Using VASP

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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

995 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

1303 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

2469 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

2878 Views

Last post by jber
Sat May 12, 2012 7:12 pm
software tools to generate multiple input files

Last post by jber « Sat May 12, 2012 7:02 pm
Replies: 2
by Jaroslav Teteruk » Tue Apr 03, 2012 12:37 pm

2 Replies

2832 Views

Last post by jber
Sat May 12, 2012 7:02 pm
VASP cannot solve single atom: Zn, Be, Ti

Last post by jber « Sat May 12, 2012 6:57 pm
Replies: 15
by rpf » Thu Apr 12, 2012 12:43 pm
1

2
15 Replies

6883 Views

Last post by jber
Sat May 12, 2012 6:57 pm
Lattice constants, a and c/a

Last post by jber « Sat May 12, 2012 6:48 pm
Replies: 1
by lik8 » Fri May 11, 2012 4:46 pm

1 Replies

959 Views

Last post by jber
Sat May 12, 2012 6:48 pm
Free Energy Calculation from Advanced MD Techniques

Last post by admin « Thu May 10, 2012 10:31 am
Replies: 3
by vinchy » Tue May 08, 2012 8:28 pm

3 Replies

2436 Views

Last post by admin
Thu May 10, 2012 10:31 am
problem with energy convergence

Last post by Leny « Tue May 08, 2012 11:42 pm
Replies: 8
by Leny » Sat Apr 21, 2012 2:27 am

8 Replies

1883 Views

Last post by Leny
Tue May 08, 2012 11:42 pm
Cl2 binding energy

Last post by rpf « Sun May 06, 2012 3:59 pm
Replies: 5
by cichia » Mon Nov 26, 2007 8:53 pm

5 Replies

3405 Views

Last post by rpf
Sun May 06, 2012 3:59 pm
Reason of energy fluctuation ?!

Last post by alex « Thu May 03, 2012 3:19 pm
Replies: 1
by Leny » Thu May 03, 2012 1:53 pm

1 Replies

1164 Views

Last post by alex
Thu May 03, 2012 3:19 pm
Calculation of hopping integrals?

Last post by maartendft « Thu May 03, 2012 6:41 am
Replies: 2
by maartendft » Thu Apr 12, 2012 2:13 am

2 Replies

1968 Views

Last post by maartendft
Thu May 03, 2012 6:41 am
OSZICAR energy details (not MD)

Last post by kambiz « Tue May 01, 2012 3:22 am
Replies: 1
by protonic » Mon Apr 30, 2012 3:04 pm

1 Replies

1293 Views

Last post by kambiz
Tue May 01, 2012 3:22 am
about external pressure

Last post by guo,huaihong « Sat Apr 28, 2012 4:00 am
Replies: 3
by wjfriend » Thu Feb 16, 2012 10:23 am

3 Replies

4328 Views

Last post by guo,huaihong
Sat Apr 28, 2012 4:00 am
unit of velocity in CONTCAR file in direct coordinate

Last post by admin « Thu Apr 26, 2012 10:58 am
Replies: 1
by halinh » Wed Apr 25, 2012 11:53 am

1 Replies

1154 Views

Last post by admin
Thu Apr 26, 2012 10:58 am
How can I check my KPOINTS

Last post by Leny « Tue Apr 24, 2012 4:45 pm
Replies: 2
by Leny » Sat Apr 21, 2012 3:02 am

2 Replies

2808 Views

Last post by Leny
Tue Apr 24, 2012 4:45 pm
OUTCAR in NEB

Last post by admin « Tue Apr 24, 2012 2:19 pm
Replies: 3
by Leny » Sun Mar 25, 2012 6:58 pm

3 Replies

1459 Views

Last post by admin
Tue Apr 24, 2012 2:19 pm
insufficient virtual memory in the preparatory DFT of G0W0 calculation

Last post by admin « Tue Apr 24, 2012 2:18 pm
Replies: 1
by njuxyh » Tue Apr 10, 2012 7:45 am

1 Replies

2066 Views

Last post by admin
Tue Apr 24, 2012 2:18 pm
Optimisation

Last post by admin « Tue Apr 24, 2012 2:17 pm
Replies: 1
by kugan75 » Fri Apr 13, 2012 1:19 pm

1 Replies

2021 Views

Last post by admin
Tue Apr 24, 2012 2:17 pm
Different Valence in Hydrogen

Last post by apple « Mon Apr 23, 2012 6:31 pm
Replies: 3
by b_lack » Tue Apr 17, 2012 11:00 am

3 Replies

1905 Views

Last post by apple
Mon Apr 23, 2012 6:31 pm

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