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 2524 days ago

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

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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 32 days ago

1 Replies

44 Views

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 208 days ago

4 Replies

464 Views

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 31 days ago

2 Replies

86 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 62 days ago

1 Replies

60 Views

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 103 days ago

8 Replies

1108 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 104 days ago

2 Replies

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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 103 days ago

0 Replies

95 Views

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 210 days ago

4 Replies

523 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 343 days ago
30 Replies

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Last post by andyamygto
Wed Feb 26, 2020 3:20 am
Reading psml pseudodojo potentials with spin-orbit

Last post by tsirkin « Wed Jan 29, 2020 5:44 pm

by tsirkin » Wed Jan 29, 2020 5:44 pm
This topic was posted 160 days ago

0 Replies

557 Views

Last post by tsirkin
Wed Jan 29, 2020 5:44 pm
l-projected spectral function in LDA+DMFT (CTQMC)

Last post by ramsamojkewat « Sat Nov 16, 2019 7:45 am

by ramsamojkewat » Sat Nov 16, 2019 7:45 am
This topic was posted 234 days ago

0 Replies

170 Views

Last post by ramsamojkewat
Sat Nov 16, 2019 7:45 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 333 days ago

2 Replies

418 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 294 days ago

1 Replies

213 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 298 days ago

0 Replies

183 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 358 days ago

2 Replies

356 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 446 days ago

1 Replies

648 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 1061 days ago

2 Replies

2210 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 461 days ago

1 Replies

529 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 494 days ago

1 Replies

514 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 564 days ago

0 Replies

619 Views

Last post by ryne60
Fri Dec 21, 2018 9:16 am
--- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_rank

Last post by torrent « Fri Dec 14, 2018 6:06 pm
Replies: 1
by pauwawa87 » Mon Dec 10, 2018 8:00 am
This topic was posted 575 days ago

1 Replies

519 Views

Last post by torrent
Fri Dec 14, 2018 6:06 pm
Parameter disagreement [SOLVED]

Last post by woffermans « Thu Nov 15, 2018 12:55 pm
Replies: 2
by woffermans » Tue Nov 06, 2018 9:31 am
This topic was posted 609 days ago

2 Replies

918 Views

Last post by woffermans
Thu Nov 15, 2018 12:55 pm
PAW dataset and spin polarized calculations [SOLVED]

Last post by rajaraman « Sat Oct 27, 2018 12:25 pm
Replies: 3
by rajaraman » Sun Sep 23, 2018 8:26 am
This topic was posted 653 days ago

3 Replies

1493 Views

Last post by rajaraman
Sat Oct 27, 2018 12:25 pm
fully-relativistic PP generation using ATOMIC. [SOLVED]

Last post by jbeuken « Wed Aug 15, 2018 11:11 am
Replies: 8
by jiayudai » Wed Dec 07, 2016 7:12 pm
This topic was posted 1308 days ago

8 Replies

7564 Views

Last post by jbeuken
Wed Aug 15, 2018 11:11 am
problem reading xml ONCV PSPs in abinit-8.8.2?

Last post by setten « Wed Aug 15, 2018 10:06 am
Replies: 2
by sartyukhin » Sun Jun 03, 2018 5:23 am
This topic was posted 765 days ago

2 Replies

1962 Views

Last post by setten
Wed Aug 15, 2018 10:06 am

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