Dear All When I relax BaTiO3 by WC Pseudopotentials of THEOS (PSLibrary), I have the problem of "diagonalization (ZHEGV*) failed". (Espresso 4.3.2) help me please
Relax input file: &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir='/home/mojtaba/Desktop/phd-out/tetra-wc', prefix = 'relax11-1' pseudo_dir = '/home/mojtaba/Desktop/pseudopotentials/1.wc', tstress = .true. etot_conv_thr = 1.0E-6 , forc_conv_thr = 1.0D-6 , / &SYSTEM ibrav = 6, celldm(1)= 7.51545530, celldm(3)= 1.011 , nat = 5, ntyp = 3, ecutwfc = 80 , ecutrho = 800 , occupations = 'fixed' , / &ELECTRONS conv_thr = 1.D-6 , diago_full_acc = .TRUE., diagonalization= 'cg' , diago_thr_init= 1.D-2 , diago_cg_maxiter= 100 , / &IONS ion_dynamics= 'bfgs', upscale = 100.d0, / ATOMIC_SPECIES O 15.9994 O.wc-n-rrkjus_psl.0.1.UPF Ti 47.867 Ti.wc-spn-rrkjus_psl.0.3.1.UPF Ba 137.327 Ba.wc-spn-rrkjus_psl.0.2.3.UPF ATOMIC_POSITIONS {alat} O 0.000 0.500 0.500 O 0.500 0.000 0.500 O 0.500 0.500 0.000 Ti 0.500 0.500 0.500 Ba 0.000 0.000 0.000 K_POINTS {automatic} 4 4 4 1 1 1 ****************************************************************************** My output file is attached Thank you in advance Mojtaba Mirseraji Ph.D. Candidate, Theoretical Condensed Matter Physics Arak Univ. I.R.IRAN On 4/5/15, Mojtaba Mirseraji <quantum.pw...@gmail.com> wrote: > Dear All > > When I relax BaTiO3 by WC Pseudopotentials of THEOS (PSLibrary), I > have the problem of "diagonalization (ZHEGV*) failed". (Espresso > 4.3.2) > help me please > > Relax input file: > > &CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > outdir='/home/mojtaba/Desktop/phd-out/tetra-wc', > prefix = 'relax11-1' > pseudo_dir = > '/home/mojtaba/Desktop/pseudopotentials/1.wc', > tstress = .true. > etot_conv_thr = 1.0E-6 , > forc_conv_thr = 1.0D-6 , > / > &SYSTEM > ibrav = 6, > celldm(1)= 7.51545530, > celldm(3)= 1.011 , > nat = 5, > ntyp = 3, > ecutwfc = 80 , > ecutrho = 800 , > occupations = 'fixed' , > / > &ELECTRONS > conv_thr = 1.D-6 , > diago_full_acc = .TRUE., > diagonalization= 'cg' , > diago_thr_init= 1.D-2 , > diago_cg_maxiter= 100 , > / > &IONS > ion_dynamics= 'bfgs', > upscale = 100.d0, > / > ATOMIC_SPECIES > O 15.9994 O.wc-n-rrkjus_psl.0.1.UPF > Ti 47.867 Ti.wc-spn-rrkjus_psl.0.3.1.UPF > Ba 137.327 Ba.wc-spn-rrkjus_psl.0.2.3.UPF > ATOMIC_POSITIONS {alat} > O 0.000 0.500 0.500 > O 0.500 0.000 0.500 > O 0.500 0.500 0.000 > Ti 0.500 0.500 0.500 > Ba 0.000 0.000 0.000 > K_POINTS {automatic} > 4 4 4 1 1 1 > ****************************************************************************** > My output file is attached > > Thank you in advance > > Mojtaba Mirseraji > Ph.D. Candidate, Theoretical Condensed Matter Physics > Arak Univ. > I.R.IRAN > _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum