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1:13 AM
@Ernek It looks like you got an answer on the main site. Was it useful?
 
 
14 hours later…
3:11 PM
0
Q: Using pseudo-hydrogen in VASP results in the wrong format in CONTCAR

JackI am using VASP to do the simulation of a slab, I used some pseudohydrogen to passivate the bottom side of the slab. After the structure optimization calculation, the CONTCAR I get looks like this: TiO2_mp-2657_slab_unitcell 1.0000000000000000 2.9691998959000001 0.00...

 
 
4 hours later…
7:05 PM
0
Q: Spin orbit coupling with HSE06

saraI tried to run a hybrid calculation (HSSE06) with SOC on VASP, I followed the steps in Jack's answer to HSE06+SOC method using VASP. In step III (HSE06 SCF calculation with SOC (INCAR), should I be using ICHARG= 1 or 2? Is ISTART needed in this step?

 
 
3 hours later…
10:06 PM
0
Q: Translate INCAR to python script using ASE

JackI am considering using ASE to translate my old work into python script. I already have the INCAR and POSCAR KPOINTS files, is it possible to use let ASE read these files and generate python scripts that include the key information?

 

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