Using VASP

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Orbitals contribution - Density of states

Last post by martin.schlipf « Mon Oct 03, 2022 8:56 am
Replies: 1
by karthik_hj » Mon Oct 03, 2022 5:06 am

1 Replies

1536 Views

Last post by martin.schlipf
Mon Oct 03, 2022 8:56 am
Isn't it strange even after EDIFFG is satisfied the run continues?

Last post by SKM « Sat Oct 01, 2022 8:50 am
Replies: 2
by SKM » Thu Sep 22, 2022 2:19 am

2 Replies

1970 Views

Last post by SKM
Sat Oct 01, 2022 8:50 am
EPR/ESR spectra

Last post by ferenc_karsai « Fri Sep 30, 2022 5:46 pm
Replies: 1
by ashwin_r » Wed Sep 21, 2022 7:07 pm

1 Replies

2148 Views

Last post by ferenc_karsai
Fri Sep 30, 2022 5:46 pm
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1)

Last post by martin.schlipf « Fri Sep 30, 2022 7:59 am
Replies: 2
by suddha » Mon Jan 20, 2014 6:01 am

2 Replies

4262 Views

Last post by martin.schlipf
Fri Sep 30, 2022 7:59 am
Long-range hybrid functionals

Last post by mturiansky « Thu Sep 29, 2022 3:34 am
Replies: 6
by heisen » Sun Jun 19, 2022 1:16 pm

6 Replies

4062 Views

Last post by mturiansky
Thu Sep 29, 2022 3:34 am
The forces are not converged though the energy minimization occoured within the max mentioned NSW steps

Last post by martin.schlipf « Wed Sep 28, 2022 11:38 am
Replies: 1
by aniket_singha » Tue Sep 27, 2022 8:47 pm

1 Replies

1627 Views

Last post by martin.schlipf
Wed Sep 28, 2022 11:38 am
HSE06 scf fails to converge

Last post by guanzhi_li « Tue Sep 27, 2022 11:36 pm
Replies: 2
by guanzhi_li » Mon Sep 26, 2022 5:49 pm

2 Replies

3245 Views

Last post by guanzhi_li
Tue Sep 27, 2022 11:36 pm
Selectively turning on spin-orbit coupling for particular atoms?

Last post by srdjan_stavric1 « Tue Sep 27, 2022 3:10 pm
Replies: 2
by srdjan_stavric1 » Mon Sep 26, 2022 7:12 pm

2 Replies

2032 Views

Last post by srdjan_stavric1
Tue Sep 27, 2022 3:10 pm
Incorrect DOS when using the tetrahedron method

Last post by martin.schlipf « Mon Sep 26, 2022 12:58 pm
Replies: 7
by tmueller » Tue Aug 23, 2022 2:32 pm

7 Replies

5574 Views

Last post by martin.schlipf
Mon Sep 26, 2022 12:58 pm
Negative band occupation with tetrahedron method with blöchl corrections

Last post by ferenc_karsai « Mon Sep 26, 2022 9:27 am
Replies: 3
by IBRAHIM » Mon Sep 19, 2022 1:24 am

3 Replies

2579 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 9:27 am
increasing ENCUT and wrong results

Last post by asiyeh_shokri2 « Mon Sep 26, 2022 7:45 am
Replies: 2
by asiyeh_shokri2 » Thu Sep 22, 2022 9:15 am

2 Replies

1897 Views

Last post by asiyeh_shokri2
Mon Sep 26, 2022 7:45 am
Force values for AIMD calculation

Last post by tisita_das « Mon Sep 26, 2022 6:53 am
Replies: 2
by tisita_das » Mon Sep 26, 2022 6:30 am

2 Replies

2258 Views

Last post by tisita_das
Mon Sep 26, 2022 6:53 am
ML_FF for water

Last post by ferenc_karsai « Mon Sep 26, 2022 6:33 am
Replies: 5
by suojiang_zhang1 » Thu Sep 15, 2022 12:59 pm

5 Replies

2682 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 6:33 am
ABout Phonon and MD calculations using SOC

Last post by ferenc_karsai « Fri Sep 23, 2022 1:43 pm
Replies: 1
by alok_shukla1 » Wed Sep 21, 2022 2:23 pm

1 Replies

1609 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:43 pm
Is ML_FF used in LAMMPS ?

Last post by ferenc_karsai « Thu Sep 22, 2022 1:54 pm
Replies: 1
by suojiang_zhang1 » Tue Sep 20, 2022 4:46 am

1 Replies

1840 Views

Last post by ferenc_karsai
Thu Sep 22, 2022 1:54 pm
LVHAR and LVTOT in same run

Last post by ferenc_karsai « Thu Sep 22, 2022 1:53 pm
Replies: 3
by SKM » Wed Sep 14, 2022 6:27 am

3 Replies

2494 Views

Last post by ferenc_karsai
Thu Sep 22, 2022 1:53 pm
Inconsistency in the WAVECAR plane wave coefficients

Last post by ferenc_karsai « Mon Sep 19, 2022 8:31 am
Replies: 3
by emilhfr » Wed Sep 14, 2022 7:46 pm

3 Replies

2792 Views

Last post by ferenc_karsai
Mon Sep 19, 2022 8:31 am
MLFF Nose-Hoover thermostat and Langevin thermostat

Last post by xiliang_lian « Thu Sep 15, 2022 2:14 pm
Replies: 2
by xiliang_lian » Wed Sep 14, 2022 11:14 am

2 Replies

2389 Views

Last post by xiliang_lian
Thu Sep 15, 2022 2:14 pm
ab inition MD running out of memory, IWAVRP = 2 no longer available?

Last post by peterklaver « Wed Sep 14, 2022 7:50 am
Replies: 2
by peterklaver » Tue Sep 13, 2022 11:37 am

2 Replies

2066 Views

Last post by peterklaver
Wed Sep 14, 2022 7:50 am
MLFF RMSE question

Last post by xiliang_lian « Tue Sep 13, 2022 1:00 pm
Replies: 2
by xiliang_lian » Thu Sep 08, 2022 2:48 pm

2 Replies

2342 Views

Last post by xiliang_lian
Tue Sep 13, 2022 1:00 pm

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