[QE-users] SCF energy tolerance of GGA+U for Er2O3
David Foster
davidfoster751 at yahoo.com
Sat Dec 22 10:33:36 CET 2018
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
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