Using VASP

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Constant temp MD

Last post by vasp « Mon Mar 16, 2009 2:05 am
Replies: 2
by vasp » Mon Mar 09, 2009 5:12 pm

2 Replies

4626 Views

Last post by vasp
Mon Mar 16, 2009 2:05 am
Fixed spin moment of each atom

Last post by admin « Tue Mar 10, 2009 1:25 pm
Replies: 1
by chamn » Sat Feb 21, 2009 3:03 am

1 Replies

5073 Views

Last post by admin
Tue Mar 10, 2009 1:25 pm
MD run

Last post by admin « Tue Mar 10, 2009 1:19 pm
Replies: 1
by TAT » Sun Feb 22, 2009 2:59 am

1 Replies

3861 Views

Last post by admin
Tue Mar 10, 2009 1:19 pm
MD(molecular dynamics

Last post by admin « Tue Mar 10, 2009 1:12 pm
Replies: 1
by ssaicoda » Tue Mar 10, 2009 2:08 am

1 Replies

4682 Views

Last post by admin
Tue Mar 10, 2009 1:12 pm
error in IBZKPT

Last post by admin « Tue Mar 10, 2009 12:33 pm
Replies: 1
by TAT » Tue Mar 10, 2009 3:25 am

1 Replies

8972 Views

Last post by admin
Tue Mar 10, 2009 12:33 pm
How to get force constant matirx?

Last post by xfh00 « Thu Mar 05, 2009 7:44 am
Replies: 2
by xfh00 » Wed Mar 04, 2009 1:41 am

2 Replies

4751 Views

Last post by xfh00
Thu Mar 05, 2009 7:44 am
concerning POSCAR file of organic crystal

Last post by forsdan « Wed Mar 04, 2009 9:47 am
Replies: 1
by kjt0314 » Wed Mar 04, 2009 8:22 am

1 Replies

4377 Views

Last post by forsdan
Wed Mar 04, 2009 9:47 am
Berry phase calculations

Last post by admin « Mon Mar 02, 2009 12:51 pm
Replies: 1
by mf081 » Sat Feb 28, 2009 4:07 pm

1 Replies

3592 Views

Last post by admin
Mon Mar 02, 2009 12:51 pm
Valence electronic strucure screening the core hole

Last post by admin « Mon Mar 02, 2009 12:35 pm
Replies: 1
by Burns » Fri Feb 27, 2009 10:23 am

1 Replies

3505 Views

Last post by admin
Mon Mar 02, 2009 12:35 pm
interaction of one charged and one neutral molecule

Last post by admin « Mon Mar 02, 2009 12:11 pm
Replies: 1
by edurgun » Sun Mar 01, 2009 8:09 pm

1 Replies

3647 Views

Last post by admin
Mon Mar 02, 2009 12:11 pm
bcc structure

Last post by admin « Mon Mar 02, 2009 10:16 am
Replies: 1
by utpalsarkar » Fri Nov 07, 2008 3:17 pm

1 Replies

6381 Views

Last post by admin
Mon Mar 02, 2009 10:16 am
NEB problem: the intermediate points become totally disordered

Last post by admin « Thu Feb 26, 2009 10:12 am
Replies: 4
by Jiaye Li » Tue Feb 24, 2009 1:45 am

4 Replies

6575 Views

Last post by admin
Thu Feb 26, 2009 10:12 am
Calculation and Visualization of the spatial charge density for HOMO

Last post by physicalattraction « Wed Feb 25, 2009 4:23 pm
Replies: 2
by byhill » Mon Feb 23, 2009 10:24 am

2 Replies

4950 Views

Last post by physicalattraction
Wed Feb 25, 2009 4:23 pm
STM image plotting

Last post by admin « Fri Feb 20, 2009 3:31 pm
Replies: 1
by Luniakov » Fri Feb 20, 2009 5:11 am

1 Replies

3454 Views

Last post by admin
Fri Feb 20, 2009 3:31 pm
The number of valence electrons for rare earth in PBE.

Last post by wangfei « Thu Feb 19, 2009 6:01 pm
Replies: 2
by wangfei » Mon Feb 16, 2009 8:13 pm

2 Replies

3972 Views

Last post by wangfei
Thu Feb 19, 2009 6:01 pm
Rare earth

Last post by wangfei « Thu Feb 19, 2009 5:39 pm
Replies: 4
by Kitaura » Fri Jan 02, 2009 6:07 am

4 Replies

5444 Views

Last post by wangfei
Thu Feb 19, 2009 5:39 pm
check on the force convergence during geometric optimization

Last post by Hayley « Thu Feb 19, 2009 4:22 am
Replies: 1
by luke419 » Thu Feb 19, 2009 2:59 am

1 Replies

3641 Views

Last post by Hayley
Thu Feb 19, 2009 4:22 am
Cell volume

Last post by home79 « Thu Feb 19, 2009 3:27 am
Replies: 5
by rghomari » Fri Jul 18, 2008 4:44 am

5 Replies

9596 Views

Last post by home79
Thu Feb 19, 2009 3:27 am
How to start NEB job on quad-core processor

Last post by Jiaye Li « Thu Feb 19, 2009 2:14 am
Replies: 4
by Jiaye Li » Mon Feb 16, 2009 3:40 am

4 Replies

5711 Views

Last post by Jiaye Li
Thu Feb 19, 2009 2:14 am
core level shift calculation

Last post by admin « Wed Feb 18, 2009 1:27 pm
Replies: 3
by yuxiao_zihan » Mon Feb 16, 2009 12:25 pm

3 Replies

5213 Views

Last post by admin
Wed Feb 18, 2009 1:27 pm

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