Dear QE users *Summary:* I am attempting a wave-function energy convergence on my Iron containing compound, but I am have confusing errors that include lack of electronic convergence, and the statement "g-vectors missing." The suggested density cut-off is really high for Iron. I think this may have some thing to do with the errors.
*General:* I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are: Li.pbe-s-kjpaw_psl.0.2.1.UPF Fe.pbe-spn-kjpaw_psl.0.2.1.UPF O.pbe-n-kjpaw_psl.0.1.UPF The general script I use to make my input files and run them is: #!/bin/bash ################################################## # This is a e-cut convergence for a wave function # of a cell of LiFeO2. $ECUT is in Ry. ################################################## for ECUT in 50 70 80 90 100 110 120 130 140 150 160 do rm -rf ./scratch/* cat > LiFeO2_ec$ECUT.in << EOF &CONTROL title = 'LiFeO2ECUTtest', calculation = 'vc-relax', pseudo_dir = '../pot', outdir = './scratch', prefix = 'lifeo2ecut', etot_conv_thr = 1.0D-5, forc_conv_thr = 1.0D-4 / &SYSTEM ibrav = 8, a = 5.51600, b = 6.41390, c = 5.07890, nat = 16, ntyp = 3, starting_magnetization(1) = 0, starting_magnetization(2) = 6, starting_magnetization(3) = 0, ecutwfc = $ECUT, nspin = 2, occupations = 'smearing', smearing = 'gaussian', degauss = 2.0D-2 / &ELECTRONS mixing_beta = 0.7, electron_maxstep = 200, conv_thr = 1.D-8 / &IONS ion_dynamics = 'bfgs' / &CELL cell_dynamics = 'bfgs', cell_dofree = 'xyz' / ATOMIC_SPECIES Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS (crystal) ... ... .. K_POINTS (gamma) EOF echo $ECUT running... mpirun -np 4 pw.x -nt 4 -nd 4 <LiFeO2_ec$ECUT.in> LiFeO2_ec$ECUT.out echo $ECUT finished I am essentially just running my LiFeO2 variable cell relaxtion at 50, 70, 80, 90, 100, 110, 120, 130, 140, 150, and 160 Ry. My problems are arising from some of the individual calculations not completing properly. Wave-function cut-offs of 50 Ry and 70 Ry do not converge electronically (the calculation reaches the max electron step w/o converging) which makes sense because they are small basis sets comparatively. The calculation for a cut-off 80 Ry does converge. However, for a cut-off 90, the relaxtion converges, but for the final single point calculation done at the end with the new cell parameters, the calculation stops with the error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine ggen (2): g-vectors missing ! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% the cut-offs of 100, 110, 120, and 130 all work fine, but the the calculation with a wave function cut-off of 140 Ry again gives me the same "g-vectors missing" error. Then for a cut-off of 150 Ry, the calculation will again not converge electronically, but the calculation will converge with a wave-function cut-off of 160 Ry. The suggested wave-function and density cut-off for Lithium are 78 and 355 Ry respectively, and for Oxygen it is 47 and 187 Ry. While for Iron it is 64 and 782 Ry(???) So it makes sense as why a wave-function cut-off of 50 and 70 Ry would not converge, but I am not entirely sure why there are problems at 90, 140, and 150 Ry. I have not changed the default density cut-off yet, so the density cut-off for eat calculation is just 4x the wave-function cut-off at this point. I haven't done much with the density cut-off, but I think that might be where some of the issues are coming from. The suggested cut-offs for Lithium and Oxygen seem normal, but the density cut-off for Iron seems really really high. It is about 13x higher than the wave function cut-off. Is it supposed to be this high, or is it a typo. I have tried doing a calculation with this high of a density cut-off, and It either takes too long or gives me a "too many g-vectors" error. There just seems like there is something off about the Iron PAW potential that I am not getting. Any help would be appreciated. I have atompaw compiled so I'm not gonna shy away from making a new potential, but I am not well versed in making psuedopotentials and I will probably be more inclined to make one from the data sets already on the atompaw website. *Summary Again:* I am attempting a wave-function energy convergence on my Iron containing compound, but I am have confusing errors that include lack of electronic convergence, and the statement "g-vectors missing." The suggested density cut-off is really high for Iron. I think this may have some thing to do with the errors. Again any help would be much appreciated ---------------------------------------------------------------------------------------------------------------- Joshua D. Davis Graduate Assistant Department of Chemistry Michigan State University 578 S. Shaw Lane, room 432 East Lansing, MI 48824 -----------------------------------------------------------------------------------------------------------------
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