Using VASP

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WARNING: Sub-Space-Matrix is not hermitian in DAV in VASP 5.3

Last post by hatdau « Mon Mar 11, 2013 5:51 pm
Replies: 1
by ksaha » Mon Jan 14, 2013 11:44 pm

1 Replies

7193 Views

Last post by hatdau
Mon Mar 11, 2013 5:51 pm
number of G-vector changed in star

Last post by admin « Mon Mar 11, 2013 1:45 pm
Replies: 2
by dft22000 » Tue Oct 11, 2011 11:38 am

2 Replies

10452 Views

Last post by admin
Mon Mar 11, 2013 1:45 pm
magnetization of isolated molecule

Last post by Mingtao « Sun Mar 10, 2013 10:18 pm
Replies: 2
by Mingtao » Thu Feb 21, 2013 9:59 pm

2 Replies

2157 Views

Last post by Mingtao
Sun Mar 10, 2013 10:18 pm
VERY BAD NEWS! internal error in subroutine IBZKPT ??

Last post by hzkvictory « Fri Mar 08, 2013 5:01 am
Replies: 4
by lahaye » Thu Jun 01, 2006 1:16 pm

4 Replies

6470 Views

Last post by hzkvictory
Fri Mar 08, 2013 5:01 am
Fermi level shift to Valence Band in Hexagonal Cell

Last post by tlchan « Thu Mar 07, 2013 4:47 am
Replies: 1
by Eugene » Sat Mar 02, 2013 2:25 am

1 Replies

3075 Views

Last post by tlchan
Thu Mar 07, 2013 4:47 am
Charged Supercell Calculations / Dipoles

Last post by tlchan « Thu Mar 07, 2013 4:31 am
Replies: 1
by aemly » Fri Feb 22, 2013 5:29 pm

1 Replies

4081 Views

Last post by tlchan
Thu Mar 07, 2013 4:31 am
local minimum energy

Last post by hipertrofia « Wed Mar 06, 2013 7:32 pm
Replies: 1
by Gu Chenjie » Mon Mar 04, 2013 3:11 am

1 Replies

2740 Views

Last post by hipertrofia
Wed Mar 06, 2013 7:32 pm
Virtual Crystal Approximation (VASP5.3.3)

Last post by buchi25 « Wed Mar 06, 2013 1:04 pm
Replies: 2
by buchi25 » Wed Mar 06, 2013 9:00 am

2 Replies

3057 Views

Last post by buchi25
Wed Mar 06, 2013 1:04 pm
OUTCAR parameter mean

Last post by admin « Tue Mar 05, 2013 2:08 pm
Replies: 1
by sammu09 » Mon Mar 04, 2013 9:53 pm

1 Replies

2182 Views

Last post by admin
Tue Mar 05, 2013 2:08 pm
about the special K points in the reciprocal lattice

Last post by admin « Fri Mar 01, 2013 1:58 pm

by admin » Fri Mar 01, 2013 1:58 pm

0 Replies

1778 Views

Last post by admin
Fri Mar 01, 2013 1:58 pm
volume optimization

Last post by zsoltrak « Thu Feb 28, 2013 5:05 pm
Replies: 2
by zsoltrak » Tue Feb 26, 2013 7:57 pm

2 Replies

2162 Views

Last post by zsoltrak
Thu Feb 28, 2013 5:05 pm
How to VASP calculate core level ?

Last post by admin « Thu Feb 28, 2013 2:27 pm
Replies: 1
by vasp5 » Thu Feb 21, 2013 12:58 am

1 Replies

2091 Views

Last post by admin
Thu Feb 28, 2013 2:27 pm
Density of states plot

Last post by againsmile « Wed Feb 27, 2013 3:22 am
Replies: 2
by againsmile » Tue Feb 26, 2013 8:19 am

2 Replies

3513 Views

Last post by againsmile
Wed Feb 27, 2013 3:22 am
Spin orbit interaction

Last post by saurabhfor02 « Tue Feb 26, 2013 10:09 pm
Replies: 1
by hpaudel » Sun Feb 19, 2012 11:05 pm

1 Replies

3089 Views

Last post by saurabhfor02
Tue Feb 26, 2013 10:09 pm
To speed up GW0 calculations

Last post by huangj3 « Tue Feb 19, 2013 5:58 pm
Replies: 2
by huangj3 » Mon Feb 18, 2013 8:51 pm

2 Replies

2673 Views

Last post by huangj3
Tue Feb 19, 2013 5:58 pm
the normal potential and pv potential of the elements

Last post by admin « Mon Feb 18, 2013 4:18 pm
Replies: 1
by luke419 » Sat Feb 16, 2013 7:05 pm

1 Replies

2537 Views

Last post by admin
Mon Feb 18, 2013 4:18 pm
A theoretical question about DFT+U method.

Last post by tlchan « Sat Feb 16, 2013 7:24 am
Replies: 1
by askhetan » Mon Jan 28, 2013 1:45 pm

1 Replies

2228 Views

Last post by tlchan
Sat Feb 16, 2013 7:24 am
madelung correction for charged system

Last post by tlchan « Sat Feb 16, 2013 7:15 am
Replies: 1
by nwan » Mon Jan 14, 2013 6:17 am

1 Replies

2307 Views

Last post by tlchan
Sat Feb 16, 2013 7:15 am
how to identify KS orbitals occupied by the impurity atom?

Last post by tlchan « Sat Feb 16, 2013 7:13 am
Replies: 1
by bsmile » Thu Jan 17, 2013 2:51 am

1 Replies

1926 Views

Last post by tlchan
Sat Feb 16, 2013 7:13 am
Hybrid functionals with tetrahedron method

Last post by admin « Fri Feb 15, 2013 4:14 pm
Replies: 1
by magal » Thu Feb 14, 2013 2:15 pm

1 Replies

3488 Views

Last post by admin
Fri Feb 15, 2013 4:14 pm

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