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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

3249 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

4490 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

3720 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

2929 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

3158 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

2775 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

2870 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

3083 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

2772 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

1949 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

5437 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

2059 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

4203 Views

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

Last post by admin « Mon Jul 08, 2013 12:00 pm
Replies: 1
by debashish » Mon Jul 08, 2013 7:31 am

1 Replies

2217 Views

Last post by admin
Mon Jul 08, 2013 12:00 pm
Accurate Enthalpy at a Specific Pressure

Last post by Vahid Askarpour « Fri Jul 05, 2013 1:22 pm
Replies: 1
by Vahid Askarpour » Sat Jun 22, 2013 12:34 am

1 Replies

3022 Views

Last post by Vahid Askarpour
Fri Jul 05, 2013 1:22 pm
110 kpoints

Last post by ccccc « Wed Jul 03, 2013 5:47 pm
Replies: 2
by ccccc » Thu Jun 27, 2013 8:27 pm

2 Replies

2715 Views

Last post by ccccc
Wed Jul 03, 2013 5:47 pm
fermi energy shift on different kpoints

Last post by admin « Wed Jul 03, 2013 11:26 am
Replies: 1
by Yue-Wen Fang » Wed Jun 12, 2013 7:33 am

1 Replies

3537 Views

Last post by admin
Wed Jul 03, 2013 11:26 am
antiferromagnetic uranium

Last post by kambiz « Thu Jun 27, 2013 7:56 am
Replies: 1
by alij » Thu Jun 20, 2013 12:50 pm

1 Replies

2400 Views

Last post by kambiz
Thu Jun 27, 2013 7:56 am
Shifting of bands towards negative energy in band structure calculations.

Last post by deepika « Tue Jun 25, 2013 8:48 pm
Replies: 1
by deepika » Tue Jun 25, 2013 2:16 pm

1 Replies

2185 Views

Last post by deepika
Tue Jun 25, 2013 8:48 pm
frequency calculations

Last post by apple « Wed Jun 19, 2013 4:51 am
Replies: 2
by apple » Tue Jun 18, 2013 4:09 am

2 Replies

3781 Views

Last post by apple
Wed Jun 19, 2013 4:51 am

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