Using VASP

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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

5036 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

4156 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

3923 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

4911 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

6478 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

7227 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

6477 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

4347 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

11823 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

5368 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

8658 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

8759 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

4083 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

9213 Views

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

Last post by jacekwu « Wed Jul 01, 2020 9:27 am
Replies: 5
by phenyl » Thu May 26, 2011 1:57 am

5 Replies

8696 Views

Last post by jacekwu
Wed Jul 01, 2020 9:27 am
Help with NEB (VTST)

Last post by lavrenty_gutsev « Sat Jun 27, 2020 7:51 am
Replies: 4
by lavrenty_gutsev » Mon Mar 02, 2020 12:03 pm

4 Replies

8189 Views

Last post by lavrenty_gutsev
Sat Jun 27, 2020 7:51 am
Point group symmetry of a space group

Last post by fislam « Fri Jun 26, 2020 9:07 am
Replies: 2
by fislam » Thu Jun 25, 2020 3:37 pm

2 Replies

7054 Views

Last post by fislam
Fri Jun 26, 2020 9:07 am
Piezoelectric tensor calculations (LEPSILON)

Last post by martin.schlipf « Mon Jun 22, 2020 2:34 pm
Replies: 1
by marcofronzi » Mon Jun 22, 2020 2:13 am

1 Replies

5862 Views

Last post by martin.schlipf
Mon Jun 22, 2020 2:34 pm
LOCPOT with LDAU

Last post by martin.schlipf « Mon Jun 22, 2020 2:19 pm
Replies: 1
by geunsik_lee1 » Fri Jun 19, 2020 7:53 am

1 Replies

4151 Views

Last post by martin.schlipf
Mon Jun 22, 2020 2:19 pm
MD get data of lattice constant-Temperature

Last post by martin.schlipf « Mon Jun 22, 2020 2:14 pm
Replies: 1
by xiaohan_bie1 » Mon Jun 22, 2020 4:36 am

1 Replies

4133 Views

Last post by martin.schlipf
Mon Jun 22, 2020 2:14 pm

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