Using VASP

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Molecules (ions) in the unitcell

Last post by Danny « Thu Nov 23, 2006 9:11 pm
Replies: 1
by TomÃ¡s » Thu Nov 23, 2006 10:51 am

1 Replies

2851 Views

Last post by Danny
Thu Nov 23, 2006 9:11 pm
how to access to the vibrational frequency in the OUTCAR file!!

Last post by ouarda « Wed Nov 22, 2006 10:26 am
Replies: 2
by ouarda » Sun Nov 19, 2006 3:22 pm

2 Replies

3093 Views

Last post by ouarda
Wed Nov 22, 2006 10:26 am
How to calculate the heat formation.

Last post by wcwang « Wed Nov 22, 2006 4:57 am
Replies: 3
by wcwang » Sat Nov 18, 2006 2:55 am

3 Replies

3519 Views

Last post by wcwang
Wed Nov 22, 2006 4:57 am
Relaxation of the structure. Energy vs stress on atoms criterium

Last post by admin « Tue Nov 21, 2006 3:48 pm
Replies: 1
by TomÃ¡s » Tue Nov 21, 2006 11:39 am

1 Replies

2719 Views

Last post by admin
Tue Nov 21, 2006 3:48 pm
OUTCAR: what is "total charge" and "magnetization (x)" ?

Last post by lahaye « Tue Nov 21, 2006 9:06 am
Replies: 6
by lahaye » Fri Nov 17, 2006 3:04 am

6 Replies

15042 Views

Last post by lahaye
Tue Nov 21, 2006 9:06 am
about "ALGO"

Last post by admin « Tue Nov 21, 2006 8:38 am
Replies: 1
by Piney » Tue Nov 21, 2006 2:03 am

1 Replies

4011 Views

Last post by admin
Tue Nov 21, 2006 8:38 am
question on DOS

Last post by admin « Tue Nov 21, 2006 8:35 am
Replies: 1
by aakbarz » Mon Nov 20, 2006 8:29 pm

1 Replies

2852 Views

Last post by admin
Tue Nov 21, 2006 8:35 am
external electric field problem!

Last post by zhongchangwang « Sat Nov 18, 2006 4:18 am
Replies: 2
by zhongchangwang » Fri Nov 10, 2006 4:49 am

2 Replies

3950 Views

Last post by zhongchangwang
Sat Nov 18, 2006 4:18 am
planewave cutoff convergence problem for charged supercell

Last post by jdasilva « Fri Nov 17, 2006 7:53 pm
Replies: 2
by peterklaver » Fri Nov 17, 2006 10:25 am

2 Replies

3609 Views

Last post by jdasilva
Fri Nov 17, 2006 7:53 pm
How can I calculate the cohesive energy?

Last post by jdasilva « Fri Nov 17, 2006 7:45 pm
Replies: 2
by chiho80 » Fri Nov 17, 2006 12:41 am

2 Replies

4594 Views

Last post by jdasilva
Fri Nov 17, 2006 7:45 pm
Impurities in the bulk.

Last post by yilmaz « Thu Nov 16, 2006 3:51 pm
Replies: 2
by yilmaz » Wed Nov 15, 2006 7:46 pm

2 Replies

3082 Views

Last post by yilmaz
Thu Nov 16, 2006 3:51 pm
Relaxation problem

Last post by tjf « Thu Nov 16, 2006 11:35 am
Replies: 4
by Tian » Thu Nov 02, 2006 12:29 am

4 Replies

4416 Views

Last post by tjf
Thu Nov 16, 2006 11:35 am
Projected band structures

Last post by admin « Thu Nov 16, 2006 10:45 am
Replies: 1
by bth20 » Thu Nov 16, 2006 10:18 am

1 Replies

3625 Views

Last post by admin
Thu Nov 16, 2006 10:45 am
about the fermi energy

Last post by admin « Thu Nov 16, 2006 10:04 am
Replies: 1
by lanjh » Thu Nov 16, 2006 8:12 am

1 Replies

3511 Views

Last post by admin
Thu Nov 16, 2006 10:04 am
total energy of charged cluster

Last post by jialy_25 « Thu Nov 16, 2006 3:53 am
Replies: 2
by jialy_25 » Fri Nov 10, 2006 8:38 am

2 Replies

3522 Views

Last post by jialy_25
Thu Nov 16, 2006 3:53 am
LMAXPAW (What does "LMAXPAW = -100" means???))

Last post by jdasilva « Wed Nov 15, 2006 10:46 pm
Replies: 2
by jdasilva » Mon Oct 30, 2006 7:52 pm

2 Replies

3856 Views

Last post by jdasilva
Wed Nov 15, 2006 10:46 pm
FFT mesh

Last post by admin « Wed Nov 15, 2006 4:13 pm
Replies: 2
by mssb2 » Fri Oct 27, 2006 9:01 am

2 Replies

3086 Views

Last post by admin
Wed Nov 15, 2006 4:13 pm
a little off-topic--about the cluster nodes assignment

Last post by admin « Wed Nov 15, 2006 3:33 pm
Replies: 1
by dido » Tue Nov 14, 2006 2:42 pm

1 Replies

2614 Views

Last post by admin
Wed Nov 15, 2006 3:33 pm
magnetic moment optimization

Last post by bandy « Wed Nov 15, 2006 1:38 pm
Replies: 2
by mssb2 » Fri Oct 27, 2006 9:46 am

2 Replies

3402 Views

Last post by bandy
Wed Nov 15, 2006 1:38 pm
Young modulus ?

Last post by admin « Wed Nov 15, 2006 12:59 pm
Replies: 1
by tfujita » Wed Nov 08, 2006 4:50 am

1 Replies

3347 Views

Last post by admin
Wed Nov 15, 2006 12:59 pm

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