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Pseudopotentials and PAW datasets
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- Marking answers for solved issues
by pouillon » Fri Aug 09, 2013 12:56 pm - 0 Replies
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Fri Aug 09, 2013 12:56 pm
- Marking answers for solved issues
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- Pseudopotentials and alchemy [SOLVED]
by Nahasamapetilah » Wed May 02, 2018 6:11 pm - 4 Replies
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Fri May 11, 2018 10:24 am
- Pseudopotentials and alchemy [SOLVED]
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- PAW bands calculation stops writing [SOLVED]
by Nahasamapetilah » Tue Apr 17, 2018 2:15 pm - 2 Replies
- 66 Views
- Last post by Nahasamapetilah
Thu Apr 19, 2018 2:18 pm
- PAW bands calculation stops writing [SOLVED]
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- MettaGGA functionals and associated pseudopotentials
by Hola » Tue Apr 03, 2018 12:01 pm - 0 Replies
- 35 Views
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Tue Apr 03, 2018 12:01 pm
- MettaGGA functionals and associated pseudopotentials
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- Problem running PAW with HF exchange / hybrid functional
by cgs12 » Fri Aug 11, 2017 8:19 pm
- 1 Replies
- 183 Views
- Last post by LeonardFlaherty
Wed Jan 17, 2018 8:24 am
- Problem running PAW with HF exchange / hybrid functional
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- Calculation of energy of diatomic molecules
by oav7459 » Tue Jan 16, 2018 11:52 am - 0 Replies
- 56 Views
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Tue Jan 16, 2018 11:52 am
- Calculation of energy of diatomic molecules
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- Partial waves and projectors in AtomPAW [SOLVED]
by elchatz » Wed Oct 25, 2017 11:06 am - 2 Replies
- 176 Views
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Fri Nov 03, 2017 6:29 pm
- Partial waves and projectors in AtomPAW [SOLVED]
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- pspheads.F90 error on PAW dataset (xml files) [SOLVED]
by AlexandrePy » Tue Oct 03, 2017 9:03 pm
- 1 Replies
- 126 Views
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Wed Oct 04, 2017 6:24 pm
- pspheads.F90 error on PAW dataset (xml files) [SOLVED]
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- How can I get virtual crystal approximation
by Mutta » Sun Oct 31, 2010 6:10 am - 4 Replies
- 2718 Views
- Last post by mverstra
Tue Oct 03, 2017 3:03 pm
- How can I get virtual crystal approximation
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- Can I mix different PAW atomic data from GPAW code
by andreichibisov » Fri Jun 07, 2013 12:20 pm - 5 Replies
- 1441 Views
- Last post by harada57
Wed Aug 09, 2017 10:33 am
- Can I mix different PAW atomic data from GPAW code
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- FAT-band and orientation
by zintlphase » Mon Jul 31, 2017 10:02 pm - 0 Replies
- 105 Views
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Mon Jul 31, 2017 10:02 pm
- FAT-band and orientation
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- How to use GLLBSC function in ABINIT
by jinling » Mon Jul 03, 2017 3:38 pm - 0 Replies
- 85 Views
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Mon Jul 03, 2017 3:38 pm
- How to use GLLBSC function in ABINIT
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- how to generate local pseudopotentials?
by jiayudai » Thu Jun 15, 2017 5:09 pm - 0 Replies
- 160 Views
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Thu Jun 15, 2017 5:09 pm
- how to generate local pseudopotentials?
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- Core level in the valence
by elchatz » Mon May 22, 2017 2:49 pm - 0 Replies
- 110 Views
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Mon May 22, 2017 2:49 pm
- Core level in the valence
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- question about extension_switch in ONCVPSP pseudos
by gregory » Thu Mar 09, 2017 5:50 pm - 1 Replies
- 289 Views
- Last post by setten
Thu May 11, 2017 12:02 pm
- question about extension_switch in ONCVPSP pseudos
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- different PPs for same atom type [SOLVED]
by kdd » Tue May 02, 2017 1:15 pm - 1 Replies
- 254 Views
- Last post by mverstra
Tue May 09, 2017 10:59 pm
- different PPs for same atom type [SOLVED]
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- GaAs wurtzite
by aaaa202 » Tue Nov 03, 2015 12:53 pm
- 21 Replies
- 5763 Views
- Last post by ilukacevic
Fri Mar 17, 2017 9:25 am
- GaAs wurtzite
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- Compensation charge over fine fft grid in nscf run with PAW
by thanusit » Thu Mar 16, 2017 6:27 am
- 0 Replies
- 150 Views
- Last post by thanusit
Thu Mar 16, 2017 6:27 am
- Compensation charge over fine fft grid in nscf run with PAW
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- InAs band structure
by aaaa202 » Tue Oct 27, 2015 3:13 pm
- 18 Replies
- 9096 Views
- Last post by shalom
Wed Mar 01, 2017 6:11 pm
- InAs band structure
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- Projectors in psp8
by feraguig » Thu Feb 02, 2017 7:20 pm - 1 Replies
- 432 Views
- Last post by ebousquet
Thu Feb 09, 2017 11:14 am
- Projectors in psp8
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- fully-relativistic PP generation using ATOMIC. [SOLVED]
by jiayudai » Wed Dec 07, 2016 8:12 pm - 3 Replies
- 528 Views
- Last post by ebousquet
Fri Jan 13, 2017 12:42 pm
- fully-relativistic PP generation using ATOMIC. [SOLVED]
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- WARNING info of the output file using PAW + LDA
by yzk » Wed Dec 21, 2016 9:51 am - 2 Replies
- 302 Views
- Last post by yzk
Mon Dec 26, 2016 9:09 am
- WARNING info of the output file using PAW + LDA
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- SCF convergence problem with one anion in a box
by dyu » Wed Nov 16, 2016 3:53 pm - 1 Replies
- 388 Views
- Last post by gmatteo
Mon Dec 19, 2016 11:09 pm
- SCF convergence problem with one anion in a box
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- Silicon PAW GGS PBE pawio_print_ij: WARNINGs
by jennydaman » Tue Dec 13, 2016 11:16 pm - 1 Replies
- 1032 Views
- Last post by ebousquet
Thu Dec 15, 2016 8:47 pm
- Silicon PAW GGS PBE pawio_print_ij: WARNINGs
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- JTH PAW Atomic Data file for N [SOLVED]
by dyu » Fri Nov 11, 2016 5:32 pm - 2 Replies
- 716 Views
- Last post by guolingju
Wed Nov 16, 2016 5:57 am
- JTH PAW Atomic Data file for N [SOLVED]
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