Using VASP

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geometric optimization problem

Last post by admin « Tue Jun 19, 2012 1:46 pm
Replies: 1
by luke419 » Mon Jun 18, 2012 4:39 am

1 Replies

2881 Views

Last post by admin
Tue Jun 19, 2012 1:46 pm
WARNING: Sub-Space-Matrix is not hermitian in DAV in VASP 5.2

Last post by admin « Mon Jun 18, 2012 1:43 pm
Replies: 1
by SchrodingersCat » Mon Jun 18, 2012 5:13 am

1 Replies

3119 Views

Last post by admin
Mon Jun 18, 2012 1:43 pm
No of Ionic steps for Frequency Calculation

Last post by camilo « Fri Jun 08, 2012 1:56 am
Replies: 10
by kambiz » Sat Mar 12, 2011 2:36 am

10 Replies

7297 Views

Last post by camilo
Fri Jun 08, 2012 1:56 am
GW and lines in k-space for bandstructure?

Last post by hess8 « Fri Jun 08, 2012 1:43 am
Replies: 2
by hess8 » Thu May 24, 2012 11:46 pm

2 Replies

2887 Views

Last post by hess8
Fri Jun 08, 2012 1:43 am
Deformations in different directions

Last post by Neutrino « Tue Jun 05, 2012 11:41 pm
Replies: 1
by Neutrino » Sat Jun 02, 2012 3:26 am

1 Replies

3161 Views

Last post by Neutrino
Tue Jun 05, 2012 11:41 pm
VCA in Vasp

Last post by admin « Mon Jun 04, 2012 9:56 am
Replies: 1
by ahromero » Mon Jun 04, 2012 9:08 am

1 Replies

3361 Views

Last post by admin
Mon Jun 04, 2012 9:56 am
electronic minimisation not converged

Last post by Neutrino « Sat Jun 02, 2012 3:19 am
Replies: 2
by vasp_user » Sun May 20, 2012 2:38 am

2 Replies

3484 Views

Last post by Neutrino
Sat Jun 02, 2012 3:19 am
DOS calculations on gas phase benzene

Last post by Danny « Fri Jun 01, 2012 5:35 pm
Replies: 6
by camilo » Thu May 24, 2012 3:45 am

6 Replies

5775 Views

Last post by Danny
Fri Jun 01, 2012 5:35 pm
ZnO bulk calculations using GW potentials

Last post by simoneca « Thu May 31, 2012 12:06 pm
Replies: 1
by Kester » Sat May 26, 2012 2:04 pm

1 Replies

3392 Views

Last post by simoneca
Thu May 31, 2012 12:06 pm
error in band structure calculation

Last post by luke419 « Thu May 31, 2012 4:11 am
Replies: 2
by luke419 » Tue May 29, 2012 4:42 am

2 Replies

3724 Views

Last post by luke419
Thu May 31, 2012 4:11 am
PDOS of f electrons

Last post by jlbettis « Wed May 30, 2012 11:06 pm
Replies: 2
by TMAC » Fri May 25, 2012 3:23 pm

2 Replies

4098 Views

Last post by jlbettis
Wed May 30, 2012 11:06 pm
Is the Spin-Orbit coupling included in Spin-Spiral calculation?

Last post by geng « Fri May 25, 2012 10:47 pm
Replies: 1
by geng » Thu May 03, 2012 9:27 pm

1 Replies

2697 Views

Last post by geng
Fri May 25, 2012 10:47 pm
Energies in the OUTCAR file. What is what?

Last post by ihask « Thu May 24, 2012 4:21 am
Replies: 4
by Tyx » Tue Jun 20, 2006 2:16 pm

4 Replies

19023 Views

Last post by ihask
Thu May 24, 2012 4:21 am
DFTD3

Last post by admin « Wed May 23, 2012 9:47 am
Replies: 1
by icymist » Mon May 21, 2012 3:52 pm

1 Replies

2806 Views

Last post by admin
Wed May 23, 2012 9:47 am
DOS/PDOS with HSE

Last post by admin « Tue May 22, 2012 5:46 pm
Replies: 1
by deak » Sun May 06, 2012 9:03 pm

1 Replies

2864 Views

Last post by admin
Tue May 22, 2012 5:46 pm
.xyz file to .con file

Last post by Leny « Wed May 16, 2012 6:24 pm
Replies: 3
by Leny » Wed May 16, 2012 4:50 pm

3 Replies

4131 Views

Last post by Leny
Wed May 16, 2012 6:24 pm
Orbitals in WAVECAR

Last post by tlchan « Wed May 16, 2012 3:45 am
Replies: 1
by ava » Sun Apr 29, 2012 4:45 pm

1 Replies

2052 Views

Last post by tlchan
Wed May 16, 2012 3:45 am
H passivation distance

Last post by tlchan « Wed May 16, 2012 3:42 am
Replies: 1
by apple » Fri Apr 27, 2012 5:10 pm

1 Replies

2462 Views

Last post by tlchan
Wed May 16, 2012 3:42 am
atomic stress tensor

Last post by maartendft « Tue May 15, 2012 9:00 pm
Replies: 3
by luke419 » Fri Apr 06, 2012 5:41 am

3 Replies

4817 Views

Last post by maartendft
Tue May 15, 2012 9:00 pm
NEB to calculate transition states

Last post by jber « Sat May 12, 2012 7:12 pm
Replies: 4
by gaofeng » Wed Mar 21, 2012 8:43 pm

4 Replies

5027 Views

Last post by jber
Sat May 12, 2012 7:12 pm

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