Dear QE experts i am doing adsorption of bromine in 3*3 graphene sheet. But there comes an error after one scf cycle which is mentioned below,
Writing output data file bromine_relax_pb.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 1.894E-04 0.000E+00 total cpu time spent up to now is 3015.2 secs per-process dynamical memory: 765.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.60 Davidson diagonalization with overlap Error in routine cdiaghg (332): S matrix not positive definite stopping ... Here is the input file i have used &control calculation='relax' restart_mode='from_scratch' prefix='bromine_relax_pb' outdir='/home/physics/Downloads/graphene/bromine', pseudo_dir = '/home/physics/Downloads/graphene/pseudopotentials', tstress=.true. tprnfor=.true. verbosity='high' forc_conv_thr=1.0d-3 etot_conv_thr=1.0d-4 / &SYSTEM ibrav=4 celldm(1)=13.95 celldm(3)=2.71 nat=20 ntyp=2 ecutwfc=45.0 ecutrho=450 occupations='smearing' smearing='mv' degauss=0.002 vdw_corr='dft-d' / &ELECTRONS diagonalization='david' mixing_mode='plain' electron_maxstep = 100 mixing_beta=0.6 conv_thr = 1.0D-8 / &IONS ion_dynamics='bfgs' / ATOMIC_SPECIES C 12.011 C.pbe-rrkjus.UPF Br 79.90 Br.pbe-n-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS (angstrom) C 0.001428319 -0.002221684 0.000000000 C 1.231420386 0.708643125 0.000000000 C 2.462100004 -0.002217662 0.000000000 C 3.692093444 0.708644819 0.000000000 C -1.228907612 2.128792409 0.000000000 C 0.001083491 2.839646136 0.000000000 C 1.231766190 2.128786536 0.000000000 C 2.461756350 2.839644042 0.000000000 C 4.922778865 -0.002223457 0.000000000 C 6.152768802 0.708640258 0.000000000 C 3.692440675 2.128788864 0.000000000 C 4.922431282 2.839647087 0.000000000 C -2.459244768 4.259790447 0.000000000 C -1.229251320 4.970648411 0.000000000 C 0.001427750 4.259792429 0.000000000 C 1.231421212 4.970653053 0.000000000 C 2.462102410 4.259795383 0.000000000 C 3.692093014 4.970654542 0.000000000 Br 2.461756350 2.558726619 3.500000000 Br 2.461756350 0.278726619 3.500000000 K_POINTS {automatic} 5 5 1 0 0 0 With Best Regards Nipesh Dulal Tribhuwan University Kathmandu , Nepal
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