Using VASP

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Constrained Force Relaxation

Last post by admin « Thu Aug 29, 2013 11:37 am
Replies: 1
by sonium » Wed Jul 17, 2013 3:02 pm

1 Replies

1790 Views

Last post by admin
Thu Aug 29, 2013 11:37 am
nearest neighbor table

Last post by admin « Thu Aug 29, 2013 11:27 am
Replies: 1
by bandri » Tue Aug 06, 2013 6:16 pm

1 Replies

2931 Views

Last post by admin
Thu Aug 29, 2013 11:27 am
confusion with NWRITE=3

Last post by admin « Thu Aug 29, 2013 11:24 am
Replies: 1
by askhetan » Mon Aug 12, 2013 12:41 pm

1 Replies

3469 Views

Last post by admin
Thu Aug 29, 2013 11:24 am
calculating further properties without reconverging

Last post by admin « Thu Aug 29, 2013 11:11 am
Replies: 1
by sonium » Sat Aug 17, 2013 12:17 pm

1 Replies

1797 Views

Last post by admin
Thu Aug 29, 2013 11:11 am
TD-DFT calculations

Last post by admin « Mon Aug 19, 2013 12:33 pm
Replies: 1
by wangvei » Sat Aug 17, 2013 11:31 am

1 Replies

2492 Views

Last post by admin
Mon Aug 19, 2013 12:33 pm
calculating band structure under electric field

Last post by bkiefer « Sat Aug 17, 2013 3:21 pm
Replies: 1
by piquini » Wed May 29, 2013 10:45 pm

1 Replies

2732 Views

Last post by bkiefer
Sat Aug 17, 2013 3:21 pm
Charge density plots using VESTA

Last post by askhetan « Wed Aug 14, 2013 4:03 pm
Replies: 8
by apple » Tue Jul 27, 2010 6:58 pm

8 Replies

19660 Views

Last post by askhetan
Wed Aug 14, 2013 4:03 pm
CHG file and fine FFT-grid

Last post by askhetan « Sun Aug 11, 2013 6:40 pm
Replies: 6
by winterro » Wed Feb 06, 2008 9:16 am

6 Replies

10963 Views

Last post by askhetan
Sun Aug 11, 2013 6:40 pm
Electron Density as a Function of Position from CHGCAR

Last post by askhetan « Sun Aug 11, 2013 5:51 pm
Replies: 4
by JonM » Sat Aug 25, 2012 1:00 am

4 Replies

13271 Views

Last post by askhetan
Sun Aug 11, 2013 5:51 pm
Bader analysis for US PP

Last post by bakulin « Fri Aug 09, 2013 7:46 am
Replies: 2
by bakulin » Mon Jul 29, 2013 9:41 am

2 Replies

2895 Views

Last post by bakulin
Fri Aug 09, 2013 7:46 am
OPTICAL PROPERTIES

Last post by dilnaazhikodan « Mon Aug 05, 2013 7:27 pm
Replies: 2
by dilnaazhikodan » Mon Jul 29, 2013 12:30 pm

2 Replies

2384 Views

Last post by dilnaazhikodan
Mon Aug 05, 2013 7:27 pm
KPOINTS mesh and number of k points

Last post by dilnaazhikodan « Sun Aug 04, 2013 9:26 am
Replies: 2
by dilnaazhikodan » Wed Jul 31, 2013 9:17 pm

2 Replies

2459 Views

Last post by dilnaazhikodan
Sun Aug 04, 2013 9:26 am
Ce Band structure

Last post by SKS « Sun Aug 04, 2013 5:45 am
Replies: 14
by elelel » Tue Aug 29, 2006 12:59 am

14 Replies

9424 Views

Last post by SKS
Sun Aug 04, 2013 5:45 am
How to include spin orbit LS coupling effects?

Last post by Torbjorn « Fri Aug 02, 2013 6:24 pm
Replies: 2
by kzhuo3 » Wed Jul 03, 2013 6:05 am

2 Replies

3944 Views

Last post by Torbjorn
Fri Aug 02, 2013 6:24 pm
Fermi energy calculations in VASP

Last post by Torbjorn « Fri Aug 02, 2013 6:00 pm
Replies: 1
by deepashri » Tue Jul 16, 2013 8:48 am

1 Replies

5090 Views

Last post by Torbjorn
Fri Aug 02, 2013 6:00 pm
Plotting Charge density

Last post by vasp « Thu Aug 01, 2013 8:44 am
Replies: 7
by vasp » Tue Jul 23, 2013 4:33 pm

7 Replies

11816 Views

Last post by vasp
Thu Aug 01, 2013 8:44 am
Visualizing/Plotting molecular orbitals from VASP calculations

Last post by WolverBean « Wed Jul 31, 2013 8:18 pm
Replies: 1
by saran6187 » Tue Jul 30, 2013 11:03 pm

1 Replies

6493 Views

Last post by WolverBean
Wed Jul 31, 2013 8:18 pm
crystal field splitting

Last post by asaduzza « Wed Jul 31, 2013 12:19 am
Replies: 1
by swarnakamal » Thu Jan 24, 2013 2:05 pm

1 Replies

2477 Views

Last post by asaduzza
Wed Jul 31, 2013 12:19 am
questions for spin spiral

Last post by zhuyan0305 « Fri Jul 26, 2013 2:36 pm
Replies: 1
by zhuyan0305 » Fri Jul 26, 2013 2:03 pm

1 Replies

2775 Views

Last post by zhuyan0305
Fri Jul 26, 2013 2:36 pm
GW POTCARs vs. ordinary PBE POTCARS, they result in different Total Energies! why?

Last post by hosfa « Fri Jul 26, 2013 1:37 pm
Replies: 2
by hosfa » Thu Jul 25, 2013 11:14 am

2 Replies

3234 Views

Last post by hosfa
Fri Jul 26, 2013 1:37 pm

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