Ground state

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Marking answers for solved issues

Last post by pouillon « Fri Aug 09, 2013 12:56 pm
Posted in Platform specific questions

by pouillon » Fri Aug 09, 2013 12:56 pm » in Platform specific questions
This topic was posted 2810 days ago

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Tolerance to allow the computation of the eigenvectors of the SCF cycle for a supercell

Last post by Salah « Mon Mar 29, 2021 7:32 am
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by Salah » Sat Mar 06, 2021 10:49 pm
This topic was posted 44 days ago

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Last post by Salah
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DOS, Hybrids and DEN calculations

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by lorenzo.sponza » Fri Mar 26, 2021 6:33 pm
This topic was posted 24 days ago

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Fri Mar 26, 2021 6:33 pm
Supercell with Europium impurity : Convergence problem [SOLVED]

Last post by jbouquiaux « Mon Jan 25, 2021 8:49 am
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by jbouquiaux » Mon Jan 18, 2021 11:08 am
This topic was posted 91 days ago

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KSS file not getting created

Last post by nsingh3 « Tue Dec 29, 2020 6:03 pm

by nsingh3 » Tue Dec 29, 2020 6:03 pm
This topic was posted 111 days ago

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Thermal conductivity calculation using abinit+phono3py

Last post by tangds « Tue Dec 29, 2020 1:47 pm
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by tangds » Sun Dec 20, 2020 6:47 am
This topic was posted 121 days ago

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Last post by tangds
Tue Dec 29, 2020 1:47 pm
How do you calculate defect formation energies?

Last post by gmatteo « Thu Dec 10, 2020 2:24 am
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by kalkm1 » Wed Nov 25, 2020 4:27 pm
This topic was posted 145 days ago

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scf convergence issue: isolated systems in PBE + halogen elements

Last post by ebousquet « Tue Dec 01, 2020 4:15 pm
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by marco.digennaro » Thu Nov 26, 2020 1:31 pm
This topic was posted 144 days ago

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Last post by ebousquet
Tue Dec 01, 2020 4:15 pm
How to accelerate convergence in ground state calculations? [SOLVED]

Last post by tangds « Thu Oct 08, 2020 8:56 am
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by tangds » Thu Sep 10, 2020 1:50 pm
This topic was posted 221 days ago

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Thu Oct 08, 2020 8:56 am
Segmentation fault - invalid memory reference error in abinit-8.10.3 when running ground state calculation [SOLVED]

Last post by shivaprasad « Thu Sep 24, 2020 6:15 am
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by shivaprasad » Sat Aug 08, 2020 8:08 pm
This topic was posted 254 days ago

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Thu Sep 24, 2020 6:15 am
Catastrophically heterogenous memory consumption in large GS run

Last post by jbde « Fri Aug 14, 2020 5:41 pm

by jbde » Fri Aug 14, 2020 5:41 pm
This topic was posted 248 days ago

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Last post by jbde
Fri Aug 14, 2020 5:41 pm
Smearing types [SOLVED]

Last post by cgs12 « Tue Aug 04, 2020 6:26 pm
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by cgs12 » Fri Jul 24, 2020 12:28 am
This topic was posted 270 days ago

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Plane Wave Decomposition of High Energy Orbtial

Last post by tdaworld « Wed Jul 29, 2020 2:58 pm

by tdaworld » Wed Jul 29, 2020 2:58 pm
This topic was posted 264 days ago

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Integer magnetic moment for half-metals

Last post by mhoffmann84 « Thu Jul 09, 2020 12:00 pm

by mhoffmann84 » Thu Jul 09, 2020 12:00 pm
This topic was posted 284 days ago

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Thu Jul 09, 2020 12:00 pm
Ground state calculation of HCP/FCC Co

Last post by mxwalbert « Fri Jun 19, 2020 1:16 pm

by mxwalbert » Fri Jun 19, 2020 1:16 pm
This topic was posted 304 days ago

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K-resolved projection of the eigenstates

Last post by CHILL « Sat Apr 04, 2020 6:39 pm
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by CHILL » Wed Mar 18, 2020 4:50 pm
This topic was posted 397 days ago

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Last post by CHILL
Sat Apr 04, 2020 6:39 pm
Failing to relax a 2D structure

Last post by CHILL « Tue Mar 17, 2020 1:53 pm
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by CHILL » Mon Jan 27, 2020 2:30 pm
This topic was posted 448 days ago

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Last post by CHILL
Tue Mar 17, 2020 1:53 pm
Determining xred, rprim, and shiftk

Last post by erichmond « Fri Mar 13, 2020 8:11 pm
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by erichmond » Wed Jan 29, 2020 2:43 am
This topic was posted 447 days ago

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Last post by erichmond
Fri Mar 13, 2020 8:11 pm
Relaxation, letting space group change [SOLVED]

Last post by jerkov « Thu Dec 19, 2019 8:57 pm
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by jerkov » Tue Nov 26, 2019 6:17 pm
This topic was posted 510 days ago

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Last post by jerkov
Thu Dec 19, 2019 8:57 pm
smearing for projected dos on angular momentum channels

Last post by Bibek Samal « Thu Nov 28, 2019 6:07 pm
Replies: 4
by bmatt » Sat Nov 15, 2014 11:28 pm
This topic was posted 2347 days ago

4 Replies

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Last post by Bibek Samal
Thu Nov 28, 2019 6:07 pm
Chksymbreak problem although cubic structure is symmetric

Last post by NPike « Wed Oct 16, 2019 5:19 pm
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by sbphys » Tue Sep 17, 2019 11:10 pm
This topic was posted 580 days ago

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Last post by NPike
Wed Oct 16, 2019 5:19 pm
relaxation of supercell different from primitive cell

Last post by fhssn1 « Sun Sep 15, 2019 6:55 am

by fhssn1 » Sun Sep 15, 2019 6:55 am
This topic was posted 583 days ago

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Last post by fhssn1
Sun Sep 15, 2019 6:55 am
Initialization of molecular dynamics run

Last post by gregory « Tue Aug 20, 2019 3:28 pm
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by natalie » Sat Jul 27, 2019 11:31 pm
This topic was posted 632 days ago

1 Replies

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Last post by gregory
Tue Aug 20, 2019 3:28 pm
Band gap of FeO using DFT+U calculations [SOLVED]

Last post by ketong « Sun Aug 18, 2019 2:21 pm
Replies: 4
by ketong » Thu Aug 01, 2019 9:36 am
This topic was posted 627 days ago

4 Replies

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Last post by ketong
Sun Aug 18, 2019 2:21 pm
How is the Fermi level defined in ABINIT

Last post by CHILL « Wed Aug 07, 2019 1:33 pm

by CHILL » Wed Aug 07, 2019 1:33 pm
This topic was posted 621 days ago

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932 Views

Last post by CHILL
Wed Aug 07, 2019 1:33 pm
The violation of the charge neutrality conditions

Last post by ebousquet « Mon Aug 05, 2019 10:39 am
Replies: 1
by MasoudMS » Sat Aug 03, 2019 9:25 pm
This topic was posted 625 days ago

1 Replies

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Last post by ebousquet
Mon Aug 05, 2019 10:39 am

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