Thank you sir.we will inform if anything same happens. With Regards Nipesh Dulal Tribhuwan, university Kathmandu, Nepal
On Mon, Jul 3, 2017 at 1:08 PM, Lorenzo Paulatto < [email protected]> wrote: > WHen using ultrasoft pseudopotentials (as you do), this error may > indicate that the atoms got much closer to each other than they should. > You can try to check the last relaxed positions with xcrysden or, put > them back in an input file and use dist.x, to verify that nothing is > suspect. > > hth > > On 03/07/17 06:05, nipesh dulal wrote: > > 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 > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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