Using VASP

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NEB calculation always stop at the first step

Last post by Tiger-paw « Mon Nov 02, 2009 1:46 am
Replies: 1
by Tiger-paw » Fri Oct 30, 2009 4:49 am

1 Replies

1124 Views

Last post by Tiger-paw
Mon Nov 02, 2009 1:46 am
vasp gives positive Fermi energy and eigenvalues for ZnO (wurtzeit structrue).

Last post by Modey3 « Fri Oct 30, 2009 7:22 pm
Replies: 4
by cyc99 » Sun Sep 13, 2009 7:39 pm

4 Replies

4152 Views

Last post by Modey3
Fri Oct 30, 2009 7:22 pm
Extracting wave functions

Last post by Modey3 « Fri Oct 30, 2009 6:59 pm
Replies: 3
by nvmedhekar » Tue Aug 25, 2009 3:42 pm

3 Replies

1878 Views

Last post by Modey3
Fri Oct 30, 2009 6:59 pm
about vaccum level

Last post by tlchan « Wed Oct 28, 2009 9:47 pm
Replies: 1
by fegg7502 » Tue Oct 27, 2009 2:02 pm

1 Replies

956 Views

Last post by tlchan
Wed Oct 28, 2009 9:47 pm
How to retrieve structure files during relaxation?

Last post by VASP001 « Tue Oct 27, 2009 5:20 pm
Replies: 4
by lmiao » Fri Oct 21, 2005 3:11 pm

4 Replies

3409 Views

Last post by VASP001
Tue Oct 27, 2009 5:20 pm
Question regarding MD: ENCUT & SMASS

Last post by VASP001 « Tue Oct 27, 2009 4:45 pm
Replies: 2
by simha » Tue Aug 18, 2009 12:27 pm

2 Replies

3225 Views

Last post by VASP001
Tue Oct 27, 2009 4:45 pm
Fermi energy shift upon change of k-mesh

Last post by physicalattraction « Tue Oct 27, 2009 4:00 pm
Replies: 19
by physicalattraction » Tue Oct 13, 2009 11:48 am
1

2
19 Replies

8322 Views

Last post by physicalattraction
Tue Oct 27, 2009 4:00 pm
GGA+U correction of Si bandgap: contradictions with literature's U and J values. why?

Last post by blazing « Wed Oct 21, 2009 3:41 pm
Replies: 2
by blazing » Wed Oct 21, 2009 1:05 pm

2 Replies

4257 Views

Last post by blazing
Wed Oct 21, 2009 3:41 pm
Some AFM states converge to wrong magnetic states.

Last post by SangLee « Wed Oct 21, 2009 3:33 am
Replies: 2
by SangLee » Wed Aug 26, 2009 1:31 pm

2 Replies

1901 Views

Last post by SangLee
Wed Oct 21, 2009 3:33 am
MD with electric field

Last post by sim « Tue Oct 20, 2009 1:12 am
Replies: 1
by kca002 » Thu May 03, 2007 8:32 pm

1 Replies

1708 Views

Last post by sim
Tue Oct 20, 2009 1:12 am
about PARCHG

Last post by forsdan « Sun Oct 18, 2009 8:23 am
Replies: 3
by bossten » Mon Jul 04, 2005 4:10 am

3 Replies

4469 Views

Last post by forsdan
Sun Oct 18, 2009 8:23 am
About the optimization of Nanotube

Last post by sri123 « Wed Oct 14, 2009 9:50 am
Replies: 2
by lanjh » Wed Dec 20, 2006 2:51 am

2 Replies

2073 Views

Last post by sri123
Wed Oct 14, 2009 9:50 am
question about PBE in vasp.4.6 and vasp.4.4

Last post by admin « Wed Oct 14, 2009 7:54 am
Replies: 1
by wenxuan » Tue Oct 13, 2009 12:52 am

1 Replies

1354 Views

Last post by admin
Wed Oct 14, 2009 7:54 am
calculation of binding energy

Last post by admin « Mon Oct 12, 2009 3:25 pm
Replies: 1
by Isha » Wed Apr 01, 2009 7:27 am

1 Replies

1400 Views

Last post by admin
Mon Oct 12, 2009 3:25 pm
Restarting jobs from CHGCAR failing

Last post by admin « Mon Oct 12, 2009 3:15 pm
Replies: 3
by boris » Mon Aug 10, 2009 8:35 pm

3 Replies

2697 Views

Last post by admin
Mon Oct 12, 2009 3:15 pm
Running DOS calculations a single k-point at a time.

Last post by admin « Mon Oct 12, 2009 3:10 pm
Replies: 1
by camilo » Tue Aug 11, 2009 9:13 pm

1 Replies

1371 Views

Last post by admin
Mon Oct 12, 2009 3:10 pm
How to Decompose Bands

Last post by admin « Mon Oct 12, 2009 3:01 pm
Replies: 1
by twg01 » Tue Aug 18, 2009 5:46 am

1 Replies

1195 Views

Last post by admin
Mon Oct 12, 2009 3:01 pm
Slow forum

Last post by admin « Mon Oct 12, 2009 2:21 pm
Replies: 3
by physicalattraction » Fri Aug 14, 2009 9:40 am

3 Replies

1800 Views

Last post by admin
Mon Oct 12, 2009 2:21 pm
optimal mixing tag values

Last post by admin « Mon Oct 12, 2009 2:06 pm
Replies: 1
by tholme » Thu Aug 27, 2009 4:19 pm

1 Replies

1283 Views

Last post by admin
Mon Oct 12, 2009 2:06 pm
how to calculate the internal energy at 0 pressure

Last post by admin « Mon Oct 12, 2009 2:03 pm
Replies: 1
by lqzhang » Fri Aug 28, 2009 3:01 am

1 Replies

1340 Views

Last post by admin
Mon Oct 12, 2009 2:03 pm

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