Using VASP

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MD simulations for surfaces

Last post by admin « Mon Jun 06, 2016 1:49 pm
Replies: 1
by hat343 » Mon Jun 06, 2016 4:16 am

1 Replies

2337 Views

Last post by admin
Mon Jun 06, 2016 1:49 pm
ICORELEVEL CLNT TAG

Last post by camille « Mon Jun 06, 2016 11:02 am
Replies: 2
by camille » Thu Jun 02, 2016 4:38 pm

2 Replies

4388 Views

Last post by camille
Mon Jun 06, 2016 11:02 am
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

11402 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

3602 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

4186 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

3165 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

2410 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

3941 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

2914 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

2708 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

5340 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

4331 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

3068 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

3811 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

3068 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

4576 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

3032 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

2864 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

16275 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

5317 Views

Last post by admin
Tue Apr 19, 2016 8:49 am

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