Using VASP

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convergence problem

Last post by zhu « Thu Jul 16, 2009 10:10 am
Replies: 2
by zhu » Tue Jul 14, 2009 12:37 am

2 Replies

1603 Views

Last post by zhu
Thu Jul 16, 2009 10:10 am
How to fix a space group for a given supercell ?

Last post by centauris « Sat Jul 11, 2009 6:06 pm
Replies: 3
by ypipon » Fri Jun 12, 2009 10:49 am

3 Replies

2961 Views

Last post by centauris
Sat Jul 11, 2009 6:06 pm
SOC

Last post by forsdan « Fri Jul 10, 2009 7:30 pm
Replies: 2
by linglin » Fri Jul 10, 2009 11:01 am

2 Replies

1593 Views

Last post by forsdan
Fri Jul 10, 2009 7:30 pm
constraining in magnetic moments

Last post by eltonjose « Fri Jul 10, 2009 10:13 am
Replies: 4
by eltonjose » Thu Jul 09, 2009 11:44 am

4 Replies

3621 Views

Last post by eltonjose
Fri Jul 10, 2009 10:13 am
about dielectric function

Last post by linglin « Wed Jul 08, 2009 2:18 am
Replies: 7
by linglin » Thu Jun 18, 2009 10:08 am

7 Replies

2665 Views

Last post by linglin
Wed Jul 08, 2009 2:18 am
LDA of formation energy

Last post by forsdan « Tue Jul 07, 2009 8:23 pm
Replies: 1
by sutatch » Tue Jul 07, 2009 3:32 pm

1 Replies

1475 Views

Last post by forsdan
Tue Jul 07, 2009 8:23 pm
symmetry and geometry optimization

Last post by panda « Tue Jul 07, 2009 5:00 am
Replies: 2
by panda » Tue May 26, 2009 9:05 pm

2 Replies

2735 Views

Last post by panda
Tue Jul 07, 2009 5:00 am
Fermi energy in 1D & 3D

Last post by panda « Tue Jul 07, 2009 4:44 am
Replies: 1
by leonardo » Mon Jun 22, 2009 9:32 am

1 Replies

1815 Views

Last post by panda
Tue Jul 07, 2009 4:44 am
Revised PBE potentials

Last post by ran « Tue Jun 30, 2009 3:05 pm
Replies: 1
by Andreas » Wed Jun 17, 2009 3:35 pm

1 Replies

1538 Views

Last post by ran
Tue Jun 30, 2009 3:05 pm
Charged systems - deprotonation energy calculation in zeolites

Last post by lux « Thu Jun 25, 2009 9:21 am
Replies: 1
by lux » Wed Jun 17, 2009 1:00 pm

1 Replies

3480 Views

Last post by lux
Thu Jun 25, 2009 9:21 am
Calculating vibrational frequencies of a charged defect

Last post by alex « Fri Jun 19, 2009 12:29 pm
Replies: 1
by John Buckeridge » Thu Jun 18, 2009 10:24 am

1 Replies

1719 Views

Last post by alex
Fri Jun 19, 2009 12:29 pm
Calculating migration energy using NEB

Last post by tsemi « Thu Jun 18, 2009 2:03 pm
Replies: 4
by Mahesh_chandran » Mon May 29, 2006 10:22 am

4 Replies

3787 Views

Last post by tsemi
Thu Jun 18, 2009 2:03 pm
help on Berry phase calculation

Last post by yingma « Sun Jun 14, 2009 1:57 pm
Replies: 2
by yingma » Sun Jun 14, 2009 7:52 am

2 Replies

1702 Views

Last post by yingma
Sun Jun 14, 2009 1:57 pm
Cohesion energy calculation of Cr23C6

Last post by tracy « Fri Jun 12, 2009 7:49 pm
Replies: 4
by tracy » Tue Jun 09, 2009 9:43 pm

4 Replies

4325 Views

Last post by tracy
Fri Jun 12, 2009 7:49 pm
How to add an electronic field in vasp calculations

Last post by haiping « Thu Jun 11, 2009 10:16 am
Replies: 2
by haiping » Wed Jun 10, 2009 10:32 am

2 Replies

1698 Views

Last post by haiping
Thu Jun 11, 2009 10:16 am
convergence

Last post by yuxiao_zihan « Wed Jun 10, 2009 12:43 pm
Replies: 1
by shurab » Tue Jun 02, 2009 3:55 pm

1 Replies

1917 Views

Last post by yuxiao_zihan
Wed Jun 10, 2009 12:43 pm
setting LDAUL,LDAUUand LDAUJ terms in INCAR

Last post by giacomo giorgi « Mon Jun 08, 2009 9:36 am
Replies: 1
by prithwish » Sat Jun 06, 2009 10:29 am

1 Replies

3500 Views

Last post by giacomo giorgi
Mon Jun 08, 2009 9:36 am
Is there anybody calculated carbides with VASP? such as

Last post by tracy « Sun Jun 07, 2009 8:36 pm
Replies: 2
by tracy » Fri Jun 05, 2009 10:01 pm

2 Replies

1915 Views

Last post by tracy
Sun Jun 07, 2009 8:36 pm
About phonon calculations,

Last post by cwandtj « Thu Jun 04, 2009 1:10 pm
Replies: 2
by cwandtj » Tue Jun 02, 2009 8:12 pm

2 Replies

1816 Views

Last post by cwandtj
Thu Jun 04, 2009 1:10 pm
how calculate the partial charge of atoms in molecule adsorbed on asurface

Last post by yuxiao_zihan « Wed Jun 03, 2009 2:13 pm
Replies: 1
by rghomari » Tue Jun 02, 2009 11:21 pm

1 Replies

2244 Views

Last post by yuxiao_zihan
Wed Jun 03, 2009 2:13 pm

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