Using VASP

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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

4376 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

6813 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

3876 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

4219 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

4762 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

3066 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

20251 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

3166 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

3255 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

4804 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

2490 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

3119 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

5567 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

5745 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

4905 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

25021 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

2456 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

5086 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

6340 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

7065 Views

Last post by rpf
Sun May 06, 2012 3:59 pm

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