Using VASP

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Band gap calculation: L(S)DA+U INCAR FILE

Last post by admin « Thu Apr 03, 2008 1:35 pm
Replies: 3
by hyon-jee » Mon Mar 17, 2008 11:01 pm

3 Replies

3197 Views

Last post by admin
Thu Apr 03, 2008 1:35 pm
Question on the setting of NELECT

Last post by admin « Thu Apr 03, 2008 1:25 pm
Replies: 1
by deltz » Tue Apr 01, 2008 4:58 am

1 Replies

1948 Views

Last post by admin
Thu Apr 03, 2008 1:25 pm
Problem on Fe slab (15 layers) calculation

Last post by admin « Mon Mar 31, 2008 11:02 am
Replies: 1
by tak » Fri Mar 28, 2008 5:51 pm

1 Replies

3392 Views

Last post by admin
Mon Mar 31, 2008 11:02 am
HELP NEB doesn't converge

Last post by Nikosnikov « Mon Mar 31, 2008 9:03 am
Replies: 4
by Nikosnikov » Tue Mar 18, 2008 9:33 am

4 Replies

12725 Views

Last post by Nikosnikov
Mon Mar 31, 2008 9:03 am
electron DOS smearing...

Last post by odelaire « Mon Mar 31, 2008 12:38 am
Replies: 3
by odelaire » Tue Mar 04, 2008 12:15 am

3 Replies

4131 Views

Last post by odelaire
Mon Mar 31, 2008 12:38 am
a few more questions on magnetic anisotropy

Last post by decai « Thu Mar 27, 2008 3:48 pm
Replies: 2
by decai » Mon Mar 24, 2008 6:02 pm

2 Replies

4480 Views

Last post by decai
Thu Mar 27, 2008 3:48 pm
Strange increase in the energy after complete relaxation

Last post by admin « Thu Mar 27, 2008 1:18 pm
Replies: 4
by boris » Tue Mar 18, 2008 9:20 am

4 Replies

3420 Views

Last post by admin
Thu Mar 27, 2008 1:18 pm
About relaxation

Last post by admin « Thu Mar 27, 2008 10:52 am
Replies: 1
by zhichengzhong » Tue Mar 25, 2008 9:50 am

1 Replies

1975 Views

Last post by admin
Thu Mar 27, 2008 10:52 am
Number of electrons from Projected DOS

Last post by forsdan « Tue Mar 25, 2008 5:15 pm
Replies: 1
by Masoud » Tue Mar 25, 2008 4:56 pm

1 Replies

2624 Views

Last post by forsdan
Tue Mar 25, 2008 5:15 pm
internal error RAD_CHECK_QPAW: QPAW is incorrect

Last post by asaaravindh « Tue Mar 25, 2008 8:53 am
Replies: 1
by asaaravindh » Tue Mar 25, 2008 6:35 am

1 Replies

1753 Views

Last post by asaaravindh
Tue Mar 25, 2008 8:53 am
geometry minimization

Last post by rudra-b « Mon Mar 24, 2008 8:20 am
Replies: 1
by vasp » Tue Mar 18, 2008 11:18 am

1 Replies

1903 Views

Last post by rudra-b
Mon Mar 24, 2008 8:20 am
how to calculate bandstructure of supercell

Last post by yuxiao_zihan « Wed Mar 19, 2008 9:08 am
Replies: 1
by yuxiao_zihan » Mon Mar 17, 2008 7:45 pm

1 Replies

2238 Views

Last post by yuxiao_zihan
Wed Mar 19, 2008 9:08 am
magnetic anisotropy energy

Last post by decai « Mon Mar 17, 2008 10:36 pm
Replies: 2
by decai » Sat Mar 08, 2008 11:13 pm

2 Replies

2991 Views

Last post by decai
Mon Mar 17, 2008 10:36 pm
ionic convergence criterion

Last post by admin « Fri Mar 14, 2008 4:06 pm
Replies: 1
by rgc » Fri Mar 14, 2008 2:38 pm

1 Replies

2068 Views

Last post by admin
Fri Mar 14, 2008 4:06 pm
LMAXMIX and LDA+U??

Last post by Danny « Thu Mar 13, 2008 11:04 pm
Replies: 3
by Danny » Sun Mar 09, 2008 11:18 pm

3 Replies

4282 Views

Last post by Danny
Thu Mar 13, 2008 11:04 pm
LDAUTYPE=3

Last post by Danny « Tue Mar 11, 2008 12:48 pm
Replies: 1
by Danny » Mon Mar 10, 2008 10:36 pm

1 Replies

3082 Views

Last post by Danny
Tue Mar 11, 2008 12:48 pm
Germanium + Bandgab: LDA+U?

Last post by Danny « Tue Mar 11, 2008 12:36 pm
Replies: 1
by Danny » Tue Feb 26, 2008 2:58 pm

1 Replies

1853 Views

Last post by Danny
Tue Mar 11, 2008 12:36 pm
non-collinear calculation:beginners problem

Last post by rudra-b « Tue Mar 11, 2008 3:14 am
Replies: 1
by rudra-b » Fri Mar 07, 2008 4:46 am

1 Replies

2269 Views

Last post by rudra-b
Tue Mar 11, 2008 3:14 am
How do I know NEB is done and ready to plot the barrier?

Last post by christine1201 « Mon Mar 10, 2008 9:02 pm
Replies: 3
by ashokneb » Fri Feb 01, 2008 4:01 am

3 Replies

3202 Views

Last post by christine1201
Mon Mar 10, 2008 9:02 pm
About ts(transition state) and NEB

Last post by fegg7502 « Fri Mar 07, 2008 12:55 am
Replies: 2
by fegg7502 » Thu Mar 06, 2008 3:20 pm

2 Replies

3809 Views

Last post by fegg7502
Fri Mar 07, 2008 12:55 am

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