Using VASP

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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

1592 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

818 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

4533 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

6826 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

1426 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

1902 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

3285 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

1152 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

2431 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

933 Views

Last post by admin
Tue Oct 30, 2012 4:37 pm
Calculation of U (DFT+U)

Last post by icall « Tue Oct 30, 2012 12:26 am
Replies: 4
by aarondesk » Tue Jul 18, 2006 8:12 pm

4 Replies

3142 Views

Last post by icall
Tue Oct 30, 2012 12:26 am
Problems with Localizing CeO2 f electrons with HSE06 functional

Last post by alex « Mon Oct 29, 2012 11:58 am
Replies: 5
by askhetan » Tue Oct 23, 2012 7:37 am

5 Replies

3387 Views

Last post by alex
Mon Oct 29, 2012 11:58 am
ISYM=0 vs ISYM=2 for CPU efficiency

Last post by prasenjit « Fri Oct 26, 2012 10:24 pm
Replies: 3
by Eduard » Wed Jun 08, 2011 10:05 pm

3 Replies

2523 Views

Last post by prasenjit
Fri Oct 26, 2012 10:24 pm
What is the meaning of LDAUTYPE=3 ?

Last post by hatdau « Wed Oct 24, 2012 6:07 pm
Replies: 2
by askhetan » Tue Oct 23, 2012 8:04 am

2 Replies

3597 Views

Last post by hatdau
Wed Oct 24, 2012 6:07 pm
how to implement LDA+U modification in VASP for the the SnO2 system ?

Last post by zcapd90 « Wed Oct 24, 2012 1:05 am
Replies: 1
by liulcc » Tue Aug 14, 2012 3:02 am

1 Replies

1494 Views

Last post by zcapd90
Wed Oct 24, 2012 1:05 am
symmetric slab optimization

Last post by kambiz « Tue Oct 23, 2012 6:11 am
Replies: 3
by apple » Mon Oct 15, 2012 11:04 pm

3 Replies

1824 Views

Last post by kambiz
Tue Oct 23, 2012 6:11 am
VASP error when using many atoms in large supercell

Last post by tlchan « Tue Oct 23, 2012 4:25 am
Replies: 1
by vasp_user » Thu Oct 18, 2012 11:10 am

1 Replies

1216 Views

Last post by tlchan
Tue Oct 23, 2012 4:25 am
Monopole & Dipole correction

Last post by tlchan « Tue Oct 23, 2012 4:11 am
Replies: 1
by cyc99 » Thu Oct 11, 2012 2:56 am

1 Replies

1587 Views

Last post by tlchan
Tue Oct 23, 2012 4:11 am
vdW-DF functional and cell optimisation

Last post by kelum « Mon Oct 22, 2012 4:23 pm
Replies: 1
by zhaohui » Mon Oct 22, 2012 12:13 pm

1 Replies

1026 Views

Last post by kelum
Mon Oct 22, 2012 4:23 pm
same calculations, different results

Last post by nany « Wed Oct 17, 2012 2:02 pm
Replies: 9
by nany » Tue Aug 14, 2012 5:38 pm

9 Replies

3288 Views

Last post by nany
Wed Oct 17, 2012 2:02 pm

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