Using VASP

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Differentiate between H+ and H

Last post by alex « Tue Jan 07, 2014 10:55 am
Replies: 1
by Fauzee » Tue Jan 07, 2014 7:41 am

1 Replies

1881 Views

Last post by alex
Tue Jan 07, 2014 10:55 am
spin-orbit coupling of Bi2Te3

Last post by mickeyshaughnessy « Tue Jan 07, 2014 12:27 am
Replies: 3
by bioggg » Fri Dec 27, 2013 4:30 pm

3 Replies

3780 Views

Last post by mickeyshaughnessy
Tue Jan 07, 2014 12:27 am
Where is my HOMO?

Last post by WolverBean « Tue Jan 07, 2014 12:17 am
Replies: 2
by kmkumar » Thu Jan 02, 2014 5:36 pm

2 Replies

3464 Views

Last post by WolverBean
Tue Jan 07, 2014 12:17 am
Correct relaxation steps for (anti)ferromagnetism materials

Last post by Yue-Wen Fang « Mon Jan 06, 2014 8:20 am
Replies: 2
by Yue-Wen Fang » Tue Dec 31, 2013 10:42 am

2 Replies

5624 Views

Last post by Yue-Wen Fang
Mon Jan 06, 2014 8:20 am
Hybrid functionals, recommended practice for defects calculations

Last post by WolverBean « Sun Jan 05, 2014 7:19 pm
Replies: 2
by Neutrino » Wed Aug 28, 2013 5:26 pm

2 Replies

3279 Views

Last post by WolverBean
Sun Jan 05, 2014 7:19 pm
LSDA+U for Hydrogen addition

Last post by WolverBean « Sun Jan 05, 2014 6:39 pm
Replies: 1
by ccccc » Mon Dec 16, 2013 3:40 pm

1 Replies

2483 Views

Last post by WolverBean
Sun Jan 05, 2014 6:39 pm
Convergence issues in spinpolarized calculations of adsorbates on TM surfaces

Last post by WolverBean « Sun Jan 05, 2014 6:17 pm
Replies: 1
by kolb_surfcat » Thu Dec 19, 2013 11:22 am

1 Replies

3419 Views

Last post by WolverBean
Sun Jan 05, 2014 6:17 pm
how to I start a job that does not finish 1 ionic step due to size

Last post by admin « Fri Jan 03, 2014 1:16 pm
Replies: 1
by browningcitori » Mon Dec 30, 2013 4:00 pm

1 Replies

2030 Views

Last post by admin
Fri Jan 03, 2014 1:16 pm
no initial positions read in

Last post by admin « Thu Jan 02, 2014 1:05 pm
Replies: 9
by linglin » Wed Apr 09, 2008 1:40 am

9 Replies

11772 Views

Last post by admin
Thu Jan 02, 2014 1:05 pm
How to set kpoints file in simulation of surfaces.

Last post by sanghongqian « Tue Dec 31, 2013 3:20 pm
Replies: 1
by shyam » Tue Dec 24, 2013 3:56 pm

1 Replies

2075 Views

Last post by sanghongqian
Tue Dec 31, 2013 3:20 pm
Spin and magnetic for the

Last post by mwchang « Thu Dec 26, 2013 1:14 pm
Replies: 1
by mwchang » Thu Dec 26, 2013 11:09 am

1 Replies

2531 Views

Last post by mwchang
Thu Dec 26, 2013 1:14 pm
negative frequency-dependent imaginary dielectric constant in GW calculation

Last post by kamalch « Tue Dec 24, 2013 2:42 pm
Replies: 1
by nanofish » Wed Nov 10, 2010 3:26 pm

1 Replies

3107 Views

Last post by kamalch
Tue Dec 24, 2013 2:42 pm
Cr2O3 in pure state

Last post by TarekHammad « Sun Dec 22, 2013 3:42 pm
Replies: 3
by superyoyo » Mon Nov 29, 2010 5:29 am

3 Replies

4617 Views

Last post by TarekHammad
Sun Dec 22, 2013 3:42 pm
modified becke-johnson mBJ

Last post by wyxsdu « Tue Dec 17, 2013 11:30 am
Replies: 5
by user224 » Sat Aug 10, 2013 8:05 pm

5 Replies

4415 Views

Last post by wyxsdu
Tue Dec 17, 2013 11:30 am
calculate the dipole moment of a slab

Last post by dhfphysics « Tue Dec 17, 2013 2:48 am
Replies: 1
by hanhanfudan » Tue Oct 16, 2012 6:33 am

1 Replies

8119 Views

Last post by dhfphysics
Tue Dec 17, 2013 2:48 am
Simulated STM images with vasp

Last post by kambiz « Mon Dec 16, 2013 3:28 am
Replies: 2
by shyam » Thu Sep 05, 2013 12:41 pm

2 Replies

2977 Views

Last post by kambiz
Mon Dec 16, 2013 3:28 am
Which PAW for Hartree-Fock calculations?

Last post by eariel « Thu Dec 12, 2013 12:42 pm
Replies: 1
by ahyla » Wed Dec 11, 2013 9:50 pm

1 Replies

2553 Views

Last post by eariel
Thu Dec 12, 2013 12:42 pm
Relaxation of ions with EFIELD_PEAD

Last post by eariel « Tue Dec 10, 2013 12:11 pm
Replies: 1
by jq » Fri Apr 06, 2012 5:59 am

1 Replies

4503 Views

Last post by eariel
Tue Dec 10, 2013 12:11 pm
van der waal force

Last post by yundong « Tue Dec 10, 2013 9:37 am
Replies: 1
by yundong » Mon Nov 04, 2013 10:37 am

1 Replies

2158 Views

Last post by yundong
Tue Dec 10, 2013 9:37 am
noncollinear spin density

Last post by admin « Mon Dec 09, 2013 2:52 pm
Replies: 1
by ntuxi » Fri Nov 29, 2013 10:48 am

1 Replies

2620 Views

Last post by admin
Mon Dec 09, 2013 2:52 pm

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