Using VASP

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very simple query about GPU

Last post by admin « Thu Jun 02, 2016 12:34 pm
Replies: 1
by askhetan » Wed Jun 01, 2016 10:23 pm

1 Replies

12302 Views

Last post by admin
Thu Jun 02, 2016 12:34 pm
position of atoms in unit cell and structural relaxation

Last post by hongbiao « Wed May 25, 2016 11:28 pm
Replies: 3
by hongbiao » Tue May 24, 2016 6:39 pm

3 Replies

4727 Views

Last post by hongbiao
Wed May 25, 2016 11:28 pm
Dielectric constant in LOPTICS

Last post by M Dave « Wed May 25, 2016 9:33 am
Replies: 4
by M Dave » Mon May 23, 2016 5:28 pm

4 Replies

5461 Views

Last post by M Dave
Wed May 25, 2016 9:33 am
BSE optical transitions

Last post by admin « Mon May 23, 2016 1:59 pm
Replies: 1
by denis » Fri May 20, 2016 10:34 pm

1 Replies

3880 Views

Last post by admin
Mon May 23, 2016 1:59 pm
how to keep track of the force change during optimization?

Last post by admin « Mon May 23, 2016 12:03 pm
Replies: 1
by hongbiao » Thu May 19, 2016 8:42 pm

1 Replies

3169 Views

Last post by admin
Mon May 23, 2016 12:03 pm
Free, isolated atom calculation

Last post by Neutrino « Fri May 20, 2016 2:18 am
Replies: 3
by zsoltrak » Thu May 12, 2016 7:03 pm

3 Replies

5237 Views

Last post by Neutrino
Fri May 20, 2016 2:18 am
CHGCAR size changes

Last post by admin « Tue May 17, 2016 11:19 am
Replies: 1
by markmick » Tue May 17, 2016 12:37 am

1 Replies

3910 Views

Last post by admin
Tue May 17, 2016 11:19 am
cohesive energy of transition metal oxides

Last post by Neutrino « Thu May 12, 2016 6:21 am
Replies: 1
by zsoltrak » Tue May 10, 2016 5:31 pm

1 Replies

3552 Views

Last post by Neutrino
Thu May 12, 2016 6:21 am
A problem with molecule NO

Last post by tonylxh « Wed May 11, 2016 11:11 am
Replies: 7
by tonylxh » Mon May 02, 2016 11:14 am

7 Replies

7100 Views

Last post by tonylxh
Wed May 11, 2016 11:11 am
Post processing WAVECAR file

Last post by jnokelai « Thu Apr 28, 2016 8:56 pm
Replies: 1
by jmullen » Wed Apr 27, 2016 5:14 pm

1 Replies

5679 Views

Last post by jnokelai
Thu Apr 28, 2016 8:56 pm
LHFCALC is FALSE not matter what I set

Last post by jmullen « Wed Apr 27, 2016 5:10 pm
Replies: 2
by jmullen » Sun Apr 17, 2016 5:26 pm

2 Replies

4016 Views

Last post by jmullen
Wed Apr 27, 2016 5:10 pm
Symmetry, kpoints and memory

Last post by askhetan « Mon Apr 25, 2016 7:42 pm
Replies: 3
by askhetan » Sat Apr 23, 2016 12:47 pm

3 Replies

5030 Views

Last post by askhetan
Mon Apr 25, 2016 7:42 pm
nonlinear optical susceptibility

Last post by admin « Fri Apr 22, 2016 11:35 am
Replies: 1
by luke419 » Fri Apr 22, 2016 4:16 am

1 Replies

3925 Views

Last post by admin
Fri Apr 22, 2016 11:35 am
TD-DFT aborts

Last post by camille « Fri Apr 22, 2016 9:06 am
Replies: 3
by camille » Mon Apr 11, 2016 1:00 pm

3 Replies

5807 Views

Last post by camille
Fri Apr 22, 2016 9:06 am
frozen f electrons in Pr element

Last post by sjtuzhanglei « Wed Apr 20, 2016 3:40 pm
Replies: 2
by sjtuzhanglei » Tue Apr 19, 2016 10:38 pm

2 Replies

3846 Views

Last post by sjtuzhanglei
Wed Apr 20, 2016 3:40 pm
Atom resolved magnetocrystalline anisotropy energy?

Last post by admin « Wed Apr 20, 2016 3:40 pm
Replies: 1
by Biswnath » Fri Apr 15, 2016 9:55 am

1 Replies

3717 Views

Last post by admin
Wed Apr 20, 2016 3:40 pm
Bi2Se3 with vdW functionals: unreasonable relaxation results

Last post by jnokelai « Tue Apr 19, 2016 10:24 am
Replies: 1
by jnokelai » Mon Apr 18, 2016 12:41 pm

1 Replies

17273 Views

Last post by jnokelai
Tue Apr 19, 2016 10:24 am
Delta SCF DFT calculations

Last post by admin « Tue Apr 19, 2016 8:49 am
Replies: 1
by spoudyal » Tue Apr 19, 2016 1:26 am

1 Replies

6493 Views

Last post by admin
Tue Apr 19, 2016 8:49 am
Error on the first iteration of G0W0 calculation

Last post by Emmanuel « Mon Apr 18, 2016 5:58 pm
Replies: 4
by Emmanuel » Fri Apr 08, 2016 10:10 am

4 Replies

5702 Views

Last post by Emmanuel
Mon Apr 18, 2016 5:58 pm
HSE06 band gap

Last post by admin « Mon Apr 18, 2016 3:13 pm
Replies: 1
by jbliu » Sat Apr 16, 2016 3:35 pm

1 Replies

3295 Views

Last post by admin
Mon Apr 18, 2016 3:13 pm

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