Using VASP

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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

3347 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

2338 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

6448 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

2488 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

4857 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

2707 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

3558 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

3248 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

4017 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

2781 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

2727 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

4590 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

2958 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

5211 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

2948 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

2741 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

2741 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

4816 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

13370 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

26162 Views

Last post by WolverBean
Fri Jun 07, 2013 8:16 pm

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