Using VASP

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electric SCF congergence problem on slab model

Last post by Yue-Wen Fang « Mon Nov 03, 2014 9:24 am
Replies: 3
by okuno » Tue Oct 21, 2014 10:23 am

3 Replies

2072 Views

Last post by Yue-Wen Fang
Mon Nov 03, 2014 9:24 am
Electronic scf in first ionic relaxation step not converging

Last post by leostorm10 « Sat Nov 01, 2014 8:00 am

by leostorm10 » Sat Nov 01, 2014 8:00 am

0 Replies

1131 Views

Last post by leostorm10
Sat Nov 01, 2014 8:00 am
CdSe surface calculations

Last post by zzhlax « Thu Oct 30, 2014 12:48 pm
Replies: 1
by glab » Wed Oct 29, 2014 11:49 pm

1 Replies

1584 Views

Last post by zzhlax
Thu Oct 30, 2014 12:48 pm
Van der Waals matrix elements

Last post by anton « Wed Oct 29, 2014 1:05 pm
Replies: 1
by anton » Wed Sep 17, 2014 5:36 pm

1 Replies

1102 Views

Last post by anton
Wed Oct 29, 2014 1:05 pm
Finding Lattice vectors for POSCAR File

Last post by admin « Tue Oct 21, 2014 9:31 am
Replies: 1
by Iyyapparajan » Mon Oct 20, 2014 2:12 pm

1 Replies

1163 Views

Last post by admin
Tue Oct 21, 2014 9:31 am
INCAR file for vdW-DF and vdW-DF2 methods

Last post by aofphy « Thu Oct 16, 2014 6:07 pm
Replies: 1
by nykondalu » Thu Oct 16, 2014 8:38 am

1 Replies

2931 Views

Last post by aofphy
Thu Oct 16, 2014 6:07 pm
Nudged elastic band calculation..

Last post by lunatic « Thu Oct 16, 2014 4:40 pm
Replies: 1
by cyc99 » Thu Aug 28, 2014 9:07 am

1 Replies

1907 Views

Last post by lunatic
Thu Oct 16, 2014 4:40 pm
Direct co-ordinates for HCP lattice

Last post by lunatic « Thu Oct 16, 2014 4:21 pm
Replies: 1
by karthik112490 » Sun Oct 05, 2014 5:48 am

1 Replies

1240 Views

Last post by lunatic
Thu Oct 16, 2014 4:21 pm
calculation of DOS for antiferromagnetic Fe2O3

Last post by zzhlax « Sat Oct 11, 2014 1:20 pm
Replies: 4
by zzhlax » Fri Sep 05, 2014 3:14 am

4 Replies

4547 Views

Last post by zzhlax
Sat Oct 11, 2014 1:20 pm
determine the space grouup of optimised structure from contcar file

Last post by kalpna « Fri Oct 10, 2014 9:03 am
Replies: 4
by kalpna » Thu Jun 05, 2014 2:43 pm

4 Replies

2858 Views

Last post by kalpna
Fri Oct 10, 2014 9:03 am
Different values of SIGMA effect the calculated energy of Mg

Last post by admin « Wed Oct 08, 2014 10:31 am

by admin » Wed Oct 08, 2014 10:31 am

0 Replies

929 Views

Last post by admin
Wed Oct 08, 2014 10:31 am
DOSCAR and COOP visualization

Last post by terencelz « Thu Oct 02, 2014 5:45 am
Replies: 4
by an5989 » Fri Sep 19, 2014 11:05 pm

4 Replies

3445 Views

Last post by terencelz
Thu Oct 02, 2014 5:45 am
Difference in magnetization values

Last post by l.bellarosa « Wed Oct 01, 2014 10:51 am
Replies: 1
by l.bellarosa » Tue Sep 30, 2014 5:55 pm

1 Replies

1256 Views

Last post by l.bellarosa
Wed Oct 01, 2014 10:51 am
Valence band egde higher than Fermi level

Last post by qavo08 « Tue Sep 30, 2014 5:19 pm
Replies: 2
by qavo08 » Tue Sep 23, 2014 9:06 pm

2 Replies

1686 Views

Last post by qavo08
Tue Sep 30, 2014 5:19 pm
How to apply constraints to bond lengths?

Last post by qavo08 « Tue Sep 30, 2014 5:10 pm
Replies: 2
by andreagerson » Sat Sep 27, 2014 8:02 am

2 Replies

2169 Views

Last post by qavo08
Tue Sep 30, 2014 5:10 pm
Pressure convergence issue in NPT molecular dynamics

Last post by admin « Fri Sep 19, 2014 12:59 pm
Replies: 1
by fanghz » Thu Sep 18, 2014 10:06 pm

1 Replies

2292 Views

Last post by admin
Fri Sep 19, 2014 12:59 pm
Calculation of a simple unit cell: electronic step does not converge

Last post by kambiz « Fri Sep 19, 2014 8:20 am
Replies: 2
by sjtuzhanglei » Sat Aug 23, 2014 2:02 pm

2 Replies

2139 Views

Last post by kambiz
Fri Sep 19, 2014 8:20 am
changing the color of a specific molecule in vmd

Last post by kambiz « Fri Sep 19, 2014 8:12 am
Replies: 1
by elhmo » Wed Sep 03, 2014 9:24 am

1 Replies

1826 Views

Last post by kambiz
Fri Sep 19, 2014 8:12 am
ENCUT, How much can be increased?

Last post by kambiz « Fri Sep 19, 2014 8:04 am
Replies: 1
by hosfa » Tue Sep 02, 2014 5:13 pm

1 Replies

1240 Views

Last post by kambiz
Fri Sep 19, 2014 8:04 am
VASP refinement of inulin unit cell structure

Last post by andreagerson « Thu Sep 11, 2014 6:02 am
Replies: 2
by andreagerson » Mon Sep 08, 2014 3:56 am

2 Replies

1672 Views

Last post by andreagerson
Thu Sep 11, 2014 6:02 am

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