Using VASP

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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

6978 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

9096 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

6363 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

8997 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

6374 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

6140 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

6671 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

7209 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

6193 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

5388 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

6774 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

5848 Views

Last post by admin
Wed Nov 15, 2006 12:59 pm
magnetization and magnetic moment.

Last post by admin « Wed Nov 15, 2006 12:56 pm
Replies: 1
by Gilles » Fri Nov 03, 2006 3:48 pm

1 Replies

6634 Views

Last post by admin
Wed Nov 15, 2006 12:56 pm
add alpha+bet to get absolut eigen values (Band offset)

Last post by jdasilva « Tue Nov 14, 2006 7:23 pm
Replies: 2
by jdasilva » Sat Nov 04, 2006 4:33 am

2 Replies

7005 Views

Last post by jdasilva
Tue Nov 14, 2006 7:23 pm
DOSCAR file for LORBIT=11

Last post by admin « Tue Nov 14, 2006 3:06 pm
Replies: 1
by brocks » Thu Nov 09, 2006 2:36 pm

1 Replies

9883 Views

Last post by admin
Tue Nov 14, 2006 3:06 pm
About local magnetic moment and total charge of ions

Last post by admin « Tue Nov 14, 2006 3:04 pm
Replies: 1
by lunmei » Wed Nov 08, 2006 5:58 pm

1 Replies

5554 Views

Last post by admin
Tue Nov 14, 2006 3:04 pm
fixed cell angles during cell relaxation

Last post by admin « Tue Nov 14, 2006 3:01 pm
Replies: 1
by jk2 » Wed Nov 08, 2006 2:51 pm

1 Replies

5197 Views

Last post by admin
Tue Nov 14, 2006 3:01 pm
LREAL flag

Last post by admin « Tue Nov 14, 2006 2:54 pm
Replies: 1
by proffess » Tue Nov 07, 2006 11:05 pm

1 Replies

5171 Views

Last post by admin
Tue Nov 14, 2006 2:54 pm
How to set RWIGS

Last post by admin « Tue Nov 14, 2006 2:46 pm
Replies: 3
by Tian » Mon Nov 06, 2006 3:46 am

3 Replies

9432 Views

Last post by admin
Tue Nov 14, 2006 2:46 pm
....blocks of dates in CHGCAR and PARCHG files....

Last post by admin « Tue Nov 14, 2006 2:15 pm
Replies: 1
by brocks » Fri Nov 03, 2006 4:48 pm

1 Replies

5216 Views

Last post by admin
Tue Nov 14, 2006 2:15 pm

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