Using VASP

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Tutorial VASP. Difference in energy

Last post by autieri « Fri May 13, 2011 12:49 pm
Replies: 3
by autieri » Wed Apr 06, 2011 2:34 pm

3 Replies

1571 Views

Last post by autieri
Fri May 13, 2011 12:49 pm
Wrong ordering of band energies in EIGENVAL file

Last post by superyoyo « Thu May 12, 2011 8:52 am
Replies: 2
by magnon963 » Tue May 03, 2011 2:25 pm

2 Replies

1643 Views

Last post by superyoyo
Thu May 12, 2011 8:52 am
CONTCAR

Last post by admin « Wed May 11, 2011 6:00 pm
Replies: 2
by Dr Vitaly V. G. Chaban » Fri Apr 29, 2011 4:46 pm

2 Replies

1613 Views

Last post by admin
Wed May 11, 2011 6:00 pm
Energy CUT OFF chnaged but free energy same

Last post by alex « Thu May 05, 2011 5:59 pm
Replies: 1
by s9811016 » Thu May 05, 2011 11:16 am

1 Replies

1538 Views

Last post by alex
Thu May 05, 2011 5:59 pm
Chemical Potential

Last post by hat343 « Tue May 03, 2011 5:54 am
Replies: 5
by hat343 » Fri Jan 14, 2011 11:16 am

5 Replies

3022 Views

Last post by hat343
Tue May 03, 2011 5:54 am
Calculating COOP (crystal orbital overlap population) within VASP

Last post by ambiguousphoton « Mon May 02, 2011 9:27 pm
Replies: 8
by mukul » Mon Jan 11, 2010 12:38 am

8 Replies

10098 Views

Last post by ambiguousphoton
Mon May 02, 2011 9:27 pm
Using VASP to calculate the density of state for fcc Ge.

Last post by duantianli « Sat Apr 30, 2011 2:34 am
Replies: 2
by duantianli » Fri Apr 29, 2011 3:40 am

2 Replies

3316 Views

Last post by duantianli
Sat Apr 30, 2011 2:34 am
Errors with core level shift calculation in vasp 5.2.2

Last post by victory2401 « Thu Apr 28, 2011 9:06 am
Replies: 2
by victory2401 » Tue Aug 17, 2010 8:32 am

2 Replies

3414 Views

Last post by victory2401
Thu Apr 28, 2011 9:06 am
Convergence of electronic calculation

Last post by sketrat « Thu Apr 28, 2011 2:04 am
Replies: 2
by tssunrise » Tue Apr 26, 2011 12:23 am

2 Replies

3361 Views

Last post by sketrat
Thu Apr 28, 2011 2:04 am
different magnetic moments of first and final states in NEB

Last post by kambiz « Thu Apr 21, 2011 11:41 am
Replies: 2
by kambiz » Thu Apr 21, 2011 12:06 am

2 Replies

1453 Views

Last post by kambiz
Thu Apr 21, 2011 11:41 am
WARING:Sub-Space-Matrix is not hermitian

Last post by dhfphysics « Tue Apr 19, 2011 7:07 pm
Replies: 1
by dyc_2008 » Tue Apr 05, 2011 10:46 am

1 Replies

1326 Views

Last post by dhfphysics
Tue Apr 19, 2011 7:07 pm
How to know about vibrational modes

Last post by kambiz « Tue Apr 19, 2011 1:20 am
Replies: 3
by kambiz » Fri Apr 15, 2011 1:42 am

3 Replies

1652 Views

Last post by kambiz
Tue Apr 19, 2011 1:20 am
Error in calculation

Last post by kambiz « Fri Apr 15, 2011 1:28 am
Replies: 1
by xskong » Thu Apr 14, 2011 5:37 am

1 Replies

3847 Views

Last post by kambiz
Fri Apr 15, 2011 1:28 am
Convergence problem in NEB calculation

Last post by kambiz « Fri Apr 15, 2011 1:25 am
Replies: 4
by chengz » Wed Apr 13, 2011 7:21 pm

4 Replies

2297 Views

Last post by kambiz
Fri Apr 15, 2011 1:25 am
how to estimate the pressure deviation from LDA overbinding

Last post by lqzhang « Wed Apr 13, 2011 9:46 pm
Replies: 1
by lqzhang » Fri Apr 08, 2011 1:31 am

1 Replies

1233 Views

Last post by lqzhang
Wed Apr 13, 2011 9:46 pm
Biaxial Strain

Last post by metosa « Tue Apr 12, 2011 1:23 pm
Replies: 1
by lexa » Mon Apr 11, 2011 4:06 pm

1 Replies

1478 Views

Last post by metosa
Tue Apr 12, 2011 1:23 pm
HSE06 calculation and band gap of Si

Last post by CStar « Fri Apr 08, 2011 8:48 pm
Replies: 2
by CStar » Fri Apr 08, 2011 12:22 am

2 Replies

5676 Views

Last post by CStar
Fri Apr 08, 2011 8:48 pm
Spurious Electron in the Conduction Band

Last post by sankh « Thu Apr 07, 2011 6:05 am
Replies: 1
by sankh » Wed Apr 06, 2011 8:08 pm

1 Replies

2923 Views

Last post by sankh
Thu Apr 07, 2011 6:05 am
charge on metal ion

Last post by musharaf « Wed Apr 06, 2011 6:02 am
Replies: 2
by musharaf » Tue Mar 29, 2011 8:59 am

2 Replies

3286 Views

Last post by musharaf
Wed Apr 06, 2011 6:02 am
error when using hybrid functionals

Last post by torsb « Tue Apr 05, 2011 3:10 pm
Replies: 2
by Burns » Tue Oct 26, 2010 5:18 am

2 Replies

2558 Views

Last post by torsb
Tue Apr 05, 2011 3:10 pm

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