Using VASP

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Stress tensor units in VASP

Last post by marie-therese.huebsch « Sun Aug 08, 2021 11:14 pm
Replies: 1
by jmoon17 » Sat Jan 23, 2021 1:22 am

1 Replies

4937 Views

Last post by marie-therese.huebsch
Sun Aug 08, 2021 11:14 pm
Gamma point energy comparison

Last post by marie-therese.huebsch « Sun Aug 08, 2021 10:49 pm
Replies: 5
by SKM » Mon Aug 02, 2021 8:36 am

5 Replies

6222 Views

Last post by marie-therese.huebsch
Sun Aug 08, 2021 10:49 pm
LDAUPRINT Parameter in LDA + U Calculations

Last post by marie-therese.huebsch « Sat Aug 07, 2021 2:47 am
Replies: 1
by rmz4ed » Fri Aug 06, 2021 2:45 pm

1 Replies

3333 Views

Last post by marie-therese.huebsch
Sat Aug 07, 2021 2:47 am
Speed up DFPT calculations

Last post by marie-therese.huebsch « Fri Aug 06, 2021 12:33 am
Replies: 1
by janosh » Thu Aug 05, 2021 12:34 pm

1 Replies

3374 Views

Last post by marie-therese.huebsch
Fri Aug 06, 2021 12:33 am
strange behavior of PAW double counting energy

Last post by henrique_miranda « Thu Aug 05, 2021 8:57 am
Replies: 7
by yingma » Sat Jul 17, 2021 5:38 pm

7 Replies

6737 Views

Last post by henrique_miranda
Thu Aug 05, 2021 8:57 am
LTRIPLET in BSE calculation

Last post by marie-therese.huebsch « Tue Aug 03, 2021 12:31 am
Replies: 2
by yuanchang_li » Sun May 30, 2021 1:33 am

2 Replies

4686 Views

Last post by marie-therese.huebsch
Tue Aug 03, 2021 12:31 am
G=0 term in BSE kernel

Last post by kresse_georg « Mon Aug 02, 2021 2:48 pm
Replies: 3
by xiaoming_wang » Wed May 12, 2021 2:17 am

3 Replies

4887 Views

Last post by kresse_georg
Mon Aug 02, 2021 2:48 pm
Negative frequencies

Last post by alex « Thu Jul 29, 2021 3:09 pm
Replies: 13
by madhu_menon2 » Wed Nov 18, 2020 9:30 pm

13 Replies

17416 Views

Last post by alex
Thu Jul 29, 2021 3:09 pm
Band Gap Value in Each AIMD Time Step

Last post by marie-therese.huebsch « Wed Jul 28, 2021 10:16 pm
Replies: 3
by KieranSong » Wed Jul 28, 2021 6:40 am

3 Replies

4201 Views

Last post by marie-therese.huebsch
Wed Jul 28, 2021 10:16 pm
Regarding mBJ/SCAN POTCAR

Last post by marie-therese.huebsch « Wed Jul 28, 2021 3:32 am
Replies: 1
by sdeepmanav » Thu Feb 25, 2021 8:19 pm

1 Replies

4176 Views

Last post by marie-therese.huebsch
Wed Jul 28, 2021 3:32 am
Reproducing Machine Learning Liquid Si Tutorial

Last post by marie-therese.huebsch « Wed Jul 28, 2021 2:38 am
Replies: 3
by Jatin19k » Tue Jul 27, 2021 6:15 am

3 Replies

3808 Views

Last post by marie-therese.huebsch
Wed Jul 28, 2021 2:38 am
Convergence error for semiconductor

Last post by martin.schlipf « Mon Jul 26, 2021 6:22 am
Replies: 7
by ben_howchen1 » Wed Jun 16, 2021 12:30 pm

7 Replies

7260 Views

Last post by martin.schlipf
Mon Jul 26, 2021 6:22 am
Question about XAS calculation code in VASP6.1

Last post by ferenc_karsai « Mon Jul 26, 2021 4:31 am
Replies: 7
by zhaoru_sun1 » Mon Aug 03, 2020 6:44 am

7 Replies

7414 Views

Last post by ferenc_karsai
Mon Jul 26, 2021 4:31 am
Optical absorption spectra

Last post by madhu_menon2 « Thu Jul 22, 2021 7:24 pm
Replies: 4
by madhu_menon2 » Thu Jul 22, 2021 3:48 pm

4 Replies

5480 Views

Last post by madhu_menon2
Thu Jul 22, 2021 7:24 pm
Differences in TOTEN and band gap depending on parallelisation flag

Last post by henrique_miranda « Wed Jul 21, 2021 11:36 am
Replies: 4
by sophie_weber » Sat Jul 17, 2021 11:32 am

4 Replies

4477 Views

Last post by henrique_miranda
Wed Jul 21, 2021 11:36 am
K-Point Distance in P4VASP

Last post by henrique_miranda « Tue Jul 20, 2021 8:10 pm
Replies: 3
by rmz4ed » Mon Jul 19, 2021 1:04 pm

3 Replies

4485 Views

Last post by henrique_miranda
Tue Jul 20, 2021 8:10 pm
fermi energy in band structure calculation

Last post by henrique_miranda « Mon Jul 19, 2021 2:27 pm
Replies: 3
by decai » Mon Dec 31, 2007 2:07 am

3 Replies

10865 Views

Last post by henrique_miranda
Mon Jul 19, 2021 2:27 pm
DOS in non-collinear calculations using p4vasp

Last post by henrique_miranda « Thu Jul 15, 2021 6:38 am
Replies: 1
by purbajyoti_bhagowati1 » Mon Jul 12, 2021 3:02 pm

1 Replies

2641 Views

Last post by henrique_miranda
Thu Jul 15, 2021 6:38 am
How to read wavefunction from WAVRCAR using python directly

Last post by Physics_cat « Fri Jul 09, 2021 2:55 am
Replies: 5
by Physics_cat » Tue Jun 29, 2021 6:41 am

5 Replies

5507 Views

Last post by Physics_cat
Fri Jul 09, 2021 2:55 am
Wiki error: INCAR flag "NDAV" described in Wiki not anymore functional (now: "NRMM")

Last post by henrique_miranda « Thu Jul 08, 2021 9:18 am
Replies: 1
by juergen.furthmueller » Mon Jul 05, 2021 11:04 am

1 Replies

3110 Views

Last post by henrique_miranda
Thu Jul 08, 2021 9:18 am

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