Using VASP

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Calculation of orbital moments

Last post by SilviaGQ « Thu Jul 19, 2012 3:32 pm
Replies: 10
by SilviaGQ » Wed Jul 11, 2012 4:17 pm

10 Replies

9515 Views

Last post by SilviaGQ
Thu Jul 19, 2012 3:32 pm
I am in puzzle about the pdos when adopting different lorbit (<10 and >10) and the same RWIGS

Last post by xinhuanwen « Thu Jul 19, 2012 2:22 pm
Replies: 2
by xinhuanwen » Wed Jul 18, 2012 3:01 pm

2 Replies

3655 Views

Last post by xinhuanwen
Thu Jul 19, 2012 2:22 pm
Why is the DOS of uranium dioxide I calculated in metallic state?

Last post by rex881026 « Wed Jul 18, 2012 10:16 am
Replies: 3
by lanjh » Mon Apr 09, 2012 3:24 am

3 Replies

4610 Views

Last post by rex881026
Wed Jul 18, 2012 10:16 am
Positive total energy

Last post by alex « Tue Jul 17, 2012 1:03 pm
Replies: 1
by againsmile » Tue Jul 17, 2012 10:34 am

1 Replies

2693 Views

Last post by alex
Tue Jul 17, 2012 1:03 pm
How do i calculated PDOS

Last post by admin « Mon Jul 16, 2012 10:45 am
Replies: 1
by naresh124 » Sat Jul 14, 2012 8:49 pm

1 Replies

3393 Views

Last post by admin
Mon Jul 16, 2012 10:45 am
DFPT method in VASP

Last post by admin « Fri Jul 13, 2012 12:41 pm
Replies: 1
by yjzhou » Sun Jun 10, 2012 9:20 pm

1 Replies

4179 Views

Last post by admin
Fri Jul 13, 2012 12:41 pm
cell optimization with vdW-DF functional

Last post by kelum « Thu Jul 12, 2012 11:14 am
Replies: 1
by tibeten » Thu Jul 12, 2012 12:19 am

1 Replies

2761 Views

Last post by kelum
Thu Jul 12, 2012 11:14 am
Metastable structures in NEB

Last post by admin « Wed Jul 11, 2012 4:57 pm
Replies: 1
by kambiz » Thu Jun 07, 2012 1:48 am

1 Replies

2420 Views

Last post by admin
Wed Jul 11, 2012 4:57 pm
After relaxation NEB images are same as initial or final image

Last post by admin « Wed Jul 11, 2012 4:46 pm
Replies: 1
by magnon963 » Sat Jun 16, 2012 9:57 am

1 Replies

3399 Views

Last post by admin
Wed Jul 11, 2012 4:46 pm
In NEB calculation K-point sampling

Last post by admin « Wed Jul 11, 2012 4:43 pm
Replies: 1
by magnon963 » Sat Jun 16, 2012 10:03 am

1 Replies

2878 Views

Last post by admin
Wed Jul 11, 2012 4:43 pm
how to set the codes on parallel

Last post by admin « Wed Jul 11, 2012 4:41 pm
Replies: 1
by gechaoyi » Tue Jun 19, 2012 10:40 am

1 Replies

2341 Views

Last post by admin
Wed Jul 11, 2012 4:41 pm
Flexible boundary condition VS Periodic boundary condition?

Last post by admin « Wed Jul 11, 2012 4:36 pm
Replies: 1
by dyc_2008 » Wed Jun 27, 2012 10:16 am

1 Replies

2695 Views

Last post by admin
Wed Jul 11, 2012 4:36 pm
POSCAR File - Primitive vectors

Last post by admin « Wed Jul 11, 2012 3:17 pm
Replies: 1
by egkog » Wed Jul 04, 2012 10:06 pm

1 Replies

2907 Views

Last post by admin
Wed Jul 11, 2012 3:17 pm
adsorbed atoms moving into the slab

Last post by alex « Tue Jul 10, 2012 9:19 am
Replies: 3
by sigi14 » Thu Jul 05, 2012 10:58 pm

3 Replies

3445 Views

Last post by alex
Tue Jul 10, 2012 9:19 am
Different in ground state energy (E0) from spin and non-spin polarized

Last post by PRKN « Tue Jul 10, 2012 6:03 am
Replies: 3
by PRKN » Fri Jul 06, 2012 7:32 am

3 Replies

4265 Views

Last post by PRKN
Tue Jul 10, 2012 6:03 am
Problem in Al alloy calculations by PAW GGA (Help me plz.)

Last post by powertong « Mon Jul 09, 2012 12:12 pm
Replies: 2
by powertong » Mon Jul 09, 2012 9:50 am

2 Replies

2778 Views

Last post by powertong
Mon Jul 09, 2012 12:12 pm
uspp-gga-pbe

Last post by yanfei « Mon Jul 09, 2012 3:55 am
Replies: 1
by yanfei » Sun Jul 08, 2012 3:21 pm

1 Replies

2323 Views

Last post by yanfei
Mon Jul 09, 2012 3:55 am
tight binding in VASP

Last post by vistawanted « Sun Jul 08, 2012 5:41 pm
Replies: 2
by Juan Pedro » Mon Jun 25, 2012 6:48 pm

2 Replies

5021 Views

Last post by vistawanted
Sun Jul 08, 2012 5:41 pm
DOS

Last post by apple « Fri Jul 06, 2012 11:07 pm
Replies: 2
by apple » Thu Jul 05, 2012 8:25 pm

2 Replies

2968 Views

Last post by apple
Fri Jul 06, 2012 11:07 pm
N atom

Last post by apple « Thu Jul 05, 2012 6:02 pm
Replies: 4
by apple » Tue Jul 03, 2012 7:05 pm

4 Replies

3783 Views

Last post by apple
Thu Jul 05, 2012 6:02 pm

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