Using VASP

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the derivative of the cell-periodic part of the orbitals w.r.t. k

Last post by henrique_miranda « Fri Aug 21, 2020 9:23 am
Replies: 5
by xiaoming_wang » Tue Aug 04, 2020 6:52 pm

5 Replies

4623 Views

Last post by henrique_miranda
Fri Aug 21, 2020 9:23 am
Request for INCAR file

Last post by merzuk.kaltak « Fri Aug 21, 2020 8:31 am
Replies: 1
by subrata » Thu May 28, 2020 9:46 am

1 Replies

2766 Views

Last post by merzuk.kaltak
Fri Aug 21, 2020 8:31 am
Is the static dielectric tensor given in cartesian coordinates in real space?

Last post by merzuk.kaltak « Fri Aug 21, 2020 8:28 am
Replies: 1
by tomasz.w » Tue Jun 09, 2020 10:13 am

1 Replies

2912 Views

Last post by merzuk.kaltak
Fri Aug 21, 2020 8:28 am
Regarding dielectric constant

Last post by merzuk.kaltak « Fri Aug 21, 2020 8:17 am
Replies: 1
by sdeepmanav » Thu Aug 20, 2020 8:44 am

1 Replies

2480 Views

Last post by merzuk.kaltak
Fri Aug 21, 2020 8:17 am
Anomaly numbers of electron in DOSCAR

Last post by duccoi « Tue Aug 18, 2020 9:09 am
Replies: 2
by duccoi » Sun Aug 16, 2020 2:09 pm

2 Replies

3221 Views

Last post by duccoi
Tue Aug 18, 2020 9:09 am
Electron-phonon interactions in vasp6.1

Last post by zrqustc « Fri Aug 14, 2020 10:00 pm
Replies: 4
by zrqustc » Mon Aug 10, 2020 11:42 am

4 Replies

3809 Views

Last post by zrqustc
Fri Aug 14, 2020 10:00 pm
Band alignment for water splitting

Last post by henrique_miranda « Thu Aug 13, 2020 9:40 am
Replies: 3
by abdul_jaleel1 » Wed Aug 05, 2020 9:07 pm

3 Replies

3228 Views

Last post by henrique_miranda
Thu Aug 13, 2020 9:40 am
KPOINTS for RPA &DOS

Last post by henrique_miranda « Thu Aug 13, 2020 9:05 am
Replies: 1
by yukio_watanabe1 » Thu Aug 13, 2020 5:35 am

1 Replies

2430 Views

Last post by henrique_miranda
Thu Aug 13, 2020 9:05 am
TRSM method in calculation of formation energy in charged defect

Last post by henrique_miranda « Thu Aug 13, 2020 7:55 am
Replies: 1
by tug03990 » Thu Aug 06, 2020 7:03 pm

1 Replies

2400 Views

Last post by henrique_miranda
Thu Aug 13, 2020 7:55 am
pseudopotential generation package

Last post by ungur.liviu « Wed Aug 12, 2020 9:06 am
Replies: 2
by ungur.liviu » Wed Aug 05, 2020 1:05 pm

2 Replies

3077 Views

Last post by ungur.liviu
Wed Aug 12, 2020 9:06 am
VASPsol

Last post by henrique_miranda « Mon Aug 10, 2020 3:59 pm
Replies: 1
by KWH » Tue Jul 07, 2020 7:25 pm

1 Replies

4664 Views

Last post by henrique_miranda
Mon Aug 10, 2020 3:59 pm
VASP calculation with VASPSol

Last post by henrique_miranda « Mon Aug 10, 2020 3:58 pm
Replies: 2
by senthil » Wed Feb 26, 2014 3:15 pm

2 Replies

4893 Views

Last post by henrique_miranda
Mon Aug 10, 2020 3:58 pm
Different results for SOC with different versions?

Last post by jhyoung « Tue Aug 04, 2020 1:11 pm
Replies: 2
by jhyoung » Sat Jul 25, 2020 8:42 am

2 Replies

3708 Views

Last post by jhyoung
Tue Aug 04, 2020 1:11 pm
Regarding Thermal generation rate

Last post by sdeepmanav « Thu Jul 30, 2020 10:30 am
Replies: 2
by sdeepmanav » Wed Jul 29, 2020 7:37 pm

2 Replies

2738 Views

Last post by sdeepmanav
Thu Jul 30, 2020 10:30 am
Error message when including Spin-orbit coupling: BRMIX: very serious problems

Last post by martin.schlipf « Tue Jul 28, 2020 6:23 am
Replies: 9
by ben_howchen1 » Fri Jul 10, 2020 11:04 am

9 Replies

7082 Views

Last post by martin.schlipf
Tue Jul 28, 2020 6:23 am
Phonon dispersion discrepancy between FD and DFPT when using PAW-PE-GW pseudopotentials

Last post by alex « Thu Jul 16, 2020 6:36 am
Replies: 2
by ekoskelo » Tue Jul 14, 2020 2:38 pm

2 Replies

3516 Views

Last post by alex
Thu Jul 16, 2020 6:36 am
KPOINTS file: Gamma and odd Monkhorst-Pack are same?

Last post by martin.schlipf « Wed Jul 15, 2020 6:46 am
Replies: 3
by lahaye » Mon Sep 18, 2006 4:02 am

3 Replies

5698 Views

Last post by martin.schlipf
Wed Jul 15, 2020 6:46 am
about IDIPOL = 3 and LDIPOL = .TRUE.

Last post by martin.schlipf « Tue Jul 14, 2020 6:22 am
Replies: 1
by dong913 » Tue Jul 14, 2020 3:36 am

1 Replies

4796 Views

Last post by martin.schlipf
Tue Jul 14, 2020 6:22 am
Restart interrupted calculation for elastic constant calculation that is for IBRION = 6 and ISIF = 3

Last post by martin.schlipf « Tue Jul 14, 2020 6:06 am
Replies: 1
by sudharm » Sat Jul 11, 2020 2:16 pm

1 Replies

2628 Views

Last post by martin.schlipf
Tue Jul 14, 2020 6:06 am
Energy conserved in MD simulation using NVE ensemble

Last post by martin.schlipf « Thu Jul 09, 2020 7:15 am
Replies: 5
by gniding » Tue Jul 07, 2020 5:31 am

5 Replies

4792 Views

Last post by martin.schlipf
Thu Jul 09, 2020 7:15 am

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