Using VASP

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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

2612 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

2136 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

3373 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

2000 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

2002 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

15338 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

4201 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

3047 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

1664 Views

Last post by admin
Mon Apr 18, 2016 3:13 pm
Phase normalization in PROCAR file

Last post by tomic « Mon Apr 11, 2016 5:31 pm
Replies: 2
by tomic » Wed Mar 30, 2016 12:16 pm

2 Replies

2608 Views

Last post by tomic
Mon Apr 11, 2016 5:31 pm
Hard to converge using an already converged WAVECAR

Last post by zhangguangping « Mon Apr 11, 2016 3:55 pm
Replies: 2
by zhangguangping » Mon Apr 11, 2016 1:56 pm

2 Replies

1731 Views

Last post by zhangguangping
Mon Apr 11, 2016 3:55 pm
convergence problem with 3d 4d transition metal

Last post by admin « Mon Apr 11, 2016 3:34 pm
Replies: 3
by ljzhang123 » Mon Mar 28, 2016 5:05 am

3 Replies

1911 Views

Last post by admin
Mon Apr 11, 2016 3:34 pm
Confused results of bader charge analysis for MnO2

Last post by admin « Mon Apr 11, 2016 11:48 am
Replies: 1
by jbliu » Sat Apr 09, 2016 4:20 pm

1 Replies

2671 Views

Last post by admin
Mon Apr 11, 2016 11:48 am
Clarification on GW method in VASP

Last post by askhetan « Fri Apr 08, 2016 2:01 pm
Replies: 4
by askhetan » Wed Mar 30, 2016 6:35 pm

4 Replies

4030 Views

Last post by askhetan
Fri Apr 08, 2016 2:01 pm
DOS calculation - which ALGO

Last post by admin « Wed Apr 06, 2016 9:46 am
Replies: 1
by fiori » Thu Mar 31, 2016 12:41 pm

1 Replies

1990 Views

Last post by admin
Wed Apr 06, 2016 9:46 am
How to analyze the running time in one ionic step?

Last post by admin « Tue Apr 05, 2016 10:52 am
Replies: 2
by byin » Thu Feb 25, 2016 5:15 pm

2 Replies

2325 Views

Last post by admin
Tue Apr 05, 2016 10:52 am
Back ground charge

Last post by admin « Fri Apr 01, 2016 12:45 pm
Replies: 1
by szvasp » Tue Mar 15, 2016 1:57 pm

1 Replies

2271 Views

Last post by admin
Fri Apr 01, 2016 12:45 pm
How to calculate the ion adsorption energy on a surface?

Last post by admin « Fri Mar 18, 2016 1:15 pm
Replies: 1
by sunsr » Fri Mar 18, 2016 7:34 am

1 Replies

2388 Views

Last post by admin
Fri Mar 18, 2016 1:15 pm
Electronic SCF fails for oxide tio2

Last post by satish2414 « Tue Mar 15, 2016 8:25 pm
Replies: 4
by satish2414 » Wed Nov 18, 2015 6:40 pm

4 Replies

2301 Views

Last post by satish2414
Tue Mar 15, 2016 8:25 pm
Problems in Fe clean surface optimization

Last post by alex « Thu Mar 10, 2016 6:28 pm
Replies: 3
by luisazofra » Tue Mar 08, 2016 4:43 pm

3 Replies

2548 Views

Last post by alex
Thu Mar 10, 2016 6:28 pm

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