Using VASP

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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

3988 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

1983 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

4913 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

5247 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

4055 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

5052 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

2539 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

3117 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

2408 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

2564 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

2075 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

5862 Views

Last post by nany
Wed Oct 17, 2012 2:02 pm
Sb on Surface....

Last post by danith « Wed Oct 17, 2012 11:55 am
Replies: 2
by danith » Tue Oct 16, 2012 9:16 am

2 Replies

2398 Views

Last post by danith
Wed Oct 17, 2012 11:55 am
Convergence issues with Ibrion=1 and vasp5.2.12 for multiple systems

Last post by akulkarni34 « Sun Oct 14, 2012 4:01 am
Replies: 4
by akulkarni34 » Wed Oct 10, 2012 4:15 am

4 Replies

3736 Views

Last post by akulkarni34
Sun Oct 14, 2012 4:01 am
can

Last post by felixvasp « Sat Oct 13, 2012 12:05 am

by felixvasp » Sat Oct 13, 2012 12:05 am

0 Replies

1495 Views

Last post by felixvasp
Sat Oct 13, 2012 12:05 am
arbitrary specification of site for local pDOS.

Last post by sondon « Fri Oct 12, 2012 7:08 am
Replies: 3
by rwixom » Mon Sep 11, 2006 7:51 pm

3 Replies

6565 Views

Last post by sondon
Fri Oct 12, 2012 7:08 am
How can I solve band alignment problem ?

Last post by chorawut « Thu Oct 11, 2012 6:50 pm
Replies: 3
by chorawut » Wed Oct 03, 2012 11:38 am

3 Replies

4508 Views

Last post by chorawut
Thu Oct 11, 2012 6:50 pm
DFT+U

Last post by apple « Thu Oct 11, 2012 4:59 pm
Replies: 3
by apple » Fri Oct 05, 2012 12:17 am

3 Replies

3485 Views

Last post by apple
Thu Oct 11, 2012 4:59 pm
Fractional charge

Last post by tlchan « Thu Oct 11, 2012 3:56 am
Replies: 1
by chandrima » Tue Oct 09, 2012 5:33 am

1 Replies

2405 Views

Last post by tlchan
Thu Oct 11, 2012 3:56 am
Interface between wannier90 and vasp

Last post by hipertrofia « Wed Oct 10, 2012 9:44 pm
Replies: 1
by ruthenium » Mon Sep 05, 2011 9:44 am

1 Replies

2657 Views

Last post by hipertrofia
Wed Oct 10, 2012 9:44 pm

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