Using VASP

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convergence of ionic steps when calculating uniaxial stress

Last post by admin « Wed Nov 28, 2012 6:14 pm
Replies: 1
by dengbanvs » Thu Nov 08, 2012 1:35 am

1 Replies

3036 Views

Last post by admin
Wed Nov 28, 2012 6:14 pm
Finer DOS plot of HSE calculation

Last post by dhfphysics « Wed Nov 21, 2012 8:24 am
Replies: 2
by laalitha » Fri Nov 09, 2012 7:15 pm

2 Replies

3096 Views

Last post by dhfphysics
Wed Nov 21, 2012 8:24 am
As on GaSb...

Last post by giacomo giorgi « Tue Nov 20, 2012 3:48 am
Replies: 1
by danith » Sun Nov 18, 2012 3:17 pm

1 Replies

2373 Views

Last post by giacomo giorgi
Tue Nov 20, 2012 3:48 am
centrosymmetric structure and Spontaneous polarization

Last post by jlbettis « Fri Nov 16, 2012 11:57 pm
Replies: 1
by swarnakamal » Fri Nov 16, 2012 9:38 am

1 Replies

2657 Views

Last post by jlbettis
Fri Nov 16, 2012 11:57 pm
LO-TO splitting in vasp 5.2

Last post by yiwang62 « Thu Nov 15, 2012 10:13 pm
Replies: 3
by boris » Mon May 03, 2010 1:09 pm

3 Replies

5044 Views

Last post by yiwang62
Thu Nov 15, 2012 10:13 pm
111 surface of an fcc structure

Last post by maartendft « Wed Nov 14, 2012 3:05 am
Replies: 1
by smanos » Tue Nov 06, 2012 2:08 pm

1 Replies

2396 Views

Last post by maartendft
Wed Nov 14, 2012 3:05 am
energy zero point

Last post by tlchan « Tue Nov 13, 2012 11:03 am
Replies: 2
by w6765579 » Thu Oct 25, 2012 4:38 pm

2 Replies

2514 Views

Last post by tlchan
Tue Nov 13, 2012 11:03 am
Strange total energy results for a graphene with positive and negative charges.

Last post by tlchan « Tue Nov 13, 2012 11:00 am
Replies: 1
by yige » Mon Oct 29, 2012 9:24 am

1 Replies

2976 Views

Last post by tlchan
Tue Nov 13, 2012 11:00 am
Visualizing band decomposed charge density

Last post by tlchan « Tue Nov 13, 2012 10:55 am
Replies: 1
by bhaskarchilukuri » Mon Nov 05, 2012 10:55 pm

1 Replies

2666 Views

Last post by tlchan
Tue Nov 13, 2012 10:55 am
Space group number of the Relaxed structure

Last post by maartendft « Sat Nov 10, 2012 1:29 am
Replies: 3
by swarnakamal » Mon Nov 05, 2012 2:59 pm

3 Replies

3701 Views

Last post by maartendft
Sat Nov 10, 2012 1:29 am
Fermi energy in GW0 calculations

Last post by juhL « Wed Nov 07, 2012 6:00 pm
Replies: 2
by giacomo giorgi » Tue Nov 24, 2009 8:17 am

2 Replies

3106 Views

Last post by juhL
Wed Nov 07, 2012 6:00 pm
Magnetic Calculation

Last post by juhL « Wed Nov 07, 2012 5:35 pm
Replies: 1
by pawan11 » Wed Nov 07, 2012 8:52 am

1 Replies

1936 Views

Last post by juhL
Wed Nov 07, 2012 5:35 pm
Gamma or Monkhorst ?

Last post by juhL « Wed Nov 07, 2012 5:29 pm
Replies: 3
by askhetan » Wed Oct 31, 2012 9:23 am

3 Replies

6546 Views

Last post by juhL
Wed Nov 07, 2012 5:29 pm
Optical properties again

Last post by fme3535 « Tue Nov 06, 2012 6:58 pm
Replies: 11
by lsam » Mon Oct 01, 2007 10:10 am

11 Replies

11152 Views

Last post by fme3535
Tue Nov 06, 2012 6:58 pm
ab initio MD with DFT-D2

Last post by simoneca « Tue Nov 06, 2012 4:59 pm
Replies: 1
by ido » Mon Oct 29, 2012 9:47 am

1 Replies

2611 Views

Last post by simoneca
Tue Nov 06, 2012 4:59 pm
how to combine LDA+U/DFT+U/GGA+U/PBE+U and GW approximation (GWA,GW0)

Last post by dhfphysics « Mon Nov 05, 2012 11:50 pm
Replies: 2
by dhfphysics » Thu Nov 01, 2012 5:30 pm

2 Replies

3481 Views

Last post by dhfphysics
Mon Nov 05, 2012 11:50 pm
No initial positions read in

Last post by magal « Mon Nov 05, 2012 10:35 am
Replies: 3
by captaincook » Fri Nov 02, 2012 4:35 am

3 Replies

5238 Views

Last post by magal
Mon Nov 05, 2012 10:35 am
What wrong?

Last post by askhetan « Mon Nov 05, 2012 7:33 am
Replies: 2
by danith » Wed Oct 31, 2012 6:23 pm

2 Replies

2644 Views

Last post by askhetan
Mon Nov 05, 2012 7:33 am
electronic convergence problem on molecule

Last post by baliuzeger « Thu Nov 01, 2012 3:04 pm
Replies: 3
by baliuzeger » Sat Oct 13, 2012 8:39 am

3 Replies

4299 Views

Last post by baliuzeger
Thu Nov 01, 2012 3:04 pm
MD wall interaction

Last post by admin « Tue Oct 30, 2012 4:37 pm
Replies: 1
by amd » Tue Oct 02, 2012 2:28 pm

1 Replies

2175 Views

Last post by admin
Tue Oct 30, 2012 4:37 pm

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