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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

980 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

1736 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

1214 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

2133 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

1303 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

1117 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

2359 Views

Last post by apple
Wed Jun 19, 2013 4:51 am
Ionized surface atoms in external electric field

Last post by tlchan « Fri Jun 14, 2013 1:39 pm
Replies: 2
by dholec » Thu Jun 13, 2013 8:44 pm

2 Replies

1216 Views

Last post by tlchan
Fri Jun 14, 2013 1:39 pm
What is the total drift?

Last post by tlchan « Fri Jun 14, 2013 1:37 pm
Replies: 3
by pshea » Fri Jun 07, 2013 12:24 am

3 Replies

1914 Views

Last post by tlchan
Fri Jun 14, 2013 1:37 pm
Magmom magnetic moment

Last post by admin « Fri Jun 14, 2013 10:51 am
Replies: 1
by alij » Thu Jun 13, 2013 5:07 pm

1 Replies

1116 Views

Last post by admin
Fri Jun 14, 2013 10:51 am
Vibrational Frequency - location of calculation results

Last post by trashcan7 « Thu Jun 13, 2013 1:42 pm
Replies: 1
by trashcan7 » Thu Jun 13, 2013 5:21 am

1 Replies

1019 Views

Last post by trashcan7
Thu Jun 13, 2013 1:42 pm
MAGMOM tag

Last post by admin « Wed Jun 12, 2013 4:54 pm
Replies: 1
by ccccc » Mon Jun 03, 2013 3:46 pm

1 Replies

1115 Views

Last post by admin
Wed Jun 12, 2013 4:54 pm
partial site occupancy

Last post by boris « Mon Jun 10, 2013 2:44 pm
Replies: 2
by Lilia Woods » Wed Jun 05, 2013 4:23 pm

2 Replies

2093 Views

Last post by boris
Mon Jun 10, 2013 2:44 pm
No convergence when dipole correction is switched on.

Last post by Lian « Sun Jun 09, 2013 9:08 pm
Replies: 6
by Lian » Thu May 23, 2013 4:08 pm

6 Replies

7280 Views

Last post by Lian
Sun Jun 09, 2013 9:08 pm
LDA+U

Last post by WolverBean « Fri Jun 07, 2013 8:16 pm
Replies: 13
by zazi » Fri Feb 03, 2012 4:34 pm

13 Replies

11222 Views

Last post by WolverBean
Fri Jun 07, 2013 8:16 pm
effect of precision tag on the band gap of a polymer

Last post by shyam « Wed Jun 05, 2013 5:50 pm
Replies: 1
by shyam » Tue May 28, 2013 12:02 pm

1 Replies

1031 Views

Last post by shyam
Wed Jun 05, 2013 5:50 pm
Makov-Payne correction

Last post by alirezaa66 « Tue Jun 04, 2013 10:14 pm
Replies: 4
by lexa » Tue Mar 22, 2011 9:40 am

4 Replies

3067 Views

Last post by alirezaa66
Tue Jun 04, 2013 10:14 pm
spin polarized band structure

Last post by ccccc « Mon Jun 03, 2013 11:57 am
Replies: 2
by ccccc » Fri May 31, 2013 3:11 pm

2 Replies

2949 Views

Last post by ccccc
Mon Jun 03, 2013 11:57 am
About DOS

Last post by rauleg « Fri May 31, 2013 6:28 pm
Replies: 4
by shmily » Wed Jul 06, 2005 7:49 am

4 Replies

3905 Views

Last post by rauleg
Fri May 31, 2013 6:28 pm
K-path for band structure

Last post by lalitha « Fri May 31, 2013 7:23 am
Replies: 2
by lalitha » Wed May 29, 2013 11:55 am

2 Replies

1874 Views

Last post by lalitha
Fri May 31, 2013 7:23 am

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