Using VASP

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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

4689 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

4579 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

7950 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

4468 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

5259 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

6076 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

3840 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

4757 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

7457 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

7115 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

6105 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

4054 Views

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

Last post by forsdan « Sun Mar 28, 2010 8:32 am
Replies: 1
by ntuxi » Sun Mar 28, 2010 7:23 am

1 Replies

3604 Views

Last post by forsdan
Sun Mar 28, 2010 8:32 am
Bench.Hg and Benchmark results VASP

Last post by admin « Thu Mar 25, 2010 11:30 am
Replies: 10
by dnumb » Thu Feb 18, 2010 2:37 pm

10 Replies

10194 Views

Last post by admin
Thu Mar 25, 2010 11:30 am
Problem Obtaining Phonons with VASP 5.2

Last post by admin « Wed Mar 24, 2010 10:02 am
Replies: 1
by tyson » Fri Mar 19, 2010 1:23 pm

1 Replies

4227 Views

Last post by admin
Wed Mar 24, 2010 10:02 am
DOSCAR and Projected DOS

Last post by admin « Mon Mar 22, 2010 3:59 pm
Replies: 1
by tommy91779 » Wed Mar 17, 2010 8:40 pm

1 Replies

5256 Views

Last post by admin
Mon Mar 22, 2010 3:59 pm
Fermi energy in band calculation

Last post by admin « Mon Mar 22, 2010 3:53 pm
Replies: 1
by hfruchtl » Wed Mar 17, 2010 12:35 am

1 Replies

4185 Views

Last post by admin
Mon Mar 22, 2010 3:53 pm
NEB calculation (2nd thread)

Last post by ccccc « Mon Mar 22, 2010 2:36 pm
Replies: 10
by ccccc » Mon Mar 08, 2010 9:56 am

10 Replies

11735 Views

Last post by ccccc
Mon Mar 22, 2010 2:36 pm
fremi energy, band gap

Last post by coulomb « Sat Mar 20, 2010 12:14 pm
Replies: 7
by yilmaz » Mon Nov 21, 2005 3:35 am

7 Replies

17499 Views

Last post by coulomb
Sat Mar 20, 2010 12:14 pm
Constraining the direction of magnetic moments

Last post by caokun « Fri Mar 19, 2010 9:59 am
Replies: 2
by caokun » Thu Mar 18, 2010 4:25 pm

2 Replies

4976 Views

Last post by caokun
Fri Mar 19, 2010 9:59 am

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