[QE-users] Molecule/slab case isn't converging
Omer Mutasim
omermutasim at ymail.com
Thu Feb 17 07:34:19 CET 2022
Dear allGreeting 'm facing convergence issue with Nitro-phenol adsorbed on slab surface, SCF aren't converging Can you help me please ?Below is the input and output file:
&CONTROL calculation = "relax" prefix = 'xx' outdir = '/scratch' pseudo_dir = 'xx/' restart_mode = 'from_scratch' forc_conv_thr = 1.0e-03 etot_conv_thr = 1e-04 nstep = 999 tprnfor = .TRUE.
/
&SYSTEM ibrav = 0 ecutrho = 270 ecutwfc = 33 nat = 177 ntyp = 6 occupations='smearing',smearing='gaussian',degauss=0.005 vdw_corr = 'DFT-D3' nspin = 2 starting_magnetization(5) = 0.1 /&ELECTRONS conv_thr = 1e-06 electron_maxstep = 9999 mixing_mode ='local-TF' mixing_beta = 0.3
/
&IONS/
K_POINTS {automatic}2 2 1 0 0 0ATOMIC_SPECIESC 12.011 C.pbesol-n-kjpaw_psl.1.0.0.UPFH 1.00784 H.pbesol-rrkjus_psl.0.1.UPFO 15.9999 O.pbesol-n-kjpaw_psl.1.0.0.UPFN 14.0067 N.pz-n-rrkjus_psl.0.1.UPFNi 58.69340 Ni.pbesol-n-kjpaw_psl.0.1.UPFP 30.97376 P.pbesol-n-kjpaw_psl.1.0.0.UPFCELL_PARAMETERS {angstrom} 17.5769996643 0.0000000000 0.0000000000 -8.7884998322 15.2221282316 0.0000000000 0.0000000000 0.0000000000 25.0729999542ATOMIC_POSITIONS {angstrom}C 3.054882394 6.300134289 6.549819575C 4.457702885 5.665371911 6.572385284C 5.707515243 6.562716023 6.634566330C 5.554244145 8.094367043 6.674934132C 4.151598877 8.729738679 6.649610385C 2.900556291 7.831785309 6.588933520H 6.479584731 8.758508557 6.723324982H 6.746052994 6.093113470 6.651867030H 2.129453542 5.635840800 6.504688159H 3.261412362 10.504486053 7.477019192H 4.570986483 4.531475416 6.543050386O 4.005710191 10.231857681 6.700257880O 0.326316983 7.574987674 6.507195875O 1.359756768 9.917825144 6.601971252N 1.520761772 8.447063668 6.566367811P 0.000000000 3.382661391 1.690923196P 0.000000000 3.382661391 5.073019911P 2.929470697 1.691330695 1.690923196P 2.929470697 1.691330695 5.073019911P 0.000000000 0.000000000 0.000000000 0 0 0P 0.000000000 0.000000000 3.382097089P 5.858941393 3.382661391 1.690923196P 5.858941393 3.382661391 5.073019911P 8.788587575 1.691330695 1.690923196P 8.788587575 1.691330695 5.073019911P 5.858941393 0.000000000 0.000000000 0 0 0P 5.858941393 0.000000000 3.382097089P 11.718058271 3.382661391 1.690923196P 11.718058271 3.382661391 5.073019911P 14.647529492 1.691330695 1.690923196P 14.647529492 1.691330695 5.073019911P 11.718058795 0.000000000 0.000000000 0 0 0P 11.718058795 0.000000000 3.382097089P -2.929558439 8.456805451 1.690923196P -2.929558439 8.456805451 5.073019911P 0.000000000 6.765322781 1.690923196P 0.000000000 6.765322781 5.073019911P -2.929470697 5.073992086 0.000000000 0 0 0P -2.929470697 5.073992086 3.382097089P 2.929382954 8.456805451 1.690923196P 2.929382954 8.456805451 5.073019911P 5.859116878 6.765322781 1.690923196P 5.859116878 6.765322781 5.073019911P 2.929470697 5.073992086 0.000000000 0 0 0P 2.929470697 5.073992086 3.382097089P 8.788499832 8.456805451 1.690923196P 8.788499832 8.456805451 5.073019911P 11.718058795 6.765322781 1.690923196P 11.718058795 6.765322781 5.073019911P 8.788588098 5.073992086 0.000000000 0 0 0P 8.788588098 5.073992086 3.382097089P -5.859029397 13.530797990 1.690923196P -5.859029397 13.530797990 5.073019911P -2.929558439 11.839466841 1.690923196P -2.929558439 11.839466841 5.073019911P -5.859029397 10.148136600 0.000000000 0 0 0P -5.859029397 10.148136600 3.382097089P -0.000088004 13.530797990 1.690923196P -0.000088004 13.530797990 5.073019911P 2.929558439 11.839466841 1.690923196P 2.929558439 11.839466841 5.073019911P -0.000088004 10.148136600 0.000000000 0 0 0P -0.000088004 10.148136600 3.382097089P 5.859028874 13.530797990 1.690923196P 5.859028874 13.530797990 5.073019911P 8.788500356 11.839466841 1.690923196P 8.788500356 11.839466841 5.073019911P 5.859029397 10.148136600 0.000000000 0 0 0P 5.859029397 10.148136600 3.382097089Ni 1.508633934 0.000000000 1.690923196Ni 1.508633934 0.000000000 5.073019911Ni -0.754316967 1.306515312 1.690923196Ni -0.754316967 1.306515312 5.073019911Ni 2.175153729 3.767476774 1.690923196Ni 2.175153729 3.767476774 5.073019911Ni 3.490264791 0.000000000 0.000000000 0 0 0Ni 3.490264791 0.000000000 3.382097089Ni -1.745132395 3.022657975 0.000000000 0 0 0Ni -1.745132395 3.022657975 3.382097089Ni 1.184426175 2.051486312 0.000000000 0 0 0Ni 1.184426175 2.051486312 3.382097089Ni 7.367750812 0.000000000 1.690923196Ni 7.367750812 0.000000000 5.073019911Ni 5.104624426 1.306515312 1.690923196Ni 5.104624426 1.306515312 5.073019911Ni 8.034094599 3.767476774 1.690923196Ni 8.034094599 3.767476774 5.073019911Ni 9.349205922 0.000000000 0.000000000 0 0 0Ni 9.349205922 0.000000000 3.382097089Ni 4.113808998 3.022657975 0.000000000 0 0 0Ni 4.113808998 3.022657975 3.382097089Ni 7.043367568 2.051486312 0.000000000 0 0 0Ni 7.043367568 2.051486312 3.382097089Ni 13.226692205 0.000000000 1.690923196Ni 13.226692205 0.000000000 5.073019911Ni 10.963741828 1.306515312 1.690923196Ni 10.963741828 1.306515312 5.073019911Ni 13.893212524 3.767476774 1.690923196Ni 13.893212524 3.767476774 5.073019911Ni 15.208147839 0.000000000 0.000000000 0 0 0Ni 15.208147839 0.000000000 3.382097089Ni 9.972926400 3.022657975 0.000000000 0 0 0Ni 9.972926400 3.022657975 3.382097089Ni 12.902308437 2.051486312 0.000000000 0 0 0Ni 12.902308437 2.051486312 3.382097089Ni -1.420836762 5.073992086 1.690923196Ni -1.420836762 5.073992086 5.073019911Ni -3.683875406 6.380659372 1.690923196Ni -3.683875406 6.380659372 5.073019911Ni -0.754316705 8.841468406 1.690923196Ni -0.754316705 8.841468406 5.073019911Ni 0.560794094 5.073992086 0.000000000 0 0 0Ni 0.560794094 5.073992086 3.382097089Ni -4.674602961 8.096649834 0.000000000 0 0 0Ni -4.674602961 8.096649834 3.382097089Ni -1.745044522 7.125478398 0.000000000 0 0 0Ni -1.745044522 7.125478398 3.382097089Ni 4.438280116 5.073992086 1.690923196Ni 4.438280116 5.073992086 5.073019911Ni 2.175065987 6.380659372 1.690923196Ni 2.175065987 6.380659372 5.073019911Ni 5.104624164 8.841468406 1.690923196Ni 5.104624164 8.841468406 5.073019911Ni 6.419735225 5.073992086 0.000000000 0 0 0Ni 6.419735225 5.073992086 3.382097089Ni 1.184338432 8.096649834 0.000000000 0 0 0Ni 1.184338432 8.096649834 3.382097089Ni 4.113896871 7.125478398 0.000000000 0 0 0Ni 4.113896871 7.125478398 3.382097089Ni 10.297221509 5.073992086 1.690923196Ni 10.297221509 5.073992086 5.073019911Ni 8.034183389 6.380659372 1.690923196Ni 8.034183389 6.380659372 5.073019911Ni 10.963742090 8.841468406 1.690923196Ni 10.963742090 8.841468406 5.073019911Ni 12.278677142 5.073992086 0.000000000 0 0 0Ni 12.278677142 5.073992086 3.382097089Ni 7.043455834 8.096649834 0.000000000 0 0 0Ni 7.043455834 8.096649834 3.382097089Ni 9.972837740 7.125478398 0.000000000 0 0 0Ni 9.972837740 7.125478398 3.382097089Ni -4.350395463 10.148136600 1.690923196Ni -4.350395463 10.148136600 5.073019911Ni -6.613346103 11.454651458 1.690923196Ni -6.613346103 11.454651458 5.073019911Ni -3.683875668 13.915613373 1.690923196Ni -3.683875668 13.915613373 5.073019911Ni -2.368764607 10.148136600 0.000000000 0 0 0Ni -2.368764607 10.148136600 3.382097089Ni -7.604073919 13.170642373 0.000000000 0 0 0Ni -7.604073919 13.170642373 3.382097089Ni -4.674514957 12.199470030 0.000000000 0 0 0Ni -4.674514957 12.199470030 3.382097089Ni 1.508721415 10.148136600 1.690923196Ni 1.508721415 10.148136600 5.073019911Ni -0.754404710 11.454651458 1.690923196Ni -0.754404710 11.454651458 5.073019911Ni 2.175065201 13.915613373 1.690923196Ni 2.175065201 13.915613373 5.073019911Ni 3.490176524 10.148136600 0.000000000 0 0 0Ni 3.490176524 10.148136600 3.382097089Ni -1.745132526 13.170642373 0.000000000 0 0 0Ni -1.745132526 13.170642373 3.382097089Ni 1.184426437 12.199470030 0.000000000 0 0 0Ni 1.184426437 12.199470030 3.382097089Ni 7.367662808 10.148136600 1.690923196Ni 7.367662808 10.148136600 5.073019911Ni 5.104712692 11.454651458 1.690923196Ni 5.104712692 11.454651458 5.073019911Ni 8.034183127 13.915613373 1.690923196Ni 8.034183127 13.915613373 5.073019911Ni 9.349118441 10.148136600 0.000000000 0 0 0Ni 9.349118441 10.148136600 3.382097089Ni 4.113984876 13.170642373 0.000000000 0 0 0Ni 4.113984876 13.170642373 3.382097089Ni 7.043367306 12.199470030 0.000000000 0 0 0Ni 7.043367306 12.199470030 3.382097089
output file:........
iteration #933 ecut= 33.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 19.1
negative rho (up, down): 8.545E+01 6.762E+01
total cpu time spent up to now is 259192.8 secs
total energy = -22934.28086707 Ry estimated scf accuracy < 312.29338641 Ry
total magnetization = 0.83 Bohr mag/cell absolute magnetization = 11.11 Bohr mag/cell
iteration #934 ecut= 33.00 Ry beta= 0.30 Davidson diagonalization with overlap
Omer elmutasimResearcherKhalifa university , UAE
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