Using VASP

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Sub-Space-Matrix is not hermitian in DAV

Last post by suddha « Tue Feb 04, 2014 12:53 pm
Replies: 2
by suddha » Thu Jan 30, 2014 4:18 pm

2 Replies

7702 Views

Last post by suddha
Tue Feb 04, 2014 12:53 pm
ISIF = 3 with some constraints

Last post by admin « Mon Feb 03, 2014 6:16 pm
Replies: 1
by kambiz » Fri Jan 31, 2014 6:00 am

1 Replies

2651 Views

Last post by admin
Mon Feb 03, 2014 6:16 pm
Core Level Shifts / XPS

Last post by metosa « Sat Feb 01, 2014 1:07 am
Replies: 2
by janh » Fri Aug 03, 2007 7:34 pm

2 Replies

10923 Views

Last post by metosa
Sat Feb 01, 2014 1:07 am
how to do back-folding of bandstructure

Last post by paume « Thu Jan 30, 2014 10:41 am
Replies: 2
by yuxiao_zihan » Thu Apr 17, 2008 10:52 am

2 Replies

4577 Views

Last post by paume
Thu Jan 30, 2014 10:41 am
How to calculate the band structure of supercell

Last post by paume « Thu Jan 30, 2014 10:26 am
Replies: 2
by chenweiguang » Mon Oct 20, 2008 10:47 am

2 Replies

7290 Views

Last post by paume
Thu Jan 30, 2014 10:26 am
Bandstructures unfolding

Last post by paume « Thu Jan 30, 2014 10:17 am
Replies: 2
by hpaudel » Wed May 09, 2012 7:26 pm

2 Replies

3857 Views

Last post by paume
Thu Jan 30, 2014 10:17 am
Brillouin-zone unfolding in VASP

Last post by paume « Thu Jan 30, 2014 10:16 am
Replies: 6
by Eugene » Tue Nov 17, 2009 2:37 am

6 Replies

7609 Views

Last post by paume
Thu Jan 30, 2014 10:16 am
unfolding of band structure

Last post by paume « Thu Jan 30, 2014 9:46 am
Replies: 2
by Lilia Woods » Wed May 15, 2013 8:04 pm

2 Replies

6134 Views

Last post by paume
Thu Jan 30, 2014 9:46 am
Bandstructure of Si in GW

Last post by Vijay@vasp « Wed Jan 29, 2014 11:35 am
Replies: 4
by liu » Wed Dec 05, 2012 7:53 am

4 Replies

4891 Views

Last post by Vijay@vasp
Wed Jan 29, 2014 11:35 am
Slab calculation

Last post by Bmodak « Wed Jan 29, 2014 7:09 am
Replies: 3
by Bmodak » Fri Jan 24, 2014 12:41 pm

3 Replies

3926 Views

Last post by Bmodak
Wed Jan 29, 2014 7:09 am
spin polarized calculation

Last post by alex « Tue Jan 28, 2014 9:46 am

by alex » Tue Jan 28, 2014 9:46 am

0 Replies

2066 Views

Last post by alex
Tue Jan 28, 2014 9:46 am
The HSE06 calculations about band structures

Last post by yanzilai « Mon Jan 27, 2014 3:57 am
Replies: 2
by yanzilai » Sun Jan 26, 2014 4:02 pm

2 Replies

3741 Views

Last post by yanzilai
Mon Jan 27, 2014 3:57 am
Abnormally High Ionic Polarization

Last post by mashton « Fri Jan 24, 2014 4:20 pm
Replies: 1
by mashton » Mon Dec 09, 2013 10:49 pm

1 Replies

2801 Views

Last post by mashton
Fri Jan 24, 2014 4:20 pm
how to calculate stabilization due to vdW when using vdW-DF?

Last post by stephan « Tue Jan 21, 2014 11:50 am
Replies: 1
by Ghorbanpour » Tue Jan 21, 2014 7:59 am

1 Replies

3288 Views

Last post by stephan
Tue Jan 21, 2014 11:50 am
about the energy calculated by vdW-DF2

Last post by lukasz.rzeznik « Mon Jan 20, 2014 5:02 pm
Replies: 1
by dwyuan » Wed Jan 08, 2014 8:00 am

1 Replies

2579 Views

Last post by lukasz.rzeznik
Mon Jan 20, 2014 5:02 pm
Constant-pressure MD Trajectory reference point

Last post by Vahid Askarpour « Mon Jan 20, 2014 2:39 pm
Replies: 1
by Vahid Askarpour » Sat Jan 18, 2014 9:59 pm

1 Replies

2554 Views

Last post by Vahid Askarpour
Mon Jan 20, 2014 2:39 pm
Positive Total energy in the calculation

Last post by admin « Mon Jan 20, 2014 11:55 am
Replies: 1
by Jaehyung » Sun Jan 19, 2014 8:46 am

1 Replies

3208 Views

Last post by admin
Mon Jan 20, 2014 11:55 am
NELEC

Last post by admin « Mon Jan 20, 2014 11:29 am
Replies: 1
by hayak » Sun Jan 19, 2014 4:04 pm

1 Replies

3149 Views

Last post by admin
Mon Jan 20, 2014 11:29 am
the effect of thermal expansion on DOS

Last post by elhmo « Thu Jan 16, 2014 4:29 pm
Replies: 2
by elhmo » Thu Jan 16, 2014 1:03 pm

2 Replies

2992 Views

Last post by elhmo
Thu Jan 16, 2014 4:29 pm
Bizarre behavior while using PW91 vasp.5.3

Last post by admin « Thu Jan 16, 2014 4:03 pm
Replies: 1
by Paul_Brown » Tue Jan 14, 2014 7:20 pm

1 Replies

2892 Views

Last post by admin
Thu Jan 16, 2014 4:03 pm

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