Using VASP

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Obtain the atomic orbital contribution to HOMO at special k point.

Last post by zhaohs.dft « Mon May 30, 2011 6:52 pm
Replies: 2
by zhaohs.dft » Mon May 30, 2011 12:46 pm

2 Replies

2898 Views

Last post by zhaohs.dft
Mon May 30, 2011 6:52 pm
Spin orbit using initial CHGCAR file from previoulsy converged spin-polarized calculation

Last post by chelman « Mon May 30, 2011 6:13 pm
Replies: 2
by chelman » Thu May 12, 2011 12:47 am

2 Replies

3601 Views

Last post by chelman
Mon May 30, 2011 6:13 pm
Au VdW parameters

Last post by ahromero « Mon May 30, 2011 4:11 pm
Replies: 2
by ahromero » Fri May 13, 2011 4:04 pm

2 Replies

3541 Views

Last post by ahromero
Mon May 30, 2011 4:11 pm
Wannier functions

Last post by yyrwater « Fri May 27, 2011 7:49 am
Replies: 4
by edurgun » Sat Apr 02, 2011 11:11 pm

4 Replies

5259 Views

Last post by yyrwater
Fri May 27, 2011 7:49 am
Elastic moduli for IBRION=8

Last post by admin « Thu May 26, 2011 4:59 pm
Replies: 1
by nkxirainbow » Fri May 20, 2011 6:18 am

1 Replies

3258 Views

Last post by admin
Thu May 26, 2011 4:59 pm
Finite temperature

Last post by admin « Thu May 26, 2011 4:52 pm
Replies: 1
by farzaneh » Sat May 21, 2011 11:10 pm

1 Replies

2668 Views

Last post by admin
Thu May 26, 2011 4:52 pm
B3LYP_Calculation_Procedure

Last post by admin « Thu May 26, 2011 4:47 pm
Replies: 1
by kmkumar » Tue May 24, 2011 12:29 pm

1 Replies

2438 Views

Last post by admin
Thu May 26, 2011 4:47 pm
The stress mapping

Last post by admin « Thu May 26, 2011 4:46 pm
Replies: 1
by yjwang » Tue May 24, 2011 11:38 am

1 Replies

2711 Views

Last post by admin
Thu May 26, 2011 4:46 pm
static dielectric constant with vasp 4.6?

Last post by admin « Thu May 26, 2011 4:35 pm
Replies: 1
by abalone » Fri May 13, 2011 1:45 am

1 Replies

2950 Views

Last post by admin
Thu May 26, 2011 4:35 pm
dangling bonds

Last post by admin « Thu May 26, 2011 4:33 pm
Replies: 1
by apple » Sun May 15, 2011 9:13 am

1 Replies

2654 Views

Last post by admin
Thu May 26, 2011 4:33 pm
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

4864 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

7697 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

3646 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

3279 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

6626 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

2999 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

5986 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

3901 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

4639 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

2937 Views

Last post by felixvasp
Tue May 17, 2011 9:59 pm

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