Your run requires something like 36 Gb RAM. Are you sure you have enough memory?
Paolo On Tue, Sep 18, 2018 at 11:00 PM, Mirwaiz Rahaman <[email protected]> wrote: > Hi, > I am trying to calculate scf of InAs monolayer slab but getting the > following error > " Self-consistent Calculation > > iteration # 1 ecut= 48.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 3.0 > > Threshold (ethr) on eigenvalues was too large: > Diagonalizing with lowered threshold > > Davidson diagonalization with overlap > ethr = 6.54E-04, avg # of iterations = 3.0 > ------------------------------------------------------- > Primary job terminated normally, but 1 process returned > a non-zero exit code. Per user-direction, the job has been aborted. > ------------------------------------------------------- > > the input file is > &CONTROL > calculation = "scf" > max_seconds = 8.64000e+04 > prefix = 'InAs.mono1.final', > pseudo_dir = ' /home/abinitio/qe-6.1.0/pseudo', > outdir = '/home/abinitio/output/', > forc_conv_thr = 1.00000e-03 > restart_mode = "from_scratch" > verbosity = 'high' > > / > > &SYSTEM > a = 1.73165e+01 > c = 2.54388e+01 > degauss = 1.00000e-02 > ecutrho = 5.00000e+02 > ecutwfc = 4.80000e+01 > ibrav = 4 > nat = 32 > ntyp = 2 > occupations = 'smearing' , > degauss = 1.0d-4 , > smearing = 'marzari-vanderbilt' , > / > > &ELECTRONS > conv_thr = 1.00000e-06 > electron_maxstep = 200 > mixing_beta = 7.00000e-01 > startingpot = "atomic" > startingwfc = "atomic+random" > / > > > K_POINTS {automatic} > 5 5 1 0 0 0 > > > > ATOMIC_SPECIES > In 114.81800 In.pbesol-dn-rrkjus_psl.0.2.2.UPF > As 74.92160 As.pbesol-n-rrkjus_psl.0.2.UPF > > ATOMIC_POSITIONS (angstrom) > In -0.000000000 0.000000000 12.928035188 > In 4.329128452 0.000026959 12.928020416 > In 2.164587475 3.749121742 12.928020416 > In 6.493652064 3.749112294 12.928014541 > As 2.164562000 1.249710000 12.277580000 0 0 0 > As 6.493683000 1.249710000 12.277580000 0 0 0 > As 0.000000000 4.998840000 12.277581000 0 0 0 > As 4.329123000 4.998839000 12.277580000 0 0 0 > In -4.329133701 7.498253822 12.927961204 > In 0.000000000 7.498270843 12.928019464 > In -2.164552208 11.247385078 12.928019464 > In 2.164552208 11.247385078 12.928019464 > As -2.164561000 8.747971000 12.277580000 0 0 0 > As 2.164561000 8.747971000 12.277580000 0 0 0 > As -4.329123000 12.497100000 12.277581000 0 0 0 > As 0.000000000 12.497100000 12.277580000 0 0 0 > In 8.658245000 0.000012357 12.927961204 > In 12.987362548 0.000026959 12.928020416 > In 10.822837936 3.749112294 12.928014541 > In 15.151902525 3.749121742 12.928020416 > As 10.822807000 1.249710000 12.277580000 0 0 0 > As 15.151928000 1.249710000 12.277580000 0 0 0 > As 8.658245000 4.998840000 12.277581000 0 0 0 > As 12.987368000 4.998839000 12.277580000 0 0 0 > In 4.329133701 7.498253822 12.927961204 > In 8.658245000 7.498296413 12.928014541 > In 6.493704023 11.247372299 12.928020416 > In 10.822785977 11.247372299 12.928020416 > As 6.493685000 8.747971000 12.277580000 0 0 0 > As 10.822806000 8.747971000 12.277580000 0 0 0 > As 4.329123000 12.497100000 12.277581000 0 0 0 > As 8.658245000 12.497100000 12.277580000 0 0 0 > -------------------------------------------------end-------- > ----------------------------------------------------------- > this input generates output only in K_POINTS {gamma} condition. Whenever I > change the K_POINTS to automatic, the above error appers. Kindly help. > > > -- > *Mirwaiz Rahaman* > *Semiconductor Lab* > *Materials Science Centre* > *IIT Kharagpur* > *West Bengal- 721302* > *India* > *mob:- +91-9038537914* > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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