Using VASP

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Adaptively Compressed Exchange Operator

Last post by merzuk.kaltak « Mon Dec 16, 2019 2:56 pm
Replies: 1
by baranas » Wed Apr 10, 2019 11:03 am

1 Replies

3571 Views

Last post by merzuk.kaltak
Mon Dec 16, 2019 2:56 pm
Correct KPOINT mesh for Relaxation

Last post by guiyang_huang1 « Fri Nov 15, 2019 7:36 pm
Replies: 2
by cameronu » Mon Oct 14, 2019 12:24 pm

2 Replies

4396 Views

Last post by guiyang_huang1
Fri Nov 15, 2019 7:36 pm
About the problem of the convergence of HSE06

Last post by guiyang_huang1 « Fri Nov 15, 2019 7:31 pm
Replies: 3
by VASP001 » Fri Sep 06, 2019 2:18 pm

3 Replies

7001 Views

Last post by guiyang_huang1
Fri Nov 15, 2019 7:31 pm
Non Collinear magnetism

Last post by martin.schlipf « Fri Nov 15, 2019 8:47 am
Replies: 1
by madhu_menon1 » Tue Nov 12, 2019 3:42 pm

1 Replies

3338 Views

Last post by martin.schlipf
Fri Nov 15, 2019 8:47 am
Problem in relaxing cell dimensions when using hybrid functi

Last post by guiyang_huang1 « Wed Nov 13, 2019 3:11 pm
Replies: 1
by jcconesa » Thu Oct 24, 2019 1:10 pm

1 Replies

10662 Views

Last post by guiyang_huang1
Wed Nov 13, 2019 3:11 pm
Correct way to force oxidation state?

Last post by admin « Thu Nov 07, 2019 8:28 am
Replies: 2
by cameronu » Fri Aug 16, 2019 3:24 pm

2 Replies

4481 Views

Last post by admin
Thu Nov 07, 2019 8:28 am
density of states of bulk CaCl2

Last post by admin « Thu Nov 07, 2019 8:05 am
Replies: 1
by shkeshke » Thu Oct 24, 2019 4:41 am

1 Replies

3682 Views

Last post by admin
Thu Nov 07, 2019 8:05 am
ENCUT convergence check increasing rather than decreasing

Last post by alex « Tue Oct 22, 2019 10:10 am
Replies: 1
by rajeshraju » Mon Oct 14, 2019 3:12 pm

1 Replies

4668 Views

Last post by alex
Tue Oct 22, 2019 10:10 am
HSE06+U

Last post by argon214 « Mon Aug 12, 2019 7:08 am
Replies: 1
by berna_akgenc » Sat May 04, 2019 1:40 pm

1 Replies

3688 Views

Last post by argon214
Mon Aug 12, 2019 7:08 am
POSCAR single layer phosphorene

Last post by aohara « Thu Jul 11, 2019 6:46 pm
Replies: 1
by vasp_user000 » Mon Jul 08, 2019 5:54 pm

1 Replies

3830 Views

Last post by aohara
Thu Jul 11, 2019 6:46 pm
Convergence of defect supercells containing Yb 3+

Last post by dahvyd.wing « Tue May 21, 2019 12:13 pm
Replies: 1
by dsom » Wed Jan 16, 2019 10:48 pm

1 Replies

3980 Views

Last post by dahvyd.wing
Tue May 21, 2019 12:13 pm
VASP + WANNIER90 + spin orbit coupling

Last post by d.pshenay « Fri Mar 29, 2019 7:02 pm
Replies: 5
by ew » Tue Feb 05, 2019 9:25 am

5 Replies

17863 Views

Last post by d.pshenay
Fri Mar 29, 2019 7:02 pm
Use of SCAN and rVV10 functionals in VASp 5.4.4

Last post by admin « Wed Mar 27, 2019 4:10 pm
Replies: 7
by jcconesa » Mon May 01, 2017 10:48 am

7 Replies

18271 Views

Last post by admin
Wed Mar 27, 2019 4:10 pm
lm-decomposed DOS calculation of LiMnO2

Last post by admin « Fri Jan 04, 2019 2:28 pm
Replies: 1
by ornis » Wed Dec 26, 2018 6:30 am

1 Replies

7040 Views

Last post by admin
Fri Jan 04, 2019 2:28 pm
Calculation of Molecule in Box Energy

Last post by alex « Fri Dec 07, 2018 10:43 am
Replies: 1
by microomran » Wed Dec 05, 2018 1:13 pm

1 Replies

3283 Views

Last post by alex
Fri Dec 07, 2018 10:43 am
Total energy

Last post by IBRAHIM « Fri Nov 23, 2018 12:56 pm
Replies: 4
by IBRAHIM » Sun Nov 18, 2018 8:29 am

4 Replies

5063 Views

Last post by IBRAHIM
Fri Nov 23, 2018 12:56 pm
Free Energy Calculation Using Blue-moon Method

Last post by admin « Thu Oct 11, 2018 10:26 am
Replies: 3
by mhl980 » Mon Apr 30, 2018 3:58 am

3 Replies

9859 Views

Last post by admin
Thu Oct 11, 2018 10:26 am
How to treat f electrons as valence?

Last post by admin « Thu Sep 27, 2018 2:00 pm
Replies: 1
by amin » Wed Sep 26, 2018 10:01 pm

1 Replies

4129 Views

Last post by admin
Thu Sep 27, 2018 2:00 pm
Charged Slab

Last post by merzuk.kaltak « Wed Sep 26, 2018 12:56 pm
Replies: 1
by IBRAHIM » Wed Sep 26, 2018 6:24 am

1 Replies

6487 Views

Last post by merzuk.kaltak
Wed Sep 26, 2018 12:56 pm
Symmetry and k-point in AIMD

Last post by admin « Wed Sep 19, 2018 9:26 am
Replies: 1
by jinylee » Fri Sep 14, 2018 7:51 am

1 Replies

5607 Views

Last post by admin
Wed Sep 19, 2018 9:26 am

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