Using VASP

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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

5063 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

1503 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

1711 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

2080 Views

Last post by hosfa
Fri Jul 26, 2013 1:37 pm
>2.00 occupation value in OUTCAR!

Last post by Torbjorn « Fri Jul 26, 2013 8:22 am
Replies: 1
by hosfa » Thu Jul 25, 2013 10:30 pm

1 Replies

1539 Views

Last post by Torbjorn
Fri Jul 26, 2013 8:22 am
silicene geometry relaxation contrary to literature

Last post by tiechong « Wed Jul 24, 2013 8:17 pm
Replies: 1
by tiechong » Wed Jul 24, 2013 8:16 pm

1 Replies

1231 Views

Last post by tiechong
Wed Jul 24, 2013 8:17 pm
DFT+U U-RAMPING METHOD

Last post by ccccc « Wed Jul 24, 2013 11:44 am
Replies: 9
by ccccc » Wed Jul 03, 2013 5:55 pm

9 Replies

6053 Views

Last post by ccccc
Wed Jul 24, 2013 11:44 am
PAW for M06-L calculations

Last post by WolverBean « Wed Jul 24, 2013 4:00 am
Replies: 3
by ahyla » Tue May 21, 2013 9:28 pm

3 Replies

1755 Views

Last post by WolverBean
Wed Jul 24, 2013 4:00 am
Electronic Convergence Problem!

Last post by theseguys « Mon Jul 22, 2013 4:13 pm
Replies: 3
by zhongchangwang » Sat Jan 20, 2007 9:46 am

3 Replies

2868 Views

Last post by theseguys
Mon Jul 22, 2013 4:13 pm
EFIELD_PEAD and bandstructure

Last post by theseguys « Mon Jul 22, 2013 4:01 pm
Replies: 1
by ashwin » Mon Jun 20, 2011 11:22 pm

1 Replies

2552 Views

Last post by theseguys
Mon Jul 22, 2013 4:01 pm
HSE and spin-orbit interaction

Last post by HJ.Kim « Sat Jul 20, 2013 4:32 pm
Replies: 1
by user » Fri Jun 26, 2009 10:16 pm

1 Replies

1858 Views

Last post by HJ.Kim
Sat Jul 20, 2013 4:32 pm
Adding an external potential to a calculation?

Last post by askhetan « Fri Jul 19, 2013 6:44 pm
Replies: 2
by jms » Tue Jun 18, 2013 5:44 pm

2 Replies

1881 Views

Last post by askhetan
Fri Jul 19, 2013 6:44 pm
problems with SCF convergence

Last post by hachteja « Thu Jul 18, 2013 10:58 pm
Replies: 1
by lcagide » Mon Jun 03, 2013 3:06 pm

1 Replies

1653 Views

Last post by hachteja
Thu Jul 18, 2013 10:58 pm
Raman intensities

Last post by alex « Thu Jul 18, 2013 3:56 pm
Replies: 2
by alex » Wed Jul 17, 2013 1:22 pm

2 Replies

1503 Views

Last post by alex
Thu Jul 18, 2013 3:56 pm
continuation of a job

Last post by ccccc « Wed Jul 17, 2013 12:17 pm
Replies: 2
by ccccc » Tue Jul 16, 2013 4:21 pm

2 Replies

1753 Views

Last post by ccccc
Wed Jul 17, 2013 12:17 pm
Saddle point frequencies using IBRION = 5

Last post by KNG208 « Tue Jul 16, 2013 4:17 pm
Replies: 2
by KNG208 » Thu Jul 11, 2013 4:29 pm

2 Replies

1399 Views

Last post by KNG208
Tue Jul 16, 2013 4:17 pm
LDA+U calculation

Last post by Giorgia « Mon Jul 15, 2013 7:05 pm
Replies: 1
by Giorgia » Mon Jul 15, 2013 4:25 am

1 Replies

842 Views

Last post by Giorgia
Mon Jul 15, 2013 7:05 pm
Difference in the bandstructure of fcc Al by 1 and 4 atomic supercells

Last post by sumanali « Sat Jul 13, 2013 7:57 am
Replies: 6
by riche » Thu Feb 24, 2011 3:11 pm

6 Replies

2479 Views

Last post by sumanali
Sat Jul 13, 2013 7:57 am
LDA+U correction

Last post by yjzhou « Fri Jul 12, 2013 6:10 pm
Replies: 1
by yjzhou » Fri Jul 12, 2013 5:35 pm

1 Replies

902 Views

Last post by yjzhou
Fri Jul 12, 2013 6:10 pm
mos2

Last post by nulakani « Fri Jul 12, 2013 11:33 am
Replies: 1
by jyoti » Thu Jul 11, 2013 8:30 am

1 Replies

2592 Views

Last post by nulakani
Fri Jul 12, 2013 11:33 am

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