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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Last post by admin
Mon Sep 24, 2018 1:44 pm
How to restart DOS calculations with MBJ+SOC

Last post by rishikanta_m « Sat Sep 24, 2022 2:35 am
Replies: 3
by rishikanta_m » Tue Sep 20, 2022 10:27 am

3 Replies

175 Views

Last post by rishikanta_m
Sat Sep 24, 2022 2:35 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

54 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:43 pm
increasing ENCUT and wrong results

Last post by ferenc_karsai « Fri Sep 23, 2022 1:37 pm
Replies: 1
by asiyeh_shokri2 » Thu Sep 22, 2022 9:15 am

1 Replies

41 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:37 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

55 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:22 pm
ML_FF for a liquid-solid interface

Last post by ferenc_karsai « Fri Sep 23, 2022 1:15 pm
Replies: 1
by suojiang_zhang1 » Thu Sep 22, 2022 6:06 am

1 Replies

42 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:15 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

54 Views

Last post by sophie_weber
Thu Sep 22, 2022 3:45 pm
cRPA calculations with q=0 k-p theory corrections (WAVEDER yes / no)

Last post by the-hampel « Thu Sep 22, 2022 2:12 pm

by the-hampel » Thu Sep 22, 2022 2:12 pm

0 Replies

40 Views

Last post by the-hampel
Thu Sep 22, 2022 2:12 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

103 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

134 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

42 Views

Last post by ashwin_r
Wed Sep 21, 2022 7:07 pm
Negative band occupation with tetrahedron method with blöchl corrections

Last post by IBRAHIM « Tue Sep 20, 2022 11:59 pm
Replies: 2
by IBRAHIM » Mon Sep 19, 2022 1:24 am

2 Replies

151 Views

Last post by IBRAHIM
Tue Sep 20, 2022 11:59 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

188 Views

Last post by ferenc_karsai
Mon Sep 19, 2022 8:31 am
ALGO = CHI fails for graphene

Last post by nicholas_dimakis1 « Fri Sep 16, 2022 3:57 pm
Replies: 3
by nicholas_dimakis1 » Thu Sep 15, 2022 7:50 pm

3 Replies

242 Views

Last post by nicholas_dimakis1
Fri Sep 16, 2022 3:57 pm
ML_FF for water

Last post by suojiang_zhang1 « Fri Sep 16, 2022 1:40 pm
Replies: 4
by suojiang_zhang1 » Thu Sep 15, 2022 12:59 pm

4 Replies

138 Views

Last post by suojiang_zhang1
Fri Sep 16, 2022 1:40 pm
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

201 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

137 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

292 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

505 Views

Last post by wwlphys
Sun Sep 11, 2022 3:21 am
Problem in optical properties

Last post by merzuk.kaltak « Fri Sep 09, 2022 12:04 pm
Replies: 3
by abdul_jaleel1 » Thu Sep 08, 2022 5:12 am

3 Replies

392 Views

Last post by merzuk.kaltak
Fri Sep 09, 2022 12:04 pm

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