Hello Everyone, I run a full geometry optimization calculation job on an fcc nickel (111) surface slab(comprising 96 atoms) which run for 24 hours (Jobs are allowed to run for only for 24 hrs after which you would have to re-login to resubmit the job: restart_mode = 'restart' ) without converging (not a single SCF cycle).
When I restarted the job, I got the error: -------------------------------------------------------------------------------------------------------------------------------------- task # 4 from davcio : error # 10 error while reading from file "/home/eliot/capping/111-slab from davcio : error # 10 error while reading from file "/home/eliot/capping/111-slabs/slabs-only/perfect/new/./temp/Ni-111 -------------------------------------------------------------------------------------------------------------------------------------- If I have the charge density file, charge-density.dat, and other files such as spin-polarization.dat and data-file.xml, can I successfully restart the job? if so how? Is it to be done differently from just having to make the value of the 'restart_mode' variable restart? Such as, 'restart_mode = 'restart'. Input file ------------------------------------------------------------------- &CONTROL title = 'Ni-111-2x2-Perfects' , calculation = 'relax' , restart_mode = 'restart' , outdir = './temp' , pseudo_dir = '/home/eliot/pseudo' , prefix = 'Ni-111-2x2-Perfect', tstress = .true. , tprnfor = .true. , disk_io = 'low', wf_collect = .true. max_seconds = 85000, / &SYSTEM ibrav = 0, celldm(1) = 1.8897259, nat = 96, ntyp = 1, ecutwfc = 35, ecutrho = 350, occupations='smearing', smearing='gaussian', degauss=0.01, nbnd=500, nspin=2, starting_magnetization(1)=0.5, / &ELECTRONS conv_thr = 1.0D-6, mixing_beta = 0.1, electron_maxstep = 1000, / &IONS / ATOMIC_SPECIES Ni 58.6934 Ni.revpbe-n-rrkjus.UPF ATOMIC_POSITIONS (alat) Ni 1.2430410000 0.7176700000 0.0000000000 Ni 4.9722280000 2.8707170000 0.0000270000 Ni 3.7291870000 0.7176700000 0.0000000000 Ni 2.4861140000 2.8707370000 0.0000000000 Ni 1.2430410000 3.5883870000 2.0299030000 Ni 4.9722280000 5.7414340000 2.0299300000 ........ K_POINTS automatic 3 3 1 0 0 0 CELL_PARAMETERS +9.9444560978 +0.0000000000 +0.0000000000 +4.9722280490 +8.6121516076 +0.0000000000 -0.0000000000 +17.2243032150 +32.1794197754 Thank you, Kind Regards, Elliot -- Elliot S. Menkah, AMRSC Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Lab. Dept. of Chemistry Kwame Nkrumah University of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: esmen...@knust.edu.gh elliotsmen...@gmail.com elliotsmen...@hotmail.com _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum