Using VASP

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All-electron wave functions

Last post by martin.schlipf « Mon Dec 07, 2020 7:42 am
Replies: 3
by deyan_mihaylov2 » Thu Dec 03, 2020 9:34 pm

3 Replies

4123 Views

Last post by martin.schlipf
Mon Dec 07, 2020 7:42 am
Issues during optical properties calculations

Last post by IBRAHIM « Sat Dec 05, 2020 2:59 pm
Replies: 6
by IBRAHIM » Thu Nov 26, 2020 1:18 pm

6 Replies

4857 Views

Last post by IBRAHIM
Sat Dec 05, 2020 2:59 pm
ALGO = Normal with LFOCKACE = True in VASP 6

Last post by ferenc_karsai « Fri Dec 04, 2020 2:35 pm
Replies: 1
by sean_kavanagh » Tue Nov 17, 2020 11:24 am

1 Replies

2672 Views

Last post by ferenc_karsai
Fri Dec 04, 2020 2:35 pm
REAL_OPTLAY:internal error

Last post by martin.schlipf « Thu Dec 03, 2020 8:37 am
Replies: 20
by okuno » Mon Mar 02, 2009 1:34 am
1

2
20 Replies

30777 Views

Last post by martin.schlipf
Thu Dec 03, 2020 8:37 am
Question about the CHGCAR file

Last post by martin.schlipf « Thu Dec 03, 2020 8:11 am
Replies: 3
by Shenlan.Yang@monash.edu » Wed Dec 02, 2020 3:52 am

3 Replies

3895 Views

Last post by martin.schlipf
Thu Dec 03, 2020 8:11 am
BSE calculations in magnetic system

Last post by martin.schlipf « Thu Dec 03, 2020 8:07 am
Replies: 1
by yuanchang_li » Wed Dec 02, 2020 1:14 pm

1 Replies

2481 Views

Last post by martin.schlipf
Thu Dec 03, 2020 8:07 am
unreliable work function versus k point mesh

Last post by ferenc_karsai « Wed Dec 02, 2020 8:20 am
Replies: 1
by naoum_bacalis » Mon Nov 16, 2020 7:54 pm

1 Replies

2388 Views

Last post by ferenc_karsai
Wed Dec 02, 2020 8:20 am
BSE and IQP oscillator strength

Last post by ferenc_karsai « Tue Dec 01, 2020 3:55 pm
Replies: 1
by bo_peng » Fri Nov 20, 2020 11:56 pm

1 Replies

2815 Views

Last post by ferenc_karsai
Tue Dec 01, 2020 3:55 pm
SOC ang geometry optimization

Last post by martin.schlipf « Tue Dec 01, 2020 8:46 am
Replies: 1
by rolando_saniz1 » Tue Nov 24, 2020 9:41 pm

1 Replies

2537 Views

Last post by martin.schlipf
Tue Dec 01, 2020 8:46 am
Error while running Noncollinear magnetism calculation in VASP.

Last post by martin.schlipf « Tue Dec 01, 2020 8:38 am
Replies: 1
by suresh_ravisankar » Mon Nov 30, 2020 1:46 pm

1 Replies

2502 Views

Last post by martin.schlipf
Tue Dec 01, 2020 8:38 am
Parallelization and node memory usage

Last post by martin.schlipf « Mon Nov 30, 2020 4:37 pm
Replies: 1
by labumm » Mon Nov 23, 2020 5:41 pm

1 Replies

3126 Views

Last post by martin.schlipf
Mon Nov 30, 2020 4:37 pm
Hartree energy

Last post by ferenc_karsai « Mon Nov 23, 2020 9:12 am
Replies: 1
by christopher_muhich3 » Sat Nov 21, 2020 12:19 am

1 Replies

2574 Views

Last post by ferenc_karsai
Mon Nov 23, 2020 9:12 am
Structure destroy during geometry optimization

Last post by nimali_rathnayake « Sun Nov 22, 2020 11:47 pm
Replies: 2
by nimali_rathnayake » Thu Nov 12, 2020 11:49 am

2 Replies

3114 Views

Last post by nimali_rathnayake
Sun Nov 22, 2020 11:47 pm
Meaning of the second block of data in LOCPOT

Last post by ferenc_karsai « Fri Nov 20, 2020 7:59 am
Replies: 1
by mcescano » Mon Nov 16, 2020 2:10 pm

1 Replies

2410 Views

Last post by ferenc_karsai
Fri Nov 20, 2020 7:59 am
Implicit basis for SAXIS

Last post by henrique_miranda « Wed Nov 18, 2020 6:01 pm
Replies: 2
by rolando_saniz1 » Fri Sep 18, 2020 2:03 pm

2 Replies

3401 Views

Last post by henrique_miranda
Wed Nov 18, 2020 6:01 pm
QPGWR Routine in VASP6

Last post by sean_kavanagh « Mon Nov 16, 2020 4:42 pm
Replies: 3
by sean_kavanagh » Wed Nov 11, 2020 2:45 pm

3 Replies

3415 Views

Last post by sean_kavanagh
Mon Nov 16, 2020 4:42 pm
Question about temperature in "Gibbs Free energy" calculation

Last post by alex « Mon Nov 16, 2020 8:04 am
Replies: 1
by jun_liu » Sat Nov 14, 2020 2:43 pm

1 Replies

3081 Views

Last post by alex
Mon Nov 16, 2020 8:04 am
spin-orbit matrix

Last post by mmarsman « Thu Nov 12, 2020 6:56 pm
Replies: 3
by xiaoming_wang » Sat Apr 04, 2020 5:43 pm

3 Replies

4529 Views

Last post by mmarsman
Thu Nov 12, 2020 6:56 pm
Gamma point only versus other KPOINT grid calculations

Last post by ferenc_karsai « Thu Nov 12, 2020 5:05 pm
Replies: 3
by SKM » Sun Oct 18, 2020 5:54 am

3 Replies

4443 Views

Last post by ferenc_karsai
Thu Nov 12, 2020 5:05 pm
Structure optimization under an electric field

Last post by wuzhang « Sat Nov 07, 2020 7:57 pm
Replies: 3
by wuzhang » Tue Nov 03, 2020 5:28 pm

3 Replies

3649 Views

Last post by wuzhang
Sat Nov 07, 2020 7:57 pm

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