Using VASP

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Last post by admin « Mon Sep 24, 2018 1:44 pm

by admin » Mon Sep 24, 2018 1:44 pm

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Mon Sep 24, 2018 1:44 pm
Selectively turning on spin-orbit coupling for particular atoms?

Last post by martin.schlipf « Tue Sep 27, 2022 1:14 pm
Replies: 1
by srdjan_stavric1 » Mon Sep 26, 2022 7:12 pm

1 Replies

36 Views

Last post by martin.schlipf
Tue Sep 27, 2022 1:14 pm
HSE06 scf fails to converge

Last post by martin.schlipf « Tue Sep 27, 2022 1:04 pm
Replies: 1
by guanzhi_li » Mon Sep 26, 2022 5:49 pm

1 Replies

53 Views

Last post by martin.schlipf
Tue Sep 27, 2022 1:04 pm
How to restart DOS calculations with MBJ+SOC

Last post by rishikanta_m « Tue Sep 27, 2022 9:02 am
Replies: 9
by rishikanta_m » Tue Sep 20, 2022 10:27 am

9 Replies

322 Views

Last post by rishikanta_m
Tue Sep 27, 2022 9:02 am
ALGO = CHI fails for graphene

Last post by ferenc_karsai « Mon Sep 26, 2022 1:01 pm
Replies: 4
by nicholas_dimakis1 » Thu Sep 15, 2022 7:50 pm

4 Replies

356 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 1:01 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

1009 Views

Last post by martin.schlipf
Mon Sep 26, 2022 12:58 pm
ML_FF for a liquid-solid interface

Last post by ferenc_karsai « Mon Sep 26, 2022 10:34 am
Replies: 5
by suojiang_zhang1 » Thu Sep 22, 2022 6:06 am

5 Replies

106 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 10:34 am
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

237 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 9:27 am
cRPA calculations with q=0 k-p theory corrections (WAVEDER yes / no)

Last post by merzuk.kaltak « Mon Sep 26, 2022 8:27 am
Replies: 1
by the-hampel » Thu Sep 22, 2022 2:12 pm

1 Replies

80 Views

Last post by merzuk.kaltak
Mon Sep 26, 2022 8:27 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

100 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

38 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

192 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

101 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:43 pm
Isn't it strange even after EDIFFG is satisfied the run continues?

Last post by ferenc_karsai « Fri Sep 23, 2022 1:22 pm
Replies: 1
by SKM » Thu Sep 22, 2022 2:19 am

1 Replies

96 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:22 pm
Inconsistency in magnetic moment convergence as a function of k-point mesh

Last post by sophie_weber « Thu Sep 22, 2022 3:45 pm

by sophie_weber » Thu Sep 22, 2022 3:45 pm

0 Replies

100 Views

Last post by sophie_weber
Thu Sep 22, 2022 3:45 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

150 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

184 Views

Last post by ferenc_karsai
Thu Sep 22, 2022 1:53 pm
EPR/ESR spectra

Last post by ashwin_r « Wed Sep 21, 2022 7:07 pm

by ashwin_r » Wed Sep 21, 2022 7:07 pm

0 Replies

83 Views

Last post by ashwin_r
Wed Sep 21, 2022 7:07 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

236 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

267 Views

Last post by xiliang_lian
Thu Sep 15, 2022 2:14 pm

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