Using VASP

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CHGCAR structure

Last post by sjtuzhanglei « Sun Feb 14, 2016 8:54 pm
Replies: 2
by opvu » Tue May 09, 2006 4:50 pm

2 Replies

4334 Views

Last post by sjtuzhanglei
Sun Feb 14, 2016 8:54 pm
Vacuum level for G0W0

Last post by huangj3 « Fri Feb 12, 2016 12:42 am
Replies: 1
by huangj3 » Wed Feb 10, 2016 10:27 pm

1 Replies

2365 Views

Last post by huangj3
Fri Feb 12, 2016 12:42 am
tot magnetization

Last post by saidah « Mon Feb 08, 2016 5:17 am
Replies: 2
by saidah » Tue Jan 26, 2016 5:25 pm

2 Replies

2982 Views

Last post by saidah
Mon Feb 08, 2016 5:17 am
NPAR for GW0

Last post by huangj3 « Tue Feb 02, 2016 7:31 pm
Replies: 2
by huangj3 » Fri Jan 29, 2016 6:08 pm

2 Replies

2751 Views

Last post by huangj3
Tue Feb 02, 2016 7:31 pm
SIGMA and E0

Last post by admin « Mon Feb 01, 2016 10:21 am
Replies: 1
by hongbiao » Thu Jan 28, 2016 4:19 am

1 Replies

2424 Views

Last post by admin
Mon Feb 01, 2016 10:21 am
E0

Last post by admin « Mon Feb 01, 2016 10:19 am
Replies: 1
by hongbiao » Fri Jan 29, 2016 7:08 pm

1 Replies

2772 Views

Last post by admin
Mon Feb 01, 2016 10:19 am
unit of MAXMEM

Last post by admin « Fri Jan 29, 2016 11:48 am
Replies: 1
by huangj3 » Thu Jan 28, 2016 4:34 pm

1 Replies

2287 Views

Last post by admin
Fri Jan 29, 2016 11:48 am
SIGMA

Last post by Neutrino « Mon Jan 25, 2016 9:36 pm
Replies: 1
by hongbiao » Mon Jan 25, 2016 3:35 am

1 Replies

1991 Views

Last post by Neutrino
Mon Jan 25, 2016 9:36 pm
the sequence of doing +U and spin-orbit coupling

Last post by admin « Mon Jan 25, 2016 3:30 pm
Replies: 1
by corbin » Wed Jan 20, 2016 10:28 pm

1 Replies

2185 Views

Last post by admin
Mon Jan 25, 2016 3:30 pm
How to perform Selective dynamics to Cartesian coordinates

Last post by byin « Thu Jan 21, 2016 3:49 pm
Replies: 3
by byin » Tue Jan 19, 2016 11:48 pm

3 Replies

10528 Views

Last post by byin
Thu Jan 21, 2016 3:49 pm
Spin-orbit coupling

Last post by Neutrino « Wed Jan 20, 2016 6:46 pm
Replies: 2
by farzaneh » Fri Dec 25, 2015 7:06 pm

2 Replies

2735 Views

Last post by Neutrino
Wed Jan 20, 2016 6:46 pm
Restating GW0 calculations

Last post by askhetan « Mon Jan 18, 2016 11:00 am
Replies: 3
by askhetan » Sun Jan 10, 2016 11:44 pm

3 Replies

3252 Views

Last post by askhetan
Mon Jan 18, 2016 11:00 am
Band calculations

Last post by admin « Mon Jan 11, 2016 12:32 pm
Replies: 1
by farzaneh » Thu Dec 24, 2015 4:03 pm

1 Replies

2351 Views

Last post by admin
Mon Jan 11, 2016 12:32 pm
Zero-point energy in OUTCAR

Last post by alex « Mon Jan 11, 2016 12:14 pm
Replies: 1
by sjtuzhanglei » Fri Jan 08, 2016 10:16 pm

1 Replies

5120 Views

Last post by alex
Mon Jan 11, 2016 12:14 pm
WARNING in EDDRMM: call to ZHEGV failed, returncode

Last post by admin « Fri Dec 18, 2015 2:45 pm
Replies: 1
by xskong » Fri Dec 18, 2015 3:36 am

1 Replies

9136 Views

Last post by admin
Fri Dec 18, 2015 2:45 pm
How is the calculating for HOMO and LUMO

Last post by satish2414 « Thu Dec 17, 2015 5:57 pm
Replies: 1
by Won, J.S » Tue Dec 08, 2015 2:26 am

1 Replies

2334 Views

Last post by satish2414
Thu Dec 17, 2015 5:57 pm
Spin Calculations give different results in Plane-wave DFT

Last post by alex « Mon Nov 23, 2015 2:17 pm
Replies: 1
by bhaskarchilukuri » Sat Nov 21, 2015 3:16 am

1 Replies

2590 Views

Last post by alex
Mon Nov 23, 2015 2:17 pm
Total potential energy in MD calculation

Last post by admin « Tue Nov 17, 2015 1:30 pm
Replies: 1
by biswarup » Tue Nov 03, 2015 12:14 pm

1 Replies

2479 Views

Last post by admin
Tue Nov 17, 2015 1:30 pm
IBRION = 6 elastic moduli from ionic relaxartion is negative

Last post by Neutrino « Fri Oct 30, 2015 8:54 pm
Replies: 1
by sjtuzhanglei » Wed Oct 28, 2015 5:28 pm

1 Replies

4333 Views

Last post by Neutrino
Fri Oct 30, 2015 8:54 pm
Total energy calculation about charged defects

Last post by admin « Fri Oct 30, 2015 3:09 pm
Replies: 1
by sunncepu » Thu Oct 22, 2015 12:03 pm

1 Replies

3248 Views

Last post by admin
Fri Oct 30, 2015 3:09 pm

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