Re: [QE-users] error message: wrong offset

2020-05-13 Thread Paolo Giannozzi
e this by looking inside of the pseudo). > > > Cheers, > > Iurii > > > -- > *From:* users on behalf of > Paolo Giannozzi > *Sent:* Wednesday, May 13, 2020 7:44:26 AM > *To:* Quantum ESPRESSO users Forum > *Subject:* Re: [QE-u

Re: [QE-users] error message: wrong offset

2020-05-13 Thread Timrov Iurii
nside of the pseudo). Cheers, Iurii From: users on behalf of Paolo Giannozzi Sent: Wednesday, May 13, 2020 7:44:26 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] error message: wrong offset On Tue, May 12, 2020 at 10:24 PM Timrov Iurii mailto:

Re: [QE-users] error message: wrong offset

2020-05-12 Thread Paolo Giannozzi
ent:* Tuesday, May 12, 2020 7:24:37 PM > *To:* Quantum ESPRESSO users Forum > *Cc:* Timrov Iurii > *Subject:* Re: [QE-users] error message: wrong offset > > I did check the cutoff, still the same error. > > Adrian Popescu > Postdoctoral researcher > Department of Physics &g

Re: [QE-users] error message: wrong offset

2020-05-12 Thread Timrov Iurii
334 From: Adrian Popescu Sent: Tuesday, May 12, 2020 7:24:37 PM To: Quantum ESPRESSO users Forum Cc: Timrov Iurii Subject: Re: [QE-users] error message: wrong offset I did check the cutoff, still the same error. Adrian Popescu Postdoctoral researcher Department of Physics Univers

Re: [QE-users] error message: wrong offset

2020-05-12 Thread Adrian Popescu
Iurii Timrov > >> Postdoctoral Researcher > >> STI - IMX - THEOSand NCCR - MARVEL > >> Swiss Federal Institute of Technology Lausanne (EPFL) > >> CH-1015 Lausanne, Switzerland > >> +41 21 69 34 881 > >> http://people.epfl.ch/265334 > >> -

Re: [QE-users] error message: wrong offset

2020-05-12 Thread Nicola Marzari
*Sent:* Tuesday, May 12, 2020 5:55:05 PM *To:* users@lists.quantum-espresso.org *Subject:* [QE-users] error message: wrong offset Hello, I am trying to run a scf calculation for europium with spin-orbit coupling and LDA+U and I get the following error: from offset_atom_wfc: error # wrong offset

Re: [QE-users] error message: wrong offset

2020-05-12 Thread Nicola Marzari
/265334 *From:* users on behalf of Adrian Popescu *Sent:* Tuesday, May 12, 2020 5:55:05 PM *To:* users@lists.quantum-espresso.org *Subject:* [QE-users] error message: wrong offset Hello, I am trying to run a scf calculation

Re: [QE-users] error message: wrong offset

2020-05-12 Thread Adrian Popescu
tzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 > -- > *From:* users on behalf of > Adrian Popescu > *Sent:* Tuesday, May 12, 2020 5:55:05 PM > *To:* users@lists.quantum-espresso.org > *Subject:* [QE-users] error message: wrong offset >

Re: [QE-users] error message: wrong offset

2020-05-12 Thread Timrov Iurii
, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Adrian Popescu Sent: Tuesday, May 12, 2020 5:55:05 PM To: users@lists.quantum-espresso.org Subject: [QE-users] error message: wrong offset Hello, I am trying to run a scf calculation

[QE-users] error message: wrong offset

2020-05-12 Thread Adrian Popescu
Hello, I am trying to run a scf calculation for europium with spin-orbit coupling and LDA+U and I get the following error: from offset_atom_wfc: error # wrong offset I see from the archived posts that this may be caused by the pseudopotential not containing the wave functions information.