Using VASP

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which is a more reasonable way to control unpaired electrons ?

Last post by martin.schlipf « Thu Jan 23, 2020 9:57 am
Replies: 2
by zongtan_fang1 » Sun Jan 05, 2020 3:44 am

2 Replies

3004 Views

Last post by martin.schlipf
Thu Jan 23, 2020 9:57 am
how to obtain all-electron charge distribution

Last post by martin.schlipf « Thu Jan 23, 2020 9:26 am
Replies: 1
by monty-wang » Thu Jan 02, 2020 1:38 pm

1 Replies

2215 Views

Last post by martin.schlipf
Thu Jan 23, 2020 9:26 am
Why did GGA+U give different energies with the same input?

Last post by rolando_saniz1 « Wed Jan 22, 2020 2:17 pm
Replies: 3
by zongtan_fang1 » Tue Dec 17, 2019 5:07 pm

3 Replies

3036 Views

Last post by rolando_saniz1
Wed Jan 22, 2020 2:17 pm
job restart

Last post by SKM « Thu Dec 19, 2019 3:20 am
Replies: 1
by MemDFT » Sat Jul 27, 2019 12:57 am

1 Replies

3053 Views

Last post by SKM
Thu Dec 19, 2019 3:20 am
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

2552 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

3092 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

5298 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

2389 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

9325 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

2983 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

2605 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

3323 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

2693 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

2679 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

2936 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

13872 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

15267 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

5908 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

2249 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

3439 Views

Last post by IBRAHIM
Fri Nov 23, 2018 12:56 pm

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