Using VASP

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Phonon dispersion from Virtual Crystal Approximation (VCA) Density Functional Theory (DFPT) job

Last post by likith « Tue Aug 10, 2021 5:22 pm
Replies: 3
by likith » Fri Jul 30, 2021 1:45 pm

3 Replies

4608 Views

Last post by likith
Tue Aug 10, 2021 5:22 pm
Memory requirement for GW step2

Last post by marie-therese.huebsch « Mon Aug 09, 2021 11:47 pm
Replies: 2
by chandra_sarap1 » Mon Jul 26, 2021 4:41 pm

2 Replies

3875 Views

Last post by marie-therese.huebsch
Mon Aug 09, 2021 11:47 pm
Discrepancy between Minimum Energy and 0 Pressure of Amorphous Simulations

Last post by marie-therese.huebsch « Mon Aug 09, 2021 11:08 pm
Replies: 1
by ccrook » Mon Aug 09, 2021 10:28 pm

1 Replies

3167 Views

Last post by marie-therese.huebsch
Mon Aug 09, 2021 11:08 pm
How to know the valence electron configuration?

Last post by marie-therese.huebsch « Mon Aug 09, 2021 2:56 am
Replies: 6
by linglin » Wed Jul 16, 2008 8:05 am

6 Replies

14981 Views

Last post by marie-therese.huebsch
Mon Aug 09, 2021 2:56 am
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

5046 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

6439 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

3442 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

3425 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

6933 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

4786 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

5011 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

18144 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

4280 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

4240 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

3868 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

7442 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

7575 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

5598 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

4633 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

4601 Views

Last post by henrique_miranda
Tue Jul 20, 2021 8:10 pm

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