Using VASP

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Newbie question: calculated bandgap of Si is not correct

Last post by qql_2011 « Sun Jun 05, 2011 4:53 am
Replies: 2
by qql_2011 » Sat Jun 04, 2011 2:16 pm

2 Replies

1604 Views

Last post by qql_2011
Sun Jun 05, 2011 4:53 am
Manganese in AFM fcc configuration

Last post by forsdan « Sat Jun 04, 2011 11:39 am
Replies: 3
by giacomo giorgi » Fri Jun 03, 2011 12:42 pm

3 Replies

2260 Views

Last post by forsdan
Sat Jun 04, 2011 11:39 am
B3LYP Calculations

Last post by emily.t « Thu Jun 02, 2011 8:55 pm
Replies: 9
by Mahlaga » Mon Jul 20, 2009 9:33 am

9 Replies

8439 Views

Last post by emily.t
Thu Jun 02, 2011 8:55 pm
magnetization from Self consisent and from non self consistent calculation

Last post by admin « Tue May 31, 2011 7:05 pm
Replies: 1
by giacomo giorgi » Mon May 30, 2011 2:37 pm

1 Replies

1180 Views

Last post by admin
Tue May 31, 2011 7:05 pm
How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?

Last post by kambiz « Tue May 31, 2011 9:51 am
Replies: 1
by tssunrise » Fri May 27, 2011 4:59 am

1 Replies

1301 Views

Last post by kambiz
Tue May 31, 2011 9:51 am
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

1401 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

2038 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

1990 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

3372 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

1986 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

1379 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

1131 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

1444 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

1721 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

1407 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

2706 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

5753 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

2098 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

1595 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

3548 Views

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

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