Using VASP

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magnetic impurity in ZnO non-convergence problem

Last post by okuno « Fri Apr 20, 2012 2:22 am
Replies: 2
by okuno » Wed Apr 18, 2012 2:35 am

2 Replies

1369 Views

Last post by okuno
Fri Apr 20, 2012 2:22 am
NPAR error

Last post by alex « Thu Apr 19, 2012 10:15 am
Replies: 2
by zhigangmei » Wed Apr 18, 2012 10:36 pm

2 Replies

1831 Views

Last post by alex
Thu Apr 19, 2012 10:15 am
Disagreement between total energy and stress tensor in distorted unit cell

Last post by admin « Tue Apr 17, 2012 2:05 pm
Replies: 1
by hipertrofia » Fri Apr 13, 2012 10:34 pm

1 Replies

1088 Views

Last post by admin
Tue Apr 17, 2012 2:05 pm
total charge density (valence + ion)

Last post by tlchan « Sat Apr 14, 2012 7:10 am
Replies: 3
by dhfphysics » Sun Apr 08, 2012 8:07 pm

3 Replies

4309 Views

Last post by tlchan
Sat Apr 14, 2012 7:10 am
bonding, non-bonding, antibonding orbitals

Last post by giacomo giorgi « Thu Apr 12, 2012 4:25 am
Replies: 2
by giacomo giorgi » Mon Apr 04, 2011 8:28 am

2 Replies

2132 Views

Last post by giacomo giorgi
Thu Apr 12, 2012 4:25 am
Help with NEB

Last post by Leny « Sun Apr 08, 2012 6:49 pm
Replies: 2
by Leny » Sun Mar 25, 2012 6:00 pm

2 Replies

1414 Views

Last post by Leny
Sun Apr 08, 2012 6:49 pm
H+ in vasp

Last post by esantos « Sun Apr 08, 2012 2:14 am
Replies: 6
by esantos » Thu Mar 29, 2012 10:58 pm

6 Replies

2646 Views

Last post by esantos
Sun Apr 08, 2012 2:14 am
Average electrostatic potential in PBE and HSE06

Last post by davionknight « Sat Apr 07, 2012 9:40 pm
Replies: 1
by davionknight » Sat Apr 07, 2012 4:39 am

1 Replies

2016 Views

Last post by davionknight
Sat Apr 07, 2012 9:40 pm
GLLB potential in vasp?

Last post by admin « Thu Apr 05, 2012 3:02 pm
Replies: 1
by jber » Wed Apr 04, 2012 3:19 pm

1 Replies

1202 Views

Last post by admin
Thu Apr 05, 2012 3:02 pm
convergence problem with isolated Ti atom

Last post by rpf « Thu Apr 05, 2012 1:32 pm
Replies: 3
by linpo » Wed Feb 20, 2008 5:53 pm

3 Replies

1878 Views

Last post by rpf
Thu Apr 05, 2012 1:32 pm
Band decomposed chargedensity for Spinpolarized calculation (magnetic system)

Last post by grybos « Wed Apr 04, 2012 11:33 am
Replies: 1
by giacomo giorgi » Wed Jun 01, 2011 12:36 pm

1 Replies

3799 Views

Last post by grybos
Wed Apr 04, 2012 11:33 am
How can I get the value of band gap.

Last post by tlchan « Wed Apr 04, 2012 5:29 am
Replies: 2
by Lee » Sun Apr 01, 2012 6:09 pm

2 Replies

2216 Views

Last post by tlchan
Wed Apr 04, 2012 5:29 am
VASP crashes when I use bigger atoms in POTCAR

Last post by tlchan « Wed Apr 04, 2012 5:25 am
Replies: 2
by vasp_user » Tue Apr 03, 2012 5:27 am

2 Replies

1139 Views

Last post by tlchan
Wed Apr 04, 2012 5:25 am
coverage determination

Last post by tlchan « Wed Apr 04, 2012 5:06 am
Replies: 1
by apple » Sun Mar 25, 2012 4:53 am

1 Replies

969 Views

Last post by tlchan
Wed Apr 04, 2012 5:06 am
ISIF=8 : relaxation of the ions, of the volume but not of the cell shape.

Last post by lzhang09 « Tue Apr 03, 2012 9:49 pm
Replies: 1
by jp » Fri Jul 08, 2011 1:15 pm

1 Replies

2505 Views

Last post by lzhang09
Tue Apr 03, 2012 9:49 pm
VASP calculation while maintaining the ratio of the lattice constants

Last post by admin « Tue Apr 03, 2012 12:33 pm
Replies: 1
by arkulkarni245 » Mon Mar 26, 2012 6:34 am

1 Replies

1072 Views

Last post by admin
Tue Apr 03, 2012 12:33 pm
OUTCAR and CONTCAR

Last post by admin « Tue Apr 03, 2012 12:20 pm
Replies: 1
by Leny » Tue Mar 27, 2012 4:18 pm

1 Replies

1121 Views

Last post by admin
Tue Apr 03, 2012 12:20 pm
Calculating zero-field splitting within VASP

Last post by admin « Tue Apr 03, 2012 12:11 pm
Replies: 1
by ltrgordon » Mon Apr 02, 2012 9:15 pm

1 Replies

1567 Views

Last post by admin
Tue Apr 03, 2012 12:11 pm
HSE06 calculation - improving the convergence

Last post by Lee « Sun Apr 01, 2012 9:47 am
Replies: 3
by giacomo giorgi » Wed Nov 16, 2011 12:06 pm

3 Replies

2111 Views

Last post by Lee
Sun Apr 01, 2012 9:47 am
Rerun NEB calculation

Last post by Leny « Fri Mar 30, 2012 3:21 am
Replies: 6
by Leny » Tue Mar 27, 2012 3:43 pm

6 Replies

2269 Views

Last post by Leny
Fri Mar 30, 2012 3:21 am

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