I don't know how you manage to always get exotic errors. I made a quick test with reduced cutoffs, Gamma-only point, randomly available pseudopotentials. It runs smoothly on a 2007 vintage desktop PC.
On Mon, Jul 18, 2016 at 5:40 PM, Mofrad, Amir Mehdi (MU-Student) <[email protected]> wrote: > Dear all, > > > I want to do a cell optimization but I keep getting the same error: > > task # 2 > from ggen : error # 4 > g-vectors missing ! > > Here is my input file in case you might need to take a look at: > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = './scratch' , > wfcdir = './scratch' , > pseudo_dir = '/global/espresso/pseudo' , > prefix = 'SOD' , > verbosity = 'high' , > etot_conv_thr = 1e-5 , > forc_conv_thr = 1e-4 , > nstep = 50 , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 0, > nat = 42, > ntyp = 4, > ecutwfc = 35 , > ecutrho = 350 , > / > &ELECTRONS > electron_maxstep = 100, > conv_thr = 3e-8 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > / > &IONS > ion_dynamics = 'bfgs' , > trust_radius_ini = 0.5 , > / > &CELL > cell_dynamics = 'bfgs', > / > > CELL_PARAMETERS bohr > 16.720296750 0.000000000 0.000000000 > 0.000000000 16.720296750 0.000000000 > 0.000000000 0.000000000 16.720296750 > ATOMIC_SPECIES > Si 28.08600 Si.pbe-n-rrkjus_psl.0.1.UPF > O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF > Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF > Na 22.989769 Na.pbe-sp-van_ak.UPF > > ATOMIC_POSITIONS angstrom > Si 2.21200 0.00000 4.42400 > Si 6.63600 0.00000 4.42400 > Si 4.42400 2.21200 0.00000 > Si 4.42400 6.63600 0.00000 > Si 0.00000 4.42400 2.21200 > Si 0.00000 4.42400 6.63600 > Al 2.21200 4.42400 0.00000 > Al 6.63600 4.42400 0.00000 > Al 0.00000 2.21200 4.42400 > Al 0.00000 6.63600 4.42400 > Al 4.42400 0.00000 2.21200 > Al 4.42400 0.00000 6.63600 > O 1.20864 3.83826 1.31835 > O 7.63936 5.00974 1.31835 > O 7.63936 3.83826 7.52965 > O 1.20864 5.00974 7.52965 > O 1.31835 1.20864 3.83826 > O 1.31835 7.63936 5.00974 > O 7.52965 7.63936 3.83826 > O 7.52965 1.20864 5.00974 > O 3.83826 1.31835 1.20864 > O 5.00974 1.31835 7.63936 > O 3.83826 7.52965 7.63936 > O 5.00974 7.52965 1.20864 > O 8.26226 5.63264 5.74235 > O 0.58574 3.21536 5.74235 > O 8.26226 3.21536 3.10565 > O 0.58574 5.63264 3.10565 > O 5.63264 5.74235 8.26226 > O 3.21536 5.74235 0.58574 > O 3.21536 3.10565 8.26226 > O 5.63264 3.10565 0.58574 > O 5.74235 8.26226 5.63264 > O 5.74235 0.58574 3.21536 > O 3.10565 8.26226 3.21536 > O 3.10565 0.58574 5.63264 > Na 1.33074 1.33074 1.33074 > Na 7.51726 7.51726 1.33074 > Na 7.51726 1.33074 7.51726 > Na 1.33074 7.51726 7.51726 > Na 5.75474 5.75474 5.75474 > Na 3.09326 3.09326 5.75474 > > K_POINTS automatic > 2 2 2 1 1 1 > > Any help would be thoroughly appreciated. > > > Best, > > > Amir M. Mofrad > > Graduate Research Assistant > > Chemical Engineering Department > > University of Missouri > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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
zeolite.out.gz
Description: GNU Zip compressed data
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