Using VASP

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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

3741 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

5708 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

3826 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

7390 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

4382 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

8555 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

4268 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

4537 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

5861 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

4406 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

4409 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

4493 Views

Last post by yuxiao_zihan
Wed Jun 03, 2009 2:13 pm
defect induced quadrupole moment in the presence of a dipole moment

Last post by david6477 « Tue Jun 02, 2009 2:32 pm
Replies: 1
by david6477 » Tue Jun 02, 2009 2:06 pm

1 Replies

4482 Views

Last post by david6477
Tue Jun 02, 2009 2:32 pm
Germanium Coulomb interaction U

Last post by giacomo giorgi « Tue Jun 02, 2009 2:46 am
Replies: 1
by giacomo giorgi » Tue May 19, 2009 7:36 am

1 Replies

3435 Views

Last post by giacomo giorgi
Tue Jun 02, 2009 2:46 am
Band Structure with ISPIN=2

Last post by twendler « Thu May 28, 2009 5:01 pm
Replies: 2
by twendler » Wed May 27, 2009 3:25 pm

2 Replies

6831 Views

Last post by twendler
Thu May 28, 2009 5:01 pm
NEB Problem (is my system too large?)

Last post by panda « Tue May 26, 2009 7:01 pm
Replies: 3
by tak » Thu May 21, 2009 6:50 pm

3 Replies

5551 Views

Last post by panda
Tue May 26, 2009 7:01 pm
Cohesion energy calculation

Last post by antoineM « Sun May 24, 2009 10:24 am
Replies: 2
by antoineM » Mon May 18, 2009 2:39 pm

2 Replies

5501 Views

Last post by antoineM
Sun May 24, 2009 10:24 am
can i do cell relaxation with different c/a ratios in VASP?

Last post by crivello « Sat May 23, 2009 5:29 pm
Replies: 2
by linglin » Wed May 20, 2009 1:44 pm

2 Replies

4436 Views

Last post by crivello
Sat May 23, 2009 5:29 pm
some problem about forces on ions in OUTCAR

Last post by tlchan « Thu May 21, 2009 3:43 pm
Replies: 2
by rukai » Wed May 20, 2009 9:04 am

2 Replies

7464 Views

Last post by tlchan
Thu May 21, 2009 3:43 pm
after the NEB calculation, how to determine the value of reaction coordinate?

Last post by tracy « Thu May 21, 2009 2:20 am
Replies: 1
by tracy » Mon May 11, 2009 10:05 pm

1 Replies

4445 Views

Last post by tracy
Thu May 21, 2009 2:20 am

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