Using VASP

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format of the PROCAR file

Last post by merzuk.kaltak « Mon Mar 23, 2020 3:37 pm
Replies: 3
by igor » Mon Apr 23, 2007 2:25 pm

3 Replies

5836 Views

Last post by merzuk.kaltak
Mon Mar 23, 2020 3:37 pm
internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero

Last post by henrique_miranda « Mon Mar 23, 2020 11:22 am
Replies: 2
by jacekwu » Tue Feb 19, 2019 3:04 am

2 Replies

3619 Views

Last post by henrique_miranda
Mon Mar 23, 2020 11:22 am
Energy Contributions and Total Energy

Last post by maximilian_hoedl1 « Mon Mar 23, 2020 9:40 am
Replies: 2
by maximilian_hoedl1 » Fri Mar 20, 2020 3:36 pm

2 Replies

4041 Views

Last post by maximilian_hoedl1
Mon Mar 23, 2020 9:40 am
phase in PROCAR for LORBIT=12

Last post by xiaoming_wang « Tue Mar 10, 2020 8:00 pm
Replies: 3
by xiaoming_wang » Mon Feb 10, 2020 6:12 am

3 Replies

3689 Views

Last post by xiaoming_wang
Tue Mar 10, 2020 8:00 pm
Partial Pair correlation functions

Last post by henrique_miranda « Wed Mar 04, 2020 9:24 am
Replies: 2
by powert » Thu Jul 06, 2017 8:42 pm

2 Replies

3118 Views

Last post by henrique_miranda
Wed Mar 04, 2020 9:24 am
Question about phases in PROCAR

Last post by xiaoming_wang « Wed Mar 04, 2020 4:52 am
Replies: 6
by tomic » Fri Aug 23, 2013 3:42 pm

6 Replies

6268 Views

Last post by xiaoming_wang
Wed Mar 04, 2020 4:52 am
Starting an unconstrained collinear magnetism calculation from a pre-converged constrained calculation

Last post by henrique_miranda « Tue Feb 25, 2020 1:19 pm
Replies: 1
by mdh1992 » Tue Feb 25, 2020 9:51 am

1 Replies

2833 Views

Last post by henrique_miranda
Tue Feb 25, 2020 1:19 pm
Binding Energy in Hybrid system

Last post by martin.schlipf « Wed Feb 12, 2020 7:39 am
Replies: 10
by SKM » Fri Jan 10, 2020 3:00 am

10 Replies

6129 Views

Last post by martin.schlipf
Wed Feb 12, 2020 7:39 am
B3LYP issue: AGGAC vs. ALDAC

Last post by martin.schlipf « Thu Feb 06, 2020 3:56 pm
Replies: 1
by kich2018 » Fri Jan 31, 2020 5:24 am

1 Replies

2235 Views

Last post by martin.schlipf
Thu Feb 06, 2020 3:56 pm
force and energy change after static calculation

Last post by SKM « Fri Jan 31, 2020 2:12 am
Replies: 6
by mariesto » Thu Apr 09, 2009 11:16 pm

6 Replies

5788 Views

Last post by SKM
Fri Jan 31, 2020 2:12 am
Query on hydrogen adsorption energy

Last post by surinder « Mon Jan 27, 2020 6:56 am
Replies: 2
by surinder » Tue Jan 21, 2020 1:41 pm

2 Replies

3427 Views

Last post by surinder
Mon Jan 27, 2020 6:56 am
(NiO example) need help with the J2 calculation

Last post by taishan@mit.edu « Sat Jan 25, 2020 10:22 pm
Replies: 4
by taishan@mit.edu » Sun Jan 19, 2020 8:55 pm

4 Replies

3694 Views

Last post by taishan@mit.edu
Sat Jan 25, 2020 10:22 pm
which is a more reasonable way to control unpaired electrons ?

Last post by martin.schlipf « Thu Jan 23, 2020 9:57 am
Replies: 2
by zongtan_fang1 » Sun Jan 05, 2020 3:44 am

2 Replies

3040 Views

Last post by martin.schlipf
Thu Jan 23, 2020 9:57 am
how to obtain all-electron charge distribution

Last post by martin.schlipf « Thu Jan 23, 2020 9:26 am
Replies: 1
by monty-wang » Thu Jan 02, 2020 1:38 pm

1 Replies

2235 Views

Last post by martin.schlipf
Thu Jan 23, 2020 9:26 am
Why did GGA+U give different energies with the same input?

Last post by rolando_saniz1 « Wed Jan 22, 2020 2:17 pm
Replies: 3
by zongtan_fang1 » Tue Dec 17, 2019 5:07 pm

3 Replies

3069 Views

Last post by rolando_saniz1
Wed Jan 22, 2020 2:17 pm
job restart

Last post by SKM « Thu Dec 19, 2019 3:20 am
Replies: 1
by MemDFT » Sat Jul 27, 2019 12:57 am

1 Replies

3077 Views

Last post by SKM
Thu Dec 19, 2019 3:20 am
Adaptively Compressed Exchange Operator

Last post by merzuk.kaltak « Mon Dec 16, 2019 2:56 pm
Replies: 1
by baranas » Wed Apr 10, 2019 11:03 am

1 Replies

2570 Views

Last post by merzuk.kaltak
Mon Dec 16, 2019 2:56 pm
Correct KPOINT mesh for Relaxation

Last post by guiyang_huang1 « Fri Nov 15, 2019 7:36 pm
Replies: 2
by cameronu » Mon Oct 14, 2019 12:24 pm

2 Replies

3118 Views

Last post by guiyang_huang1
Fri Nov 15, 2019 7:36 pm
About the problem of the convergence of HSE06

Last post by guiyang_huang1 « Fri Nov 15, 2019 7:31 pm
Replies: 3
by VASP001 » Fri Sep 06, 2019 2:18 pm

3 Replies

5337 Views

Last post by guiyang_huang1
Fri Nov 15, 2019 7:31 pm
Non Collinear magnetism

Last post by martin.schlipf « Fri Nov 15, 2019 8:47 am
Replies: 1
by madhu_menon1 » Tue Nov 12, 2019 3:42 pm

1 Replies

2412 Views

Last post by martin.schlipf
Fri Nov 15, 2019 8:47 am

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