Using VASP

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calculating elastic constants

Last post by maartendft « Wed Nov 26, 2014 6:10 am
Replies: 2
by verners » Fri Aug 08, 2014 6:03 am

2 Replies

5099 Views

Last post by maartendft
Wed Nov 26, 2014 6:10 am
Suggestions on elastic constants and structural instability

Last post by maartendft « Tue Nov 25, 2014 12:17 am
Replies: 1
by SGhosh » Fri Oct 24, 2014 9:30 am

1 Replies

3102 Views

Last post by maartendft
Tue Nov 25, 2014 12:17 am
increasing the accuracy of LOCPOT

Last post by nwan « Wed Nov 12, 2014 1:02 pm
Replies: 1
by user224 » Fri Oct 31, 2014 5:14 pm

1 Replies

2691 Views

Last post by nwan
Wed Nov 12, 2014 1:02 pm
Bulk Surface relaxation doesn't proceed

Last post by sislam « Mon Nov 10, 2014 1:10 am
Replies: 2
by sislam » Thu Nov 06, 2014 5:12 am

2 Replies

3448 Views

Last post by sislam
Mon Nov 10, 2014 1:10 am
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

3850 Views

Last post by Yue-Wen Fang
Mon Nov 03, 2014 9:24 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

2973 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

2379 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

2737 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

4638 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

3466 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

2495 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

7792 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

5259 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

2190 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

6086 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

2651 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

3375 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

4322 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

4038 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

4178 Views

Last post by kambiz
Fri Sep 19, 2014 8:20 am

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