Using VASP

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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

3334 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

2707 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

3475 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

2774 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

2798 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

3028 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

14380 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

15693 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

6021 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

2339 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

3577 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

8127 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

3175 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

4409 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

4522 Views

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

Last post by admin « Mon Sep 17, 2018 1:08 pm
Replies: 1
by phonics » Sun Sep 16, 2018 12:47 am

1 Replies

2410 Views

Last post by admin
Mon Sep 17, 2018 1:08 pm
spin orbit matrix

Last post by wxiaom86 « Thu Aug 09, 2018 3:18 am
Replies: 1
by wxiaom86 » Thu Aug 02, 2018 10:38 pm

1 Replies

2345 Views

Last post by wxiaom86
Thu Aug 09, 2018 3:18 am
Wavefunction characters

Last post by admin « Wed Aug 08, 2018 8:26 am
Replies: 1
by jlrch » Fri Aug 03, 2018 12:20 am

1 Replies

2478 Views

Last post by admin
Wed Aug 08, 2018 8:26 am
Carrier doping in VASP

Last post by shash « Mon Jul 30, 2018 10:20 pm
Replies: 3
by c@chakravarty » Thu Jul 26, 2018 12:56 pm

3 Replies

4834 Views

Last post by shash
Mon Jul 30, 2018 10:20 pm
How to compute atom dipole moment?

Last post by jugantaroy « Mon Jul 30, 2018 2:19 am
Replies: 2
by jugantaroy » Wed Jul 25, 2018 8:43 pm

2 Replies

2697 Views

Last post by jugantaroy
Mon Jul 30, 2018 2:19 am

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