Dear Friends, With increasing cutoff of ecut and rho, scf converges very good to 0.00056RY, but after it, I get error of cdiaghg estimated scf accuracy < 88.51397074 Ry estimated scf accuracy < 83.12113178 Ry estimated scf accuracy < 71.36984815 Ry estimated scf accuracy < 18.56626142 Ry estimated scf accuracy < 16.50426903 Ry estimated scf accuracy < 10.98856402 Ry estimated scf accuracy < 9.29719956 Ry estimated scf accuracy < 9.04328354 Ry estimated scf accuracy < 7.59328356 Ry estimated scf accuracy < 4.30614522 Ry estimated scf accuracy < 2.21579595 Ry estimated scf accuracy < 2.06363848 Ry estimated scf accuracy < 2.06296140 Ry estimated scf accuracy < 1.34208729 Ry estimated scf accuracy < 1.19303974 Ry estimated scf accuracy < 0.77385185 Ry estimated scf accuracy < 0.35651056 Ry estimated scf accuracy < 0.35249019 Ry estimated scf accuracy < 0.33018969 Ry estimated scf accuracy < 0.29144253 Ry estimated scf accuracy < 0.29003126 Ry estimated scf accuracy < 0.15010288 Ry estimated scf accuracy < 0.16890222 Ry estimated scf accuracy < 0.17333274 Ry estimated scf accuracy < 0.20983308 Ry estimated scf accuracy < 0.16568269 Ry estimated scf accuracy < 0.15870553 Ry estimated scf accuracy < 0.15107152 Ry estimated scf accuracy < 0.16370376 Ry estimated scf accuracy < 0.09504571 Ry estimated scf accuracy < 0.07604307 Ry estimated scf accuracy < 0.06449930 Ry estimated scf accuracy < 0.02894336 Ry estimated scf accuracy < 0.02200061 Ry estimated scf accuracy < 0.00853408 Ry estimated scf accuracy < 0.00663002 Ry estimated scf accuracy < 0.00282189 Ry estimated scf accuracy < 0.00240517 Ry estimated scf accuracy < 0.00251009 Ry estimated scf accuracy < 0.00159343 Ry estimated scf accuracy < 0.00129758 Ry estimated scf accuracy < 0.00127796 Ry estimated scf accuracy < 0.00070475 Ry estimated scf accuracy < 0.00056218 Ry estimated scf accuracy < 0.00055564 Ry estimated scf accuracy < 0.00056799 Ry =================================================== iteration # 47 ecut= 150.00 Ry beta= 0.03 Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (1192): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Here is my input: =============================================================== &CONTROL title = 'Er2O3' calculation = 'scf' restart_mode = 'from_scratch' outdir = './Er2O3', pseudo_dir = './' prefix = 'Er2O3' disk_io = 'default' verbosity = 'default' etot_conv_thr=5.0D-5 forc_conv_thr=1.0D-3 nstep=1000 wf_collect=.true. / &SYSTEM ibrav = 0 nat = 40 ntyp = 2 ecutwfc = 150 ecutrho = 600 ! starting_magnetization(1)=0.0 starting_magnetization(2)=0.2 ! starting_magnetization(3)=-0.2 ! tot_magnetization=0.0 nspin=2 occupations='smearing' degauss=0.003 smearing='gaussian' ! occupations='fixed' nbnd=350 lda_plus_u=.true. hubbard_u(2)=5.0 ! hubbard_u(3)=1D-40 ! hubbard_alpha(2)=-0.08 ! hubbard_alpha(3)=-0.08 / &ELECTRONS electron_maxstep = 10000 conv_thr = 1.0D-5 mixing_mode = 'local-TF' mixing_beta = 0.03 mixing_ndim = 25 diagonalization = 'davidson' ! diago_thr_init=1.0D-11 ! diago_david_ndim=10 ! startingwfc='file' ! startingpot='file' / &IONS ion_dynamics = 'bfgs' / &CELL cell_dynamics = 'bfgs' / ATOMIC_SPECIES O 15.999 O.revpbe-nl-rrkjus_psl.1.0.0.UPF Er 167.259 Er.revpbe-spdfn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal O 0.010082090 0.471347571 0.739965385 O 0.231384068 0.270115004 0.760035636 O 0.268617329 0.028651819 0.038732695 O 0.229887093 0.461268860 0.489921172 O 0.461265747 0.489918759 0.229885162 O 0.739964097 0.010081013 0.471348511 O 0.270115257 0.760034878 0.231382923 O 0.038732435 0.268618497 0.028654858 O 0.471350430 0.739967950 0.010082195 O 0.760033246 0.231382865 0.270114909 O 0.028652110 0.038733351 0.268619479 O 0.489919813 0.229882339 0.461267702 O 0.989917910 0.528652429 0.260034615 O 0.768615932 0.729884996 0.239964364 O 0.731382671 0.971348181 0.961267305 O 0.770112907 0.538731140 0.510078828 O 0.510080187 0.770117661 0.538732298 O 0.971347890 0.961266649 0.731380521 O 0.239966754 0.768617135 0.729885091 O 0.528649570 0.260032050 0.989917805 O 0.961267565 0.731381503 0.971345142 O 0.729884743 0.239965122 0.768617077 O 0.260035903 0.989918987 0.528651489 O 0.538734253 0.510081241 0.770114838 Er 0.249999819 0.025660858 0.775664192 Er 0.724340363 0.750001510 0.474337741 Er 0.474340661 0.724343127 0.750003924 Er 0.775659297 0.249997699 0.025661937 Er 0.025657310 0.775660989 0.249994851 Er 0.750002901 0.474339735 0.724338874 Er 0.750000181 0.974339142 0.224335808 Er 0.275659637 0.249998490 0.525662259 Er 0.525659339 0.275656873 0.249996076 Er 0.224340703 0.750002301 0.974338063 Er 0.974342690 0.224339011 0.750005149 Er 0.249997099 0.525660265 0.275661126 Er 0.500000000 0.500000000 0.000000000 Er 0.500000000 -0.000000000 0.500000000 Er -0.000000000 0.500000000 0.500000000 Er 0.000000000 0.000000000 0.000000000 CELL_PARAMETERS angstrom 7.429173569 -4.289249673 -3.032904624 -0.000034471 8.578457674 -3.032930129 0.000046924 0.000009055 9.098816015 K_POINTS automatic 2 2 2 0 0 0 ========================================== Any help? Regards David m-espresso.org/mailman/listinfo/users
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