Pseudopotentials and PAW datasets

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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 2758 days ago

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Last post by pouillon
Fri Aug 09, 2013 12:56 pm

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Reading psml pseudodojo potentials with spin-orbit

Last post by dbennett1994 « Fri Nov 20, 2020 11:35 am
Replies: 5
by tsirkin » Wed Jan 29, 2020 5:44 pm
This topic was posted 394 days ago

5 Replies

2325 Views

Last post by dbennett1994
Fri Nov 20, 2020 11:35 am
JTH PAW atomic datasets for Cr and Cu

Last post by ryne60 « Wed Nov 11, 2020 2:55 pm

by ryne60 » Wed Nov 11, 2020 2:55 pm
This topic was posted 107 days ago

0 Replies

971 Views

Last post by ryne60
Wed Nov 11, 2020 2:55 pm
LDA+DMFT(Spectral function for 5d +matsubara self-energies)

Last post by ebousquet « Tue Oct 06, 2020 3:26 pm
Replies: 1
by fngassam » Tue Sep 22, 2020 2:38 pm
This topic was posted 157 days ago

1 Replies

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Last post by ebousquet
Tue Oct 06, 2020 3:26 pm
H2 example with PAW pseudopotential and spinorbital effects

Last post by gmatteo « Fri Sep 25, 2020 6:20 pm
Replies: 2
by miro_ilias » Sun Jul 12, 2020 9:22 pm
This topic was posted 229 days ago

2 Replies

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Last post by gmatteo
Fri Sep 25, 2020 6:20 pm
l-projected spectral function in LDA+DMFT (CTQMC)

Last post by fngassam « Tue Sep 22, 2020 2:36 pm
Replies: 1
by ramsamojkewat » Sat Nov 16, 2019 7:45 am
This topic was posted 468 days ago

1 Replies

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Last post by fngassam
Tue Sep 22, 2020 2:36 pm
The eigenvector with band 1 has zero norm

Last post by jbeuken « Fri Jul 17, 2020 3:05 pm
Replies: 5
by miro_ilias » Sat Jul 11, 2020 2:32 pm
This topic was posted 230 days ago

5 Replies

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Last post by jbeuken
Fri Jul 17, 2020 3:05 pm
convert VASP POTCAR for Abinit

Last post by ebousquet « Thu Jul 16, 2020 4:07 pm
Replies: 5
by miro_ilias » Tue Jul 07, 2020 9:46 pm
This topic was posted 234 days ago

5 Replies

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Last post by ebousquet
Thu Jul 16, 2020 4:07 pm
Help with various Pseudopotential files read in

Last post by gmatteo « Thu Jul 02, 2020 2:43 am
Replies: 1
by Csun » Fri Jun 05, 2020 10:08 pm
This topic was posted 266 days ago

1 Replies

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Last post by gmatteo
Thu Jul 02, 2020 2:43 am
how to define symrel values for LDA+U calculations.

Last post by abgs01 « Mon Jun 29, 2020 12:21 pm
Replies: 4
by abgs01 » Thu Dec 12, 2019 12:35 pm
This topic was posted 442 days ago

4 Replies

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Last post by abgs01
Mon Jun 29, 2020 12:21 pm
DOJO Report and Hint explNtion

Last post by erichmond « Tue Jun 09, 2020 8:32 am
Replies: 2
by erichmond » Sat Jun 06, 2020 11:22 am
This topic was posted 265 days ago

2 Replies

456 Views

Last post by erichmond
Tue Jun 09, 2020 8:32 am
Potential problem with Lu JTH v1.1

Last post by ebousquet « Thu Jun 04, 2020 4:07 pm
Replies: 1
by andrewshyichuk » Wed May 06, 2020 7:53 pm
This topic was posted 296 days ago

1 Replies

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Last post by ebousquet
Thu Jun 04, 2020 4:07 pm
Where to find LDA and hybrid pseudopotentials

Last post by erichmond « Wed May 27, 2020 6:15 am
Replies: 8
by erichmond » Thu Mar 26, 2020 4:26 am
This topic was posted 337 days ago

8 Replies

1952 Views

Last post by erichmond
Wed May 27, 2020 6:15 am
Pseudopotential file pspxc not equal to input ixc [SOLVED]

Last post by andyamygto « Mon Mar 30, 2020 2:19 pm
Replies: 2
by andyamygto » Wed Mar 25, 2020 1:48 pm
This topic was posted 338 days ago

2 Replies

758 Views

Last post by andyamygto
Mon Mar 30, 2020 2:19 pm
Where to find LDA and hybrid pseudopotentials

Last post by erichmond « Thu Mar 26, 2020 4:25 am

by erichmond » Thu Mar 26, 2020 4:25 am
This topic was posted 337 days ago

0 Replies

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Last post by erichmond
Thu Mar 26, 2020 4:25 am
problem with paw input files

Last post by ebousquet « Tue Mar 03, 2020 4:53 pm
Replies: 4
by abgs01 » Tue Dec 10, 2019 1:41 pm
This topic was posted 444 days ago

4 Replies

1071 Views

Last post by ebousquet
Tue Mar 03, 2020 4:53 pm
DFPT phonon with soc problem:rhoijim must be allocated!

Last post by andyamygto « Wed Feb 26, 2020 3:20 am
Replies: 30
by onion2440 » Tue Jul 30, 2019 10:33 am
1

2
This topic was posted 577 days ago
30 Replies

4222 Views

Last post by andyamygto
Wed Feb 26, 2020 3:20 am
Big difference for Fermi energy between Abinit and VASP

Last post by NPike « Sun Oct 27, 2019 9:25 pm
Replies: 2
by onion2440 » Fri Aug 09, 2019 4:11 pm
This topic was posted 567 days ago

2 Replies

1047 Views

Last post by NPike
Sun Oct 27, 2019 9:25 pm
Pseudopotential for Pr element with f orbital forzen at core

Last post by ebousquet « Sat Oct 26, 2019 9:39 pm
Replies: 1
by sbphys » Tue Sep 17, 2019 10:44 pm
This topic was posted 528 days ago

1 Replies

556 Views

Last post by ebousquet
Sat Oct 26, 2019 9:39 pm
Pr pseudopotential with f state forzen in core

Last post by sbphys « Fri Sep 13, 2019 5:47 pm

by sbphys » Fri Sep 13, 2019 5:47 pm
This topic was posted 532 days ago

0 Replies

809 Views

Last post by sbphys
Fri Sep 13, 2019 5:47 pm
input file

Last post by hameed1987 « Tue Jul 23, 2019 12:44 pm
Replies: 2
by hameed1987 » Mon Jul 15, 2019 8:44 pm
This topic was posted 592 days ago

2 Replies

739 Views

Last post by hameed1987
Tue Jul 23, 2019 12:44 pm
How to get the Hartwigsen-Goedecker-Hutter pseudopotentials [SOLVED]

Last post by ebousquet « Fri Apr 26, 2019 7:59 am
Replies: 1
by jlwindy » Thu Apr 18, 2019 7:01 am
This topic was posted 680 days ago

1 Replies

1040 Views

Last post by ebousquet
Fri Apr 26, 2019 7:59 am
Problem running PAW with HF exchange / hybrid functional

Last post by clickerheroesgame « Fri Apr 19, 2019 6:31 am
Replies: 2
by cgs12 » Fri Aug 11, 2017 8:19 pm
This topic was posted 1295 days ago

2 Replies

2618 Views

Last post by clickerheroesgame
Fri Apr 19, 2019 6:31 am
Pseudopotentials

Last post by ebousquet « Thu Apr 04, 2019 6:09 pm
Replies: 1
by wlsong » Wed Apr 03, 2019 10:52 am
This topic was posted 695 days ago

1 Replies

851 Views

Last post by ebousquet
Thu Apr 04, 2019 6:09 pm
low ecut for Cu, H, C, N, O

Last post by ebousquet « Fri Mar 01, 2019 4:59 pm
Replies: 1
by mdsimulationgroup » Fri Mar 01, 2019 2:59 pm
This topic was posted 728 days ago

1 Replies

864 Views

Last post by ebousquet
Fri Mar 01, 2019 4:59 pm
pw_ecut in JTH PAW dataset

Last post by ryne60 « Fri Dec 21, 2018 9:16 am

by ryne60 » Fri Dec 21, 2018 9:16 am
This topic was posted 798 days ago

0 Replies

1266 Views

Last post by ryne60
Fri Dec 21, 2018 9:16 am

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