Using VASP

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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

4568 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

3842 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

3766 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

3835 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

6817 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

6931 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

5215 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

3665 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

4193 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

5813 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

3933 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

10211 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

6026 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

5603 Views

Last post by admin
Wed Feb 18, 2009 1:27 pm
Band structure for adsorbates on a slab

Last post by yuxiao_zihan « Wed Feb 18, 2009 12:16 pm
Replies: 3
by pop6orn » Mon Aug 11, 2008 3:49 am

3 Replies

5315 Views

Last post by yuxiao_zihan
Wed Feb 18, 2009 12:16 pm
Ferromagnetic and Antiferromagnetic calculations

Last post by forsdan « Wed Feb 18, 2009 6:30 am
Replies: 1
by goja25 » Tue Feb 17, 2009 3:19 pm

1 Replies

6805 Views

Last post by forsdan
Wed Feb 18, 2009 6:30 am
values in LOCPOT file

Last post by yuxiao_zihan « Tue Feb 17, 2009 2:38 pm
Replies: 3
by rgc » Mon Feb 16, 2009 3:26 pm

3 Replies

7150 Views

Last post by yuxiao_zihan
Tue Feb 17, 2009 2:38 pm
About data in PARCHG file

Last post by admin « Tue Feb 17, 2009 12:24 pm
Replies: 1
by opvu » Tue Feb 17, 2009 6:54 am

1 Replies

4526 Views

Last post by admin
Tue Feb 17, 2009 12:24 pm
Electron configuration in PBE POTCAR

Last post by admin « Tue Feb 17, 2009 11:00 am
Replies: 1
by hatdau » Wed Feb 11, 2009 2:52 pm

1 Replies

4250 Views

Last post by admin
Tue Feb 17, 2009 11:00 am
optical property calculation

Last post by adebayo « Tue Feb 17, 2009 9:50 am
Replies: 3
by asaaravindh » Mon Dec 10, 2007 8:40 am

3 Replies

5870 Views

Last post by adebayo
Tue Feb 17, 2009 9:50 am

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