Using VASP

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Calculation of hopping integrals?

Last post by maartendft « Thu May 03, 2012 6:41 am
Replies: 2
by maartendft » Thu Apr 12, 2012 2:13 am

2 Replies

3017 Views

Last post by maartendft
Thu May 03, 2012 6:41 am
OSZICAR energy details (not MD)

Last post by kambiz « Tue May 01, 2012 3:22 am
Replies: 1
by protonic » Mon Apr 30, 2012 3:04 pm

1 Replies

2070 Views

Last post by kambiz
Tue May 01, 2012 3:22 am
about external pressure

Last post by guo,huaihong « Sat Apr 28, 2012 4:00 am
Replies: 3
by wjfriend » Thu Feb 16, 2012 10:23 am

3 Replies

5564 Views

Last post by guo,huaihong
Sat Apr 28, 2012 4:00 am
unit of velocity in CONTCAR file in direct coordinate

Last post by admin « Thu Apr 26, 2012 10:58 am
Replies: 1
by halinh » Wed Apr 25, 2012 11:53 am

1 Replies

1855 Views

Last post by admin
Thu Apr 26, 2012 10:58 am
How can I check my KPOINTS

Last post by Leny « Tue Apr 24, 2012 4:45 pm
Replies: 2
by Leny » Sat Apr 21, 2012 3:02 am

2 Replies

3619 Views

Last post by Leny
Tue Apr 24, 2012 4:45 pm
OUTCAR in NEB

Last post by admin « Tue Apr 24, 2012 2:19 pm
Replies: 3
by Leny » Sun Mar 25, 2012 6:58 pm

3 Replies

2528 Views

Last post by admin
Tue Apr 24, 2012 2:19 pm
insufficient virtual memory in the preparatory DFT of G0W0 calculation

Last post by admin « Tue Apr 24, 2012 2:18 pm
Replies: 1
by njuxyh » Tue Apr 10, 2012 7:45 am

1 Replies

2718 Views

Last post by admin
Tue Apr 24, 2012 2:18 pm
Optimisation

Last post by admin « Tue Apr 24, 2012 2:17 pm
Replies: 1
by kugan75 » Fri Apr 13, 2012 1:19 pm

1 Replies

2808 Views

Last post by admin
Tue Apr 24, 2012 2:17 pm
Different Valence in Hydrogen

Last post by apple « Mon Apr 23, 2012 6:31 pm
Replies: 3
by b_lack » Tue Apr 17, 2012 11:00 am

3 Replies

3083 Views

Last post by apple
Mon Apr 23, 2012 6:31 pm
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

2255 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

2825 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

1947 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

5857 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

3099 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

2319 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

4340 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

2898 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

1943 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

3009 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

4642 Views

Last post by grybos
Wed Apr 04, 2012 11:33 am

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