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How to calculate energy associated with each individual atom and bond in a solid?

Last post by panda « Fri Jul 24, 2009 5:45 pm
Replies: 2
by prithwish » Tue Jul 14, 2009 3:34 am

2 Replies

4463 Views

Last post by panda
Fri Jul 24, 2009 5:45 pm
How to calculate Fermi Energy ?

Last post by Modey3 « Wed Jul 22, 2009 7:08 pm
Replies: 2
by phoudha » Thu Jan 11, 2007 9:07 pm

2 Replies

7107 Views

Last post by Modey3
Wed Jul 22, 2009 7:08 pm
PAW Potentials

Last post by ZachTexas « Wed Jul 22, 2009 3:21 pm
Replies: 1
by TAT » Tue Jul 21, 2009 10:27 pm

1 Replies

4340 Views

Last post by ZachTexas
Wed Jul 22, 2009 3:21 pm
why are the Ewald energy negative and decreaseing as pressure increases?

Last post by Modey3 « Mon Jul 20, 2009 4:55 pm
Replies: 4
by pigguo » Sat Mar 08, 2008 5:48 pm

4 Replies

7328 Views

Last post by Modey3
Mon Jul 20, 2009 4:55 pm
Gd-LDA psedopotential

Last post by linglin « Sat Jul 18, 2009 2:56 am
Replies: 2
by linglin » Fri Jul 17, 2009 9:42 am

2 Replies

3930 Views

Last post by linglin
Sat Jul 18, 2009 2:56 am
IALGO for MD calculation

Last post by admin « Fri Jul 17, 2009 1:14 pm
Replies: 1
by okuno » Thu Jul 09, 2009 6:02 am

1 Replies

3995 Views

Last post by admin
Fri Jul 17, 2009 1:14 pm
Ionization energy

Last post by panda « Fri Jul 17, 2009 3:27 am
Replies: 1
by giacomo giorgi » Sat Jul 11, 2009 6:01 am

1 Replies

4651 Views

Last post by panda
Fri Jul 17, 2009 3:27 am
Question on the Total Energy and the Electronic DOS

Last post by Modey3 « Thu Jul 16, 2009 5:56 pm
Replies: 3
by Modey3 » Sun Jul 12, 2009 9:15 pm

3 Replies

4840 Views

Last post by Modey3
Thu Jul 16, 2009 5:56 pm
have problem optimizing nanotubes(convergence....)

Last post by forsdan « Thu Jul 16, 2009 2:35 pm
Replies: 1
by srikanth.pedireddy » Thu Jul 16, 2009 10:36 am

1 Replies

3237 Views

Last post by forsdan
Thu Jul 16, 2009 2:35 pm
convergence problem

Last post by zhu « Thu Jul 16, 2009 10:10 am
Replies: 2
by zhu » Tue Jul 14, 2009 12:37 am

2 Replies

4329 Views

Last post by zhu
Thu Jul 16, 2009 10:10 am
How to fix a space group for a given supercell ?

Last post by centauris « Sat Jul 11, 2009 6:06 pm
Replies: 3
by ypipon » Fri Jun 12, 2009 10:49 am

3 Replies

5975 Views

Last post by centauris
Sat Jul 11, 2009 6:06 pm
SOC

Last post by forsdan « Fri Jul 10, 2009 7:30 pm
Replies: 2
by linglin » Fri Jul 10, 2009 11:01 am

2 Replies

4060 Views

Last post by forsdan
Fri Jul 10, 2009 7:30 pm
constraining in magnetic moments

Last post by eltonjose « Fri Jul 10, 2009 10:13 am
Replies: 4
by eltonjose » Thu Jul 09, 2009 11:44 am

4 Replies

7608 Views

Last post by eltonjose
Fri Jul 10, 2009 10:13 am
about dielectric function

Last post by linglin « Wed Jul 08, 2009 2:18 am
Replies: 7
by linglin » Thu Jun 18, 2009 10:08 am

7 Replies

7105 Views

Last post by linglin
Wed Jul 08, 2009 2:18 am
LDA of formation energy

Last post by forsdan « Tue Jul 07, 2009 8:23 pm
Replies: 1
by sutatch » Tue Jul 07, 2009 3:32 pm

1 Replies

3430 Views

Last post by forsdan
Tue Jul 07, 2009 8:23 pm
symmetry and geometry optimization

Last post by panda « Tue Jul 07, 2009 5:00 am
Replies: 2
by panda » Tue May 26, 2009 9:05 pm

2 Replies

5940 Views

Last post by panda
Tue Jul 07, 2009 5:00 am
Fermi energy in 1D & 3D

Last post by panda « Tue Jul 07, 2009 4:44 am
Replies: 1
by leonardo » Mon Jun 22, 2009 9:32 am

1 Replies

3881 Views

Last post by panda
Tue Jul 07, 2009 4:44 am
Revised PBE potentials

Last post by ran « Tue Jun 30, 2009 3:05 pm
Replies: 1
by Andreas » Wed Jun 17, 2009 3:35 pm

1 Replies

3618 Views

Last post by ran
Tue Jun 30, 2009 3:05 pm
Charged systems - deprotonation energy calculation in zeolites

Last post by lux « Thu Jun 25, 2009 9:21 am
Replies: 1
by lux » Wed Jun 17, 2009 1:00 pm

1 Replies

5599 Views

Last post by lux
Thu Jun 25, 2009 9:21 am
Calculating vibrational frequencies of a charged defect

Last post by alex « Fri Jun 19, 2009 12:29 pm
Replies: 1
by John Buckeridge » Thu Jun 18, 2009 10:24 am

1 Replies

3708 Views

Last post by alex
Fri Jun 19, 2009 12:29 pm

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