Using VASP

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convergence problem

Last post by apple « Tue Jul 03, 2012 6:59 pm
Replies: 2
by apple » Sun Jul 01, 2012 4:42 am

2 Replies

4668 Views

Last post by apple
Tue Jul 03, 2012 6:59 pm
LOPTICS and ALGO=CHI for metals

Last post by Vahid Askarpour « Mon Jul 02, 2012 2:44 pm
Replies: 1
by Vahid Askarpour » Wed Jun 13, 2012 2:27 pm

1 Replies

3149 Views

Last post by Vahid Askarpour
Mon Jul 02, 2012 2:44 pm
CHGCAR

Last post by apple « Sun Jul 01, 2012 4:35 am
Replies: 3
by apple » Tue Jun 05, 2012 6:10 am

3 Replies

4907 Views

Last post by apple
Sun Jul 01, 2012 4:35 am
Why DFT can calculate states above fermi level?

Last post by Neutrino « Fri Jun 29, 2012 10:55 pm
Replies: 4
by JohnnyTsien » Fri Apr 06, 2012 9:43 pm

4 Replies

7110 Views

Last post by Neutrino
Fri Jun 29, 2012 10:55 pm
Partial Charge density

Last post by poorvasingh « Fri Jun 29, 2012 9:35 am
Replies: 2
by poorvasingh » Thu Jun 28, 2012 1:29 pm

2 Replies

3904 Views

Last post by poorvasingh
Fri Jun 29, 2012 9:35 am
relaxation with external electric field

Last post by admin « Tue Jun 26, 2012 10:55 am
Replies: 2
by Li Huang » Mon Mar 19, 2012 9:58 pm

2 Replies

3849 Views

Last post by admin
Tue Jun 26, 2012 10:55 am
LOPTICS in hexagonal system & CSHIFT problem

Last post by hatdau « Mon Jun 25, 2012 10:57 pm
Replies: 2
by hatdau » Wed Jun 20, 2012 11:10 pm

2 Replies

3268 Views

Last post by hatdau
Mon Jun 25, 2012 10:57 pm
effect of ISMEAR on the Fermi level during the calculation

Last post by kambiz « Mon Jun 25, 2012 3:39 am
Replies: 2
by Gu Chenjie » Sun Jun 10, 2012 4:39 am

2 Replies

3565 Views

Last post by kambiz
Mon Jun 25, 2012 3:39 am
NEB distances in the MEP

Last post by kambiz « Mon Jun 25, 2012 3:37 am
Replies: 1
by var » Tue Jun 19, 2012 7:21 pm

1 Replies

2562 Views

Last post by kambiz
Mon Jun 25, 2012 3:37 am
GW band structure

Last post by admin « Fri Jun 22, 2012 2:26 pm
Replies: 1
by piquini » Thu Jun 21, 2012 7:20 pm

1 Replies

3052 Views

Last post by admin
Fri Jun 22, 2012 2:26 pm
How to Generate Hydrogen with smaller Valence number

Last post by tlchan « Wed Jun 20, 2012 4:19 am
Replies: 1
by b_lack » Tue Jun 05, 2012 5:11 am

1 Replies

2453 Views

Last post by tlchan
Wed Jun 20, 2012 4:19 am
non-relativistically generated PAW

Last post by admin « Tue Jun 19, 2012 2:30 pm
Replies: 1
by byhill » Sat Jun 16, 2012 8:21 pm

1 Replies

2503 Views

Last post by admin
Tue Jun 19, 2012 2:30 pm
geometric optimization problem

Last post by admin « Tue Jun 19, 2012 1:46 pm
Replies: 1
by luke419 » Mon Jun 18, 2012 4:39 am

1 Replies

3204 Views

Last post by admin
Tue Jun 19, 2012 1:46 pm
WARNING: Sub-Space-Matrix is not hermitian in DAV in VASP 5.2

Last post by admin « Mon Jun 18, 2012 1:43 pm
Replies: 1
by SchrodingersCat » Mon Jun 18, 2012 5:13 am

1 Replies

3448 Views

Last post by admin
Mon Jun 18, 2012 1:43 pm
No of Ionic steps for Frequency Calculation

Last post by camilo « Fri Jun 08, 2012 1:56 am
Replies: 10
by kambiz » Sat Mar 12, 2011 2:36 am

10 Replies

8847 Views

Last post by camilo
Fri Jun 08, 2012 1:56 am
GW and lines in k-space for bandstructure?

Last post by hess8 « Fri Jun 08, 2012 1:43 am
Replies: 2
by hess8 » Thu May 24, 2012 11:46 pm

2 Replies

3289 Views

Last post by hess8
Fri Jun 08, 2012 1:43 am
Deformations in different directions

Last post by Neutrino « Tue Jun 05, 2012 11:41 pm
Replies: 1
by Neutrino » Sat Jun 02, 2012 3:26 am

1 Replies

3422 Views

Last post by Neutrino
Tue Jun 05, 2012 11:41 pm
VCA in Vasp

Last post by admin « Mon Jun 04, 2012 9:56 am
Replies: 1
by ahromero » Mon Jun 04, 2012 9:08 am

1 Replies

3703 Views

Last post by admin
Mon Jun 04, 2012 9:56 am
electronic minimisation not converged

Last post by Neutrino « Sat Jun 02, 2012 3:19 am
Replies: 2
by vasp_user » Sun May 20, 2012 2:38 am

2 Replies

4169 Views

Last post by Neutrino
Sat Jun 02, 2012 3:19 am
DOS calculations on gas phase benzene

Last post by Danny « Fri Jun 01, 2012 5:35 pm
Replies: 6
by camilo » Thu May 24, 2012 3:45 am

6 Replies

6554 Views

Last post by Danny
Fri Jun 01, 2012 5:35 pm

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