Using VASP

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Tool to extract intermediate geometries from OUTCAR

Last post by physicalattraction « Wed May 25, 2011 7:21 pm
Replies: 4
by physicalattraction » Mon May 23, 2011 2:42 pm

4 Replies

2748 Views

Last post by physicalattraction
Wed May 25, 2011 7:21 pm
Effective masses

Last post by superyoyo « Wed May 25, 2011 6:21 am
Replies: 3
by lexa » Thu May 19, 2011 7:24 pm

3 Replies

5809 Views

Last post by superyoyo
Wed May 25, 2011 6:21 am
VASP 5.2.11; After commenting USE_ZHEEVX and recompiling VASP- Error EDDDAV: Call to ZHEGV failed

Last post by magnon963 « Tue May 24, 2011 9:31 am
Replies: 2
by magnon963 » Mon May 23, 2011 3:54 pm

2 Replies

2134 Views

Last post by magnon963
Tue May 24, 2011 9:31 am
Positive cohesive energy for a well test geometry

Last post by magnon963 « Tue May 24, 2011 9:18 am
Replies: 3
by magnon963 » Mon May 23, 2011 4:11 pm

3 Replies

1636 Views

Last post by magnon963
Tue May 24, 2011 9:18 am
PBE paw used in PBE calculation of PdO

Last post by swen « Mon May 23, 2011 1:38 pm
Replies: 8
by swen » Fri May 13, 2011 2:50 pm

8 Replies

3619 Views

Last post by swen
Mon May 23, 2011 1:38 pm
dipole correction

Last post by apple « Mon May 23, 2011 1:54 am
Replies: 2
by apple » Sun May 15, 2011 9:18 am

2 Replies

1649 Views

Last post by apple
Mon May 23, 2011 1:54 am
convergence test

Last post by apple « Mon May 23, 2011 1:41 am
Replies: 4
by apple » Wed Apr 27, 2011 3:15 pm

4 Replies

3968 Views

Last post by apple
Mon May 23, 2011 1:41 am
crystal symmetry

Last post by apple « Mon May 23, 2011 1:07 am
Replies: 2
by apple » Tue May 17, 2011 9:10 pm

2 Replies

2346 Views

Last post by apple
Mon May 23, 2011 1:07 am
Electrostatic potential

Last post by nickkhun23 « Thu May 19, 2011 12:28 pm
Replies: 4
by corbin » Mon May 16, 2011 4:18 pm

4 Replies

2677 Views

Last post by nickkhun23
Thu May 19, 2011 12:28 pm
Getting Bandgap from DOS calculated by GW method

Last post by felixvasp « Tue May 17, 2011 9:59 pm
Replies: 1
by felixvasp » Mon May 16, 2011 9:16 am

1 Replies

1653 Views

Last post by felixvasp
Tue May 17, 2011 9:59 pm
Bandstructure using GW correction

Last post by rashmi « Tue May 17, 2011 10:26 am
Replies: 1
by rashmi » Mon May 16, 2011 3:34 pm

1 Replies

1368 Views

Last post by rashmi
Tue May 17, 2011 10:26 am
DOS of CeO2

Last post by alex « Mon May 16, 2011 4:34 pm
Replies: 3
by swen » Fri May 13, 2011 3:20 pm

3 Replies

2635 Views

Last post by alex
Mon May 16, 2011 4:34 pm
too many layers

Last post by apple « Fri May 13, 2011 7:29 pm
Replies: 2
by apple » Thu Apr 28, 2011 4:26 pm

2 Replies

1100 Views

Last post by apple
Fri May 13, 2011 7:29 pm
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

1685 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

1774 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

1730 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

1681 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

3247 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

10467 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

3411 Views

Last post by duantianli
Sat Apr 30, 2011 2:34 am

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