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Orbitals calculation in MD-simulations

Last post by merzuk.kaltak « Mon Mar 30, 2020 12:56 pm
Replies: 3
by Dragonling » Tue Mar 24, 2020 5:27 pm

3 Replies

34 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 12:56 pm
"Planned" vs "present" VASP6 features, automatic params for hybrid functionals

Last post by merzuk.kaltak « Mon Mar 30, 2020 12:48 pm
Replies: 1
by mkhorton » Fri Feb 07, 2020 12:35 am

1 Replies

170 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 12:48 pm
vasp/5.5.4-omc submission script

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:44 am
Replies: 1
by nicola_zagni » Wed Mar 11, 2020 1:07 pm

1 Replies

11 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:44 am
AFM and magnetic constraint

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:38 am
Replies: 1
by chandani_nandadasa1 » Sun Mar 29, 2020 8:55 pm

1 Replies

20 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:38 am
Unit in CVTOT

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:36 am
Replies: 1
by leo_ma55 » Thu Mar 12, 2020 10:41 am

1 Replies

28 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:36 am
help! trying to generate band structure of my system

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:33 am
Replies: 1
by wenkai_zhang » Mon Feb 10, 2020 5:18 pm

1 Replies

108 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:33 am
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

2109 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

246 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

45 Views

Last post by maximilian_hoedl1
Mon Mar 23, 2020 9:40 am
How to select the KPOINT in BSEFATBAND file compatible with high symmetry loop in band structure?

Last post by longjun_xiang1 « Mon Mar 16, 2020 10:17 am

by longjun_xiang1 » Mon Mar 16, 2020 10:17 am

0 Replies

57 Views

Last post by longjun_xiang1
Mon Mar 16, 2020 10:17 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

321 Views

Last post by xiaoming_wang
Tue Mar 10, 2020 8:00 pm
Help with NEB (VTST)

Last post by lavrenty_gutsev « Thu Mar 05, 2020 10:15 am
Replies: 2
by lavrenty_gutsev » Mon Mar 02, 2020 12:03 pm

2 Replies

111 Views

Last post by lavrenty_gutsev
Thu Mar 05, 2020 10:15 am
test charge for electrostatic potential

Last post by vga_fh « Thu Mar 05, 2020 1:41 am

by vga_fh » Thu Mar 05, 2020 1:41 am

0 Replies

75 Views

Last post by vga_fh
Thu Mar 05, 2020 1:41 am
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

392 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

1260 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

123 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

397 Views

Last post by martin.schlipf
Wed Feb 12, 2020 7:39 am
adsorption energy is too high when using optb88 correction

Last post by weiwen_pu « Mon Feb 10, 2020 3:16 pm

by weiwen_pu » Mon Feb 10, 2020 3:16 pm

0 Replies

76 Views

Last post by weiwen_pu
Mon Feb 10, 2020 3:16 pm
Colossal total drifts of values ~0.5 eV/A

Last post by vasilii « Fri Feb 07, 2020 1:16 pm

by vasilii » Fri Feb 07, 2020 1:16 pm

0 Replies

94 Views

Last post by vasilii
Fri Feb 07, 2020 1:16 pm
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

123 Views

Last post by martin.schlipf
Thu Feb 06, 2020 3:56 pm

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