Using VASP

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Fatal error in MPI_Allreduce: Other MPI error, error stack

Last post by ferenc_karsai « Tue Apr 25, 2023 10:15 pm
Replies: 1
by guanzhi_li » Sun Apr 23, 2023 3:33 am

1 Replies

1920 Views

Last post by ferenc_karsai
Tue Apr 25, 2023 10:15 pm
output of GW calculation returns much higher excitation energies

Last post by awang95 « Tue Apr 25, 2023 4:20 pm
Replies: 2
by awang95 » Tue Apr 25, 2023 2:15 am

2 Replies

1529 Views

Last post by awang95
Tue Apr 25, 2023 4:20 pm
Vander waal correction on HSE06 calculation

Last post by raj_sah « Mon Apr 24, 2023 5:53 pm
Replies: 2
by raj_sah » Sat Apr 22, 2023 2:40 pm

2 Replies

1685 Views

Last post by raj_sah
Mon Apr 24, 2023 5:53 pm
BSE Calculation: dielectric matrix contains only zeros and ones

Last post by alexey.tal « Mon Apr 24, 2023 3:07 pm
Replies: 13
by shuo_tao » Mon Apr 17, 2023 6:38 pm

13 Replies

5185 Views

Last post by alexey.tal
Mon Apr 24, 2023 3:07 pm
DOS and Band Structure Calculation

Last post by merzuk.kaltak « Mon Apr 24, 2023 9:31 am
Replies: 1
by Mausumi » Fri Apr 21, 2023 6:06 am

1 Replies

1719 Views

Last post by merzuk.kaltak
Mon Apr 24, 2023 9:31 am
ENCUT Convergence

Last post by alex « Mon Apr 24, 2023 6:59 am
Replies: 1
by Mausumi » Fri Apr 21, 2023 6:08 am

1 Replies

1202 Views

Last post by alex
Mon Apr 24, 2023 6:59 am
[MLFF error] Inconsistent initialization of ion. and lat. DOFs

Last post by ferenc_karsai « Thu Apr 20, 2023 12:44 pm
Replies: 1
by exk301 » Wed Apr 19, 2023 6:51 pm

1 Replies

2483 Views

Last post by ferenc_karsai
Thu Apr 20, 2023 12:44 pm
Problem calculating band structure with HSE06 and KPOINTS_OPT file

Last post by ferenc_karsai « Thu Apr 20, 2023 12:40 pm
Replies: 4
by hatedark1 » Wed Apr 19, 2023 12:50 am

4 Replies

2512 Views

Last post by ferenc_karsai
Thu Apr 20, 2023 12:40 pm
Merging ML_AB files, molecule and slab

Last post by ferenc_karsai « Tue Apr 18, 2023 10:59 am
Replies: 1
by kazem_zhour » Wed Apr 12, 2023 8:59 am

1 Replies

1262 Views

Last post by ferenc_karsai
Tue Apr 18, 2023 10:59 am
drift in forces

Last post by henrique_miranda « Mon Apr 17, 2023 11:15 am
Replies: 5
by IBRAHIM » Thu Mar 23, 2023 1:24 am

5 Replies

3063 Views

Last post by henrique_miranda
Mon Apr 17, 2023 11:15 am
Help with py4vasp

Last post by martin.schlipf « Mon Apr 17, 2023 7:42 am
Replies: 3
by dlopezduran » Fri Apr 14, 2023 9:21 am

3 Replies

2321 Views

Last post by martin.schlipf
Mon Apr 17, 2023 7:42 am
Using ISIF = 0 during DOS calculations (metaGGA)

Last post by ferenc_karsai « Fri Apr 14, 2023 3:55 pm
Replies: 1
by alpinnovianus » Wed Apr 12, 2023 7:34 am

1 Replies

1397 Views

Last post by ferenc_karsai
Fri Apr 14, 2023 3:55 pm
Can WAVECAR from vasp 6.2.1 be read in vasp 6.4.0?

Last post by ferenc_karsai « Fri Apr 14, 2023 10:47 am
Replies: 1
by alpinnovianus » Wed Apr 12, 2023 7:48 am

1 Replies

1103 Views

Last post by ferenc_karsai
Fri Apr 14, 2023 10:47 am
G0W0 stuck/hang

Last post by alexey.tal « Thu Apr 13, 2023 11:11 am
Replies: 1
by asif_ali28 » Thu Apr 13, 2023 10:29 am

1 Replies

1247 Views

Last post by alexey.tal
Thu Apr 13, 2023 11:11 am
Questions about MLFF settings

Last post by jun_yin2 « Wed Apr 12, 2023 8:05 am
Replies: 11
by jun_yin2 » Wed Mar 22, 2023 2:07 pm

11 Replies

4975 Views

Last post by jun_yin2
Wed Apr 12, 2023 8:05 am
Problem in calculating band structure of GaAs

Last post by alexey.tal « Mon Apr 10, 2023 10:14 am
Replies: 1
by Seunghwan_Kwon » Sat Apr 08, 2023 4:38 pm

1 Replies

1374 Views

Last post by alexey.tal
Mon Apr 10, 2023 10:14 am
Question about using wavecar

Last post by IBRAHIM « Mon Apr 10, 2023 8:59 am
Replies: 2
by IBRAHIM » Sat Apr 08, 2023 8:30 pm

2 Replies

1405 Views

Last post by IBRAHIM
Mon Apr 10, 2023 8:59 am
Large system

Last post by alexey.tal « Mon Apr 10, 2023 8:49 am
Replies: 1
by kazeej » Tue Apr 04, 2023 9:25 pm

1 Replies

1288 Views

Last post by alexey.tal
Mon Apr 10, 2023 8:49 am
Regarding ALGO = ALL accuracy for electronic convergence

Last post by alexey.tal « Mon Apr 10, 2023 7:51 am
Replies: 1
by scpeter@jncasr » Wed Apr 05, 2023 4:48 am

1 Replies

1237 Views

Last post by alexey.tal
Mon Apr 10, 2023 7:51 am
Interpreting TDHF results

Last post by alexey.tal « Mon Apr 10, 2023 7:38 am
Replies: 3
by guyohad » Tue Mar 28, 2023 12:13 pm

3 Replies

3071 Views

Last post by alexey.tal
Mon Apr 10, 2023 7:38 am

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