Using VASP

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charge state of defects

Last post by zhu « Sun Jun 15, 2014 10:04 am
Replies: 2
by murphy » Sun May 25, 2014 7:13 pm

2 Replies

3400 Views

Last post by zhu
Sun Jun 15, 2014 10:04 am
Charge density with external electric field

Last post by zhu « Sat Jun 14, 2014 5:22 pm
Replies: 1
by jaehyunbae » Thu May 01, 2014 6:57 am

1 Replies

12386 Views

Last post by zhu
Sat Jun 14, 2014 5:22 pm
Electronic Steps are not Converging with optB88-vdW

Last post by Yasheng « Thu Jun 12, 2014 6:17 pm
Replies: 3
by Yasheng » Wed Jun 11, 2014 5:45 pm

3 Replies

3510 Views

Last post by Yasheng
Thu Jun 12, 2014 6:17 pm
PHONON

Last post by kmkumar « Thu Jun 05, 2014 1:54 pm
Replies: 2
by nulakani » Thu Apr 17, 2014 8:49 am

2 Replies

3255 Views

Last post by kmkumar
Thu Jun 05, 2014 1:54 pm
LOPTICS + MAGMOM

Last post by user224 « Mon Jun 02, 2014 10:39 pm
Replies: 1
by giacomo giorgi » Wed Feb 01, 2012 8:46 am

1 Replies

3014 Views

Last post by user224
Mon Jun 02, 2014 10:39 pm
Problem with ionic relaxation

Last post by admin « Mon Jun 02, 2014 10:22 am
Replies: 3
by askhetan » Fri May 23, 2014 11:30 am

3 Replies

3103 Views

Last post by admin
Mon Jun 02, 2014 10:22 am
band structure in the different equivalent directions

Last post by Luniakov « Wed May 28, 2014 3:03 am
Replies: 2
by Luniakov » Tue May 27, 2014 1:29 am

2 Replies

2227 Views

Last post by Luniakov
Wed May 28, 2014 3:03 am
electron density map for a specific range

Last post by admin « Tue May 27, 2014 2:04 pm
Replies: 1
by jasius » Tue May 20, 2014 4:37 pm

1 Replies

2214 Views

Last post by admin
Tue May 27, 2014 2:04 pm
Spin components of spd site projections in PROCAR for collinear spin-polarized calculation

Last post by admin « Tue May 27, 2014 2:00 pm
Replies: 1
by tomic » Wed May 21, 2014 9:12 am

1 Replies

2251 Views

Last post by admin
Tue May 27, 2014 2:00 pm
How to calculate the phonon by using scph code

Last post by admin « Tue May 27, 2014 1:52 pm
Replies: 1
by jbliu » Wed May 21, 2014 11:46 am

1 Replies

2024 Views

Last post by admin
Tue May 27, 2014 1:52 pm
RPA calculation for GW

Last post by sponza « Mon May 26, 2014 8:52 pm
Replies: 1
by sponza » Sun May 18, 2014 12:52 pm

1 Replies

2773 Views

Last post by sponza
Mon May 26, 2014 8:52 pm
SOC and PROCAR

Last post by rpf « Fri May 23, 2014 10:54 am
Replies: 2
by giacomo giorgi » Sat Aug 17, 2013 9:03 am

2 Replies

3011 Views

Last post by rpf
Fri May 23, 2014 10:54 am
graphene structure

Last post by hosfa « Sat May 17, 2014 10:46 am
Replies: 2
by taharvasp » Wed May 07, 2014 7:27 pm

2 Replies

3259 Views

Last post by hosfa
Sat May 17, 2014 10:46 am
Forces of previously relaxed geometry, should they be zero?

Last post by hosfa « Sat May 17, 2014 9:53 am
Replies: 2
by hosfa » Mon May 05, 2014 9:17 am

2 Replies

2295 Views

Last post by hosfa
Sat May 17, 2014 9:53 am
Convert physical quantity defined on the real fine grid to the reciprocal grid (GRIDC%RC)

Last post by admin « Thu May 15, 2014 2:48 pm

by admin » Thu May 15, 2014 2:48 pm

0 Replies

1705 Views

Last post by admin
Thu May 15, 2014 2:48 pm
Elastic constants for Tetragonal, Orthorombic and Rhomdohedra structure

Last post by admin « Wed May 14, 2014 2:01 pm
Replies: 1
by BERNA AKGENC » Tue May 13, 2014 4:37 pm

1 Replies

2478 Views

Last post by admin
Wed May 14, 2014 2:01 pm
Potentials written in LOCPOT file

Last post by mm05b028 « Mon May 12, 2014 3:15 am
Replies: 2
by mm05b028 » Wed May 07, 2014 5:58 pm

2 Replies

2810 Views

Last post by mm05b028
Mon May 12, 2014 3:15 am
DFT-D2 C6 parameter for Iridium

Last post by bpburton « Fri May 09, 2014 7:59 pm
Replies: 1
by Agalya » Wed Apr 16, 2014 9:52 am

1 Replies

3030 Views

Last post by bpburton
Fri May 09, 2014 7:59 pm
PARCHG with spin-orbit coupling

Last post by admin « Fri May 09, 2014 1:34 pm
Replies: 1
by nwan » Wed May 07, 2014 7:45 am

1 Replies

2722 Views

Last post by admin
Fri May 09, 2014 1:34 pm
Imaginary frequency

Last post by freshwind « Tue May 06, 2014 12:31 pm
Replies: 18
by mwchang » Tue Apr 16, 2013 3:38 pm
1

2
18 Replies

19223 Views

Last post by freshwind
Tue May 06, 2014 12:31 pm

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