Using VASP

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vibrational frequency calculations

Last post by apple « Tue Mar 19, 2013 3:22 pm
Replies: 2
by apple » Fri Mar 15, 2013 8:29 pm

2 Replies

4182 Views

Last post by apple
Tue Mar 19, 2013 3:22 pm
Visualize the Wavefunction

Last post by xcid « Mon Mar 18, 2013 4:03 pm
Replies: 15
by okuno » Mon Aug 17, 2009 10:03 am
1

2
15 Replies

22968 Views

Last post by xcid
Mon Mar 18, 2013 4:03 pm
Total Energy from GW

Last post by admin « Mon Mar 18, 2013 2:22 pm
Replies: 2
by Malediction » Tue Mar 12, 2013 2:13 am

2 Replies

2953 Views

Last post by admin
Mon Mar 18, 2013 2:22 pm
CHGCAR format?

Last post by maartendft « Sat Mar 16, 2013 10:24 pm
Replies: 2
by topl8921 » Wed Feb 20, 2013 1:59 pm

2 Replies

10715 Views

Last post by maartendft
Sat Mar 16, 2013 10:24 pm
need 64 atom super cell of mgo for vasp poscar file

Last post by maartendft « Sat Mar 16, 2013 10:14 pm
Replies: 7
by lqzhang » Tue Apr 05, 2011 3:17 pm

7 Replies

7253 Views

Last post by maartendft
Sat Mar 16, 2013 10:14 pm
structure stabilities with DFT+U and HSE

Last post by apple « Fri Mar 15, 2013 8:17 pm
Replies: 4
by apple » Mon Mar 11, 2013 2:26 am

4 Replies

3866 Views

Last post by apple
Fri Mar 15, 2013 8:17 pm
order DOSCAR in a SPIN-ORBIT calculation

Last post by admin « Thu Mar 14, 2013 12:35 pm
Replies: 1
by autieri » Thu Feb 21, 2013 9:49 am

1 Replies

3851 Views

Last post by admin
Thu Mar 14, 2013 12:35 pm
radial distribution function

Last post by admin « Tue Mar 12, 2013 11:40 am
Replies: 1
by sammu09 » Mon Mar 11, 2013 3:35 pm

1 Replies

3485 Views

Last post by admin
Tue Mar 12, 2013 11:40 am
Warning after using vfin.pl

Last post by graeme « Mon Mar 11, 2013 9:43 pm
Replies: 1
by cappri » Mon Mar 11, 2013 4:31 pm

1 Replies

2405 Views

Last post by graeme
Mon Mar 11, 2013 9:43 pm
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

7901 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

11325 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

2868 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

7416 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

3616 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

4923 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

3375 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

3622 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

2748 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

2206 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

2672 Views

Last post by zsoltrak
Thu Feb 28, 2013 5:05 pm

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