<html><head></head><body><div class="ydp90d4a54dyahoo-style-wrap" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;"><div><div><div><span>Dear Friends,</span></div><div><span><br></span></div><div><span>With increasing cutoff of ecut and rho, scf converges very good to 0.00056RY, but after it, I get error of cdiaghg<br></span></div><div><span> estimated scf accuracy < 88.51397074 Ry</span></div><span> estimated scf accuracy < 83.12113178 Ry<br> estimated scf accuracy < 71.36984815 Ry<br> estimated scf accuracy < 18.56626142 Ry<br> estimated scf accuracy < 16.50426903 Ry<br> estimated scf accuracy < 10.98856402 Ry<br> estimated scf accuracy < 9.29719956 Ry<br> estimated scf accuracy < 9.04328354 Ry<br> estimated scf accuracy < 7.59328356 Ry<br> estimated scf accuracy < 4.30614522 Ry<br> estimated scf accuracy < 2.21579595 Ry<br> estimated scf accuracy < 2.06363848 Ry<br> estimated scf accuracy < 2.06296140 Ry<br> estimated scf accuracy < 1.34208729 Ry<br> estimated scf accuracy < 1.19303974 Ry<br> estimated scf accuracy < 0.77385185 Ry<br> estimated scf accuracy < 0.35651056 Ry<br> estimated scf accuracy < 0.35249019 Ry<br> estimated scf accuracy < 0.33018969 Ry<br> estimated scf accuracy < 0.29144253 Ry<br> estimated scf accuracy < 0.29003126 Ry<br> estimated scf accuracy < 0.15010288 Ry<br> estimated scf accuracy < 0.16890222 Ry<br> estimated scf accuracy < 0.17333274 Ry<br> estimated scf accuracy < 0.20983308 Ry<br> estimated scf accuracy < 0.16568269 Ry<br> estimated scf accuracy < 0.15870553 Ry<br> estimated scf accuracy < 0.15107152 Ry<br> estimated scf accuracy < 0.16370376 Ry<br> estimated scf accuracy < 0.09504571 Ry<br> estimated scf accuracy < 0.07604307 Ry<br> estimated scf accuracy < 0.06449930 Ry<br> estimated scf accuracy < 0.02894336 Ry<br> estimated scf accuracy < 0.02200061 Ry<br> estimated scf accuracy < 0.00853408 Ry<br> estimated scf accuracy < 0.00663002 Ry<br> estimated scf accuracy < 0.00282189 Ry<br> estimated scf accuracy < 0.00240517 Ry<br> estimated scf accuracy < 0.00251009 Ry<br> estimated scf accuracy < 0.00159343 Ry<br> estimated scf accuracy < 0.00129758 Ry<br> estimated scf accuracy < 0.00127796 Ry<br> estimated scf accuracy < 0.00070475 Ry<br> estimated scf accuracy < 0.00056218 Ry<br> estimated scf accuracy < 0.00055564 Ry<br> estimated scf accuracy < 0.00056799 Ry<br>===================================================<br>iteration # 47 ecut= 150.00 Ry beta= 0.03<br> Davidson diagonalization with overlap<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (1192):<br> problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br></span><span></span><div><br></div><div>Here is my input:<br></div><span>===============================================================<br>&CONTROL<br> title = 'Er2O3'<br> calculation = 'scf'<br> restart_mode = 'from_scratch'<br> outdir = './Er2O3',<br> pseudo_dir = './'<br> prefix = 'Er2O3'<br> disk_io = 'default'<br> verbosity = 'default'<br> etot_conv_thr=5.0D-5<br> forc_conv_thr=1.0D-3<br> nstep=1000<br> wf_collect=.true.<br>/<br> &SYSTEM<br> ibrav = 0<br> nat = 40<br> ntyp = 2<br> ecutwfc = 150<br> ecutrho = 600<br>! starting_magnetization(1)=0.0<br> starting_magnetization(2)=0.2<br>! starting_magnetization(3)=-0.2<br>! tot_magnetization=0.0<br> nspin=2<br> occupations='smearing'<br> degauss=0.003<br> smearing='gaussian'<br>! occupations='fixed'<br> nbnd=350<br> lda_plus_u=.true.<br> hubbard_u(2)=5.0<br>! hubbard_u(3)=1D-40<br>! hubbard_alpha(2)=-0.08<br>! hubbard_alpha(3)=-0.08<br> <br>/<br> &ELECTRONS<br> electron_maxstep = 10000<br> conv_thr = 1.0D-5<br> mixing_mode = 'local-TF'<br> mixing_beta = 0.03<br> mixing_ndim = 25<br> diagonalization = 'davidson'<br>! diago_thr_init=1.0D-11<br>! diago_david_ndim=10<br>! startingwfc='file'<br>! startingpot='file'<br>/<br> &IONS<br> ion_dynamics = 'bfgs'<br>/<br> &CELL<br> cell_dynamics = 'bfgs'<br>/<br>ATOMIC_SPECIES<br> O 15.999 O.revpbe-nl-rrkjus_psl.1.0.0.UPF<br> Er 167.259 Er.revpbe-spdfn-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS crystal<br>O 0.010082090 0.471347571 0.739965385<br>O 0.231384068 0.270115004 0.760035636<br>O 0.268617329 0.028651819 0.038732695<br>O 0.229887093 0.461268860 0.489921172<br>O 0.461265747 0.489918759 0.229885162<br>O 0.739964097 0.010081013 0.471348511<br>O 0.270115257 0.760034878 0.231382923<br>O 0.038732435 0.268618497 0.028654858<br>O 0.471350430 0.739967950 0.010082195<br>O 0.760033246 0.231382865 0.270114909<br>O 0.028652110 0.038733351 0.268619479<br>O 0.489919813 0.229882339 0.461267702<br>O 0.989917910 0.528652429 0.260034615<br>O 0.768615932 0.729884996 0.239964364<br>O 0.731382671 0.971348181 0.961267305<br>O 0.770112907 0.538731140 0.510078828<br>O 0.510080187 0.770117661 0.538732298<br>O 0.971347890 0.961266649 0.731380521<br>O 0.239966754 0.768617135 0.729885091<br>O 0.528649570 0.260032050 0.989917805<br>O 0.961267565 0.731381503 0.971345142<br>O 0.729884743 0.239965122 0.768617077<br>O 0.260035903 0.989918987 0.528651489<br>O 0.538734253 0.510081241 0.770114838<br>Er 0.249999819 0.025660858 0.775664192<br>Er 0.724340363 0.750001510 0.474337741<br>Er 0.474340661 0.724343127 0.750003924<br>Er 0.775659297 0.249997699 0.025661937<br>Er 0.025657310 0.775660989 0.249994851<br>Er 0.750002901 0.474339735 0.724338874<br>Er 0.750000181 0.974339142 0.224335808<br>Er 0.275659637 0.249998490 0.525662259<br>Er 0.525659339 0.275656873 0.249996076<br>Er 0.224340703 0.750002301 0.974338063<br>Er 0.974342690 0.224339011 0.750005149<br>Er 0.249997099 0.525660265 0.275661126<br>Er 0.500000000 0.500000000 0.000000000<br>Er 0.500000000 -0.000000000 0.500000000<br>Er -0.000000000 0.500000000 0.500000000<br>Er 0.000000000 0.000000000 0.000000000 <br>CELL_PARAMETERS angstrom<br>7.429173569 -4.289249673 -3.032904624<br> -0.000034471 8.578457674 -3.032930129<br> 0.000046924 0.000009055 9.098816015<br>K_POINTS automatic<br>2 2 2 0 0 0<br></span><div><span>==========================================</span></div><div><span></span><br></div><div>Any help?<br></div><span><br></span><br></div><div><br></div><div class="ydp90d4a54dsignature">Regards<br> <br> David</div></div>
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