Re: [QE-users] wrong offset
> Would any pseudo of the ONCV_PBE collection give the same result? It is possible to regenerate ONCV pseudopotentials and include atomic functions in the pseudpotential file, and the PW code will work. > Would any norm-conserving pseudo behave in the same way? It depends whether those pseudos contain or not the atomic functions. For example, in the PseudoDOJO library the NC PPs contain the atomic functions. Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of José Carlos Conesa Cegarra Sent: Thursday, November 19, 2020 1:48:20 PM To: Paolo Giannozzi; Quantum ESPRESSO users Forum Subject: Re: [QE-users] wrong offset Thanks for the indication. Would any pseudo of the ONCV_PBE collection give the same result? Would any norm-conserving pseudo behave in the same way? all hte best, José C. Conesa El 19/11/2020 a las 10:21, Paolo Giannozzi escribió: On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa mailto:jccon...@icp.csic.es>> wrote: Error in routine offset_atom_wfc (1): wrong offset Which may be the reason? V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -- José C. Conesa Research Professor Instituto de Catálisis y Petroleoquímica, CSIC Marie Curie, 2; Campus de Cantoblanco 28028 Madrid (Spain) Telef. +34 915854766 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] relax calculations of antiferromagnetic slab
Hi, I am doing a relax type calculation on a (010) slab of FeOOH. In literature it was mentioned that it is an antiferromagnetic with local magnetic moments on Fe ions alternating along cell b axis & with moments aligned parallel to cell c axis (PHYSICAL REVIEW B 79, 165101 2009 ) . ALso it is a charge transfer insulator with band gap 2.5 ev. What changes do I make to my input file to get these features correctly? Thanks in advance. ___ &CONTROL calculation = 'relax' etot_conv_thr = 1.40d-03 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'goethite' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' ! restart_mode = 'restart' / &SYSTEM degauss = 2.2049585400d-02 ecutrho = 1.08d+03 ecutwfc = 9.00d+01 ibrav = 0 nat = 140 nspin = 2 ntyp = 3 occupations = 'smearing' smearing = 'cold' starting_magnetization(1) = 3.125000d-01 starting_magnetization(2) = 1.00d-01 starting_magnetization(3) = 1.00d-01 / &ELECTRONS conv_thr = 2.80d-08 electron_maxstep = 80 mixing_beta = 4.00d-01 / ATOMIC_SPECIES Fe 55.847 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Fe 0.249756 0.2143239887 0.3553489986 Fe 0.249756 0.4415967069 0.3553489986 Fe 0.583127 0.2143239887 0.3553489986 Fe 0.583127 0.4415967069 0.3553489986 Fe 0.916499 0.2143239887 0.3553489986 Fe 0.916499 0.4415967069 0.3553489986 Fe 0.249756 0.1265851132 0.8553490524 Fe 0.249756 0.3538578314 0.8553490524 Fe 0.583127 0.1265851132 0.8553490524 Fe 0.583127 0.3538578314 0.8553490524 Fe 0.916499 0.1265851132 0.8553490524 Fe 0.916499 0.3538578314 0.8553490524 Fe 0.083616 0.0129487296 0.6446510094 Fe 0.083616 0.2402214478 0.6446510094 Fe 0.416987 0.0129487296 0.6446510094 Fe 0.416987 0.2402214478 0.6446510094 Fe 0.750358 0.0129487296 0.6446510094 Fe 0.750358 0.2402214478 0.6446510094 Fe 0.083616 0.1006876051 0.1446509557 Fe 0.083616 0.3279603233 0.1446509557 Fe 0.416987 0.1006876051 0.1446509557 Fe 0.416987 0.3279603233 0.1446509557 Fe 0.750358 0.1006876051 0.1446509557 Fe 0.750358 0.3279603233 0.1446509557 H0.083616 0.0900496641 0.4090589851 H0.083616 0.3173223824 0.4090589851 H0.416987 0.0900496641 0.4090589851 H0.416987 0.3173223824 0.4090589851 H0.750358 0.0900496641 0.4090589851 H0.750358 0.3173223824 0.4090589851 H0.083616 0.0235867195 0.9090589394 H0.083616 0.2508594377 0.9090589394 H0.416987 0.0235867195 0.9090589394 H0.416987 0.2508594377 0.9090589394 H0.750358 0.0235867195 0.9090589394 H0.750358 0.2508594377 0.9090589394 H0.249756 0.1372231031 0.5909410230 H0.249756 0.3644958213 0.5909410230 H0.583127 0.1372231031 0.5909410230 H0.583127 0.3644958213 0.5909410230 H0.916499 0.1372231031 0.5909410230 H0.916499 0.3644958213 0.5909410230 H0.249756 0.2036859987 0.0909409692 H0.249756 0.4309587660 0.0909409692 H0.583127 0.2036859987 0.0909409692 H0.583127 0.4309587660 0.0909409692 H0.916499 0.2036859987 0.0909409692 H0.916499 0.4309587660 0.0909409692 O0.083616 0.1568801062 0.3042889987 O0.083616 0.3841528245 0.3042889987 O0.416987 0.1568801062 0.3042889987 O0.416987 0.3841528245 0.3042889987 O0.750358 0.1568801062 0.3042889987 O0.750358 0.3841528245 0.3042889987 O0.083616 0.1840289467 0.8042889530 O0.083616 0.4113016649 0.8042889530 O0.416987 0.1840289467
