman and others, I have been having issues with the convergence of a NEB calculation. I am attaching my calculation folders to this post. Any help to overcome convergence issues are welcome. Here are my calculation details: I have been performing the NEB calculation in three stages o...
- Wed Feb 28, 2018 5:36 pm
- Forum: VTSTTools
- Topic: Thermochemistry from ASE for dynamic matrix calculations
- Replies: 0
- Views: 68079
Thermochemistry from ASE for dynamic matrix calculations
Dear Prof. Henkelman and all, I am using dymseldsp.pl to make the DISPLACECAR to perform the dynamic matrix calculations. After getting the vibrational frequencies, I would like to use the Thermochemistry module in ASE package (https://wiki.fysik.dtu.dk/ase/ase/thermochemistry/thermochemistry.html) ...
- Mon Jan 08, 2018 10:15 am
- Forum: VTSTTools
- Topic: wrong mep.eps
- Replies: 2
- Views: 12502
Re: wrong mep.eps
Thank You Prof. Henkelman, that was very helpful. I could reproduce the plot you posted.
- Sun Jan 07, 2018 7:15 pm
- Forum: VTSTTools
- Topic: wrong mep.eps
- Replies: 2
- Views: 12502
wrong mep.eps
Dear Prof. Henkelman and all, I have run a NEB calculation and I wrapped it up with run of 'vfin.pl' . Inside the folder created by vfin.pl, I run the 'nebresults.pl' to produce all the results plots of my NEB calculation. But the 'mep.eps' plot produced is wierd (attached). I am also attaching the ...
- Wed Oct 18, 2017 2:01 pm
- Forum: VTSTTools
- Topic: DIMER run stops updating abruptly
- Replies: 1
- Views: 9510
DIMER run stops updating abruptly
Dear Prof. Henkelman, I am observing that my dimer runs are abruptly stopping updating the output files. The worst part is that the job is still seen in the queue as running. Only when I go to check the status of the output files, I realize that the job has stopped updating a long time back. I am at...
- Tue Oct 03, 2017 7:11 pm
- Forum: VTSTTools
- Topic: Dimer run converging to the initial state
- Replies: 2
- Views: 11572
Re: Dimer run converging to the initial state
Dear Prof. Henkelman, Thank you for your advice. I'll try to implement it now. This is what I plan to do now: - I'll run a rough NEB calculation between initial_position and final_position POSCARS. - After running vfin.pl on the result, I'll use neb2dim.pl script to create a dimer run folder and run...
- Mon Oct 02, 2017 9:56 pm
- Forum: VTSTTools
- Topic: Dimer run converging to the initial state
- Replies: 2
- Views: 11572
Dimer run converging to the initial state
Dear Prof. Henkelman and users, I am trying to find the transition state of a simple reaction such as CH --> C + H on a Ni(111) slab. For this, I have optimized CH on the slab ( attached as POSCAR_01.tar.gz to this post) and I also optimize co-adsorbed 'C + H' ( attached as POSCAR_02.tar.gz to this ...