Using VASP

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Structural optimisation of CNT (13,0)

Last post by mikeb86 « Wed Apr 21, 2010 10:12 am
Replies: 3
by mikeb86 » Thu Apr 15, 2010 10:06 am

3 Replies

3488 Views

Last post by mikeb86
Wed Apr 21, 2010 10:12 am
LDA+U, Spin-Orbit Coupling and Orbital Moment

Last post by boris « Tue Apr 20, 2010 5:38 pm
Replies: 6
by boris » Fri Apr 16, 2010 12:55 pm

6 Replies

6881 Views

Last post by boris
Tue Apr 20, 2010 5:38 pm
anti-ferromagnetism

Last post by apple « Sat Apr 17, 2010 5:44 pm
Replies: 2
by apple » Sat Apr 17, 2010 2:59 pm

2 Replies

3733 Views

Last post by apple
Sat Apr 17, 2010 5:44 pm
DIPOLE MOMENT for a vacuum molecule

Last post by Eduard « Thu Apr 15, 2010 10:16 am
Replies: 1
by Eduard » Fri Dec 18, 2009 4:12 pm

1 Replies

4378 Views

Last post by Eduard
Thu Apr 15, 2010 10:16 am
H2 dissociation energy

Last post by admin « Thu Apr 15, 2010 9:51 am
Replies: 13
by pavel » Tue Sep 25, 2007 2:45 pm

13 Replies

17736 Views

Last post by admin
Thu Apr 15, 2010 9:51 am
EFIELD unit

Last post by yjwang « Wed Apr 14, 2010 2:26 pm
Replies: 3
by zlch5 » Thu Mar 09, 2006 10:43 pm

3 Replies

6504 Views

Last post by yjwang
Wed Apr 14, 2010 2:26 pm
How can I get "STRUCTURE FACTOR" from MD simulation?

Last post by maryam « Wed Apr 14, 2010 7:41 am
Replies: 2
by maryam » Mon Apr 12, 2010 12:24 pm

2 Replies

3948 Views

Last post by maryam
Wed Apr 14, 2010 7:41 am
How to optimize AMIX_MAG and BMIX_MAG

Last post by JohnnyTsien « Mon Apr 12, 2010 2:48 pm
Replies: 2
by JohnnyTsien » Sun Apr 11, 2010 3:15 am

2 Replies

4021 Views

Last post by JohnnyTsien
Mon Apr 12, 2010 2:48 pm
charge state of defect

Last post by admin « Mon Apr 12, 2010 10:34 am
Replies: 1
by zhu » Mon Apr 12, 2010 9:40 am

1 Replies

3719 Views

Last post by admin
Mon Apr 12, 2010 10:34 am
How many cpus are needed

Last post by panda « Thu Apr 08, 2010 1:51 pm
Replies: 3
by zhuanghl » Sun Apr 04, 2010 6:21 am

3 Replies

3297 Views

Last post by panda
Thu Apr 08, 2010 1:51 pm
How to get metal oxide slab converge to specific AFM configuration

Last post by JohnnyTsien « Thu Apr 08, 2010 2:54 am
Replies: 5
by JohnnyTsien » Wed Apr 07, 2010 6:46 am

5 Replies

6085 Views

Last post by JohnnyTsien
Thu Apr 08, 2010 2:54 am
VWN and magnetic systems with PBE

Last post by rgc « Wed Apr 07, 2010 4:06 pm
Replies: 2
by rgc » Wed Apr 07, 2010 2:05 pm

2 Replies

3498 Views

Last post by rgc
Wed Apr 07, 2010 4:06 pm
thermal expansion calculated with VASP

Last post by forsdan « Tue Apr 06, 2010 2:56 pm
Replies: 1
by Danny » Tue Apr 06, 2010 2:23 pm

1 Replies

4101 Views

Last post by forsdan
Tue Apr 06, 2010 2:56 pm
HSE xc error: internal error, the gradient is not orthogonal

Last post by VASP001 « Fri Apr 02, 2010 2:09 pm
Replies: 1
by ynwu » Mon Feb 15, 2010 5:53 am

1 Replies

4976 Views

Last post by VASP001
Fri Apr 02, 2010 2:09 pm
CONTCAR format changed in VASP 5.X?

Last post by Danny « Fri Apr 02, 2010 10:46 am
Replies: 2
by Danny » Fri Apr 02, 2010 9:12 am

2 Replies

2791 Views

Last post by Danny
Fri Apr 02, 2010 10:46 am
How to set smass parameter when doing MD calculation

Last post by fanghz « Fri Apr 02, 2010 8:30 am
Replies: 2
by fanghz » Fri Apr 02, 2010 2:41 am

2 Replies

3645 Views

Last post by fanghz
Fri Apr 02, 2010 8:30 am
Problem in Hybrid function calculation:number of k-points incorrect 14

Last post by superyoyo « Thu Apr 01, 2010 11:47 am
Replies: 2
by limaojlu » Tue Jan 05, 2010 2:03 pm

2 Replies

6093 Views

Last post by superyoyo
Thu Apr 01, 2010 11:47 am
How to restart relaxation of cell shape/volume?; ISTART = 2; "Coefficients changed" error

Last post by boris « Tue Mar 30, 2010 12:35 pm
Replies: 1
by kevin.driver » Mon Mar 29, 2010 8:32 pm

1 Replies

5830 Views

Last post by boris
Tue Mar 30, 2010 12:35 pm
LASPH-tag in VASP 5.2

Last post by Danny « Mon Mar 29, 2010 2:01 pm
Replies: 2
by Danny » Mon Mar 29, 2010 1:32 pm

2 Replies

4543 Views

Last post by Danny
Mon Mar 29, 2010 2:01 pm
DOS

Last post by alex « Sun Mar 28, 2010 11:20 am
Replies: 2
by TAT » Sun Mar 28, 2010 1:29 am

2 Replies

3003 Views

Last post by alex
Sun Mar 28, 2010 11:20 am

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