Thanks for the tip. I'd only tried up to about a hundred in my tests, I'll start looking even higher. I attempted this over the weekend on my (old!) desktop, but found I will have to wait a week or two until I get cluster access before I can check and see if it was the only issue.
Thanks, John On Sat, Nov 19, 2016 at 2:34 AM, Paolo Giannozzi <[email protected]> wrote: > Not sure this is the (only) problem, but 35 Ry for norm-conserving Iron > with semicore states is way too small. 200-300 Ry is a more appropriate > cutoff. > > Paolo > > On Sat, Nov 19, 2016 at 12:25 AM, John Bilgerman <[email protected]> > wrote: > >> Hi, >> >> I've been banging my head against this and cannot find what is likely a >> silly mistake despite many tests and lots of reading. >> >> I'm trying to optimize the (known) structure of NaFePO4 as a test. I'm >> starting from the experimental crystal structure, so the drastic collapse >> of the unit cell to < 1/2 suggests an issue. >> >> I know the common problem is inputing the structure wrong, but I've done >> my best (and sanity-checked the input/output files with Xcrysden). >> >> I'm new to QE, any help would be appreciated. >> >> Input file: >> &CONTROL >> calculation = 'vc-relax' , >> restart_mode = 'from_scratch' , >> outdir = './' , >> wfcdir = './scratch' , >> pseudo_dir = './pseudo' , >> disk_io = 'default' , >> verbosity = 'high' , >> / >> &SYSTEM >> ibrav = 8, >> space_group = 62 , >> A = 9.001 , >> B = 6.874 , >> C = 5.052 , >> cosAB = 0 , >> cosAC = 0 , >> cosBC = 0 , >> nat = 6, >> ntyp = 4, >> ecutwfc = 35 , >> ecutrho = 140 , >> occupations = 'smearing' , >> degauss = 0.02 , >> smearing = 'gaussian' , >> nspin = 2 , >> starting_magnetization(1) = 0.7, >> starting_magnetization(2) = 0, >> starting_magnetization(3) = 0, >> starting_magnetization(4) = 0, >> noncolin = .false. , >> / >> &ELECTRONS >> diagonalization = 'david' , >> / >> &IONS >> / >> &CELL >> / >> ATOMIC_SPECIES >> Fe 55.00000 Fe.pbe-sp-hgh.upf >> P 30.00000 P.pbe-hgh.upf >> Na 22.00000 Na.pbe-sp-hgh.upf >> O 16.00000 O.pbe-hgh.upf >> ATOMIC_POSITIONS crystal_sg >> Fe 4a >> P 4c 0.17585 0.46447 >> Na 4c 0.34999 0.9702 >> O 8d 0.1212 0.0682 0.3177 >> O 8d 0.3486 0.25 0.4561 >> O 8d 0.1154 0.25 0.7507 >> K_POINTS automatic >> 2 3 4 1 1 1 >> >> >> The relevant parts of the CIF file for the structure are: >> ... >> _cell_length_a 9.001(8) >> _cell_length_b 6.874(3) >> _cell_length_c 5.052(4) >> _cell_angle_alpha 90. >> _cell_angle_beta 90. >> _cell_angle_gamma 90. >> _cell_volume 312.58 >> _cell_formula_units_Z 4 >> _symmetry_space_group_name_H-M 'P n m a' >> _symmetry_Int_Tables_number 62 >> ... >> Fe1 Fe2+ 4 a 0 0 0 . 1. 0 >> P1 P5+ 4 c 0.17585(4) 0.25 0.46447(8) . 1. 0 >> Na1 Na1+ 4 c 0.34999(9) 0.25 0.9702(2) . 1. 0 >> O1 O2- 8 d 0.1212(1) 0.0682(1) 0.3177(2) . 1. 0 >> O2 O2- 4 c 0.3486(1) 0.25 0.4561(2) . 1. 0 >> O3 O2- 4 c 0.1154(1) 0.25 0.7507(2) . 1. 0 >> ... >> >> John >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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