Using VASP

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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

1767 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

3612 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

2194 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

6005 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

2785 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

2051 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

2512 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

2865 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

1728 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:43 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

2761 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

3108 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

2610 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

2289 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

2560 Views

Last post by xiliang_lian
Tue Sep 13, 2022 1:00 pm
Energy range in band structure plotted with wannier

Last post by wwlphys « Sun Sep 11, 2022 3:21 am
Replies: 4
by wwlphys » Mon Aug 29, 2022 10:32 am

4 Replies

3421 Views

Last post by wwlphys
Sun Sep 11, 2022 3:21 am
Temeperature

Last post by merzuk.kaltak « Wed Sep 07, 2022 12:40 pm
Replies: 1
by kazeej » Tue Sep 06, 2022 9:17 pm

1 Replies

1739 Views

Last post by merzuk.kaltak
Wed Sep 07, 2022 12:40 pm
Is it possible to make a band decomposed ELFCAR?

Last post by andreas.singraber « Mon Aug 29, 2022 9:51 am
Replies: 1
by clara_wheeler » Wed Aug 24, 2022 9:01 pm

1 Replies

2268 Views

Last post by andreas.singraber
Mon Aug 29, 2022 9:51 am
problems with py4vasp

Last post by andreas.singraber « Wed Aug 24, 2022 8:34 am
Replies: 2
by xiliang_lian » Tue Aug 23, 2022 2:21 pm

2 Replies

3375 Views

Last post by andreas.singraber
Wed Aug 24, 2022 8:34 am
Magnetic moment becomes half with SOC

Last post by andreas.singraber « Wed Aug 24, 2022 8:32 am
Replies: 1
by alok_shukla1 » Thu Aug 18, 2022 6:33 pm

1 Replies

1832 Views

Last post by andreas.singraber
Wed Aug 24, 2022 8:32 am
How do i find the correct equilibrium volume.

Last post by andreas.singraber « Mon Aug 22, 2022 3:58 pm
Replies: 1
by yuan_liu2 » Mon Aug 15, 2022 10:27 pm

1 Replies

2235 Views

Last post by andreas.singraber
Mon Aug 22, 2022 3:58 pm

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