Dear all, I am trying to relax gold cluster but the structure is going to break apart. there is my input file
&CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir="./TMP", pseudo_dir ="./", tprnfor = .true. tstress = .true. prefix = 'AU', / &SYSTEM ibrav = 1, celldm(1) = 34.75, nat = 13, ntyp = 1, ecutwfc = 45 , ecutrho = 500, occupations = 'smearing' , degauss= 0.01 , smearing= 'gaussian', / &ELECTRONS mixing_mode = 'local-TF' mixing_beta = 0.7 conv_thr = 1.D-6 , / &IONS / &CELL / ATOMIC_SPECIES Au 196.966657 Au.blyp-d-hgh.UPF ATOMIC_POSITIONS (angstrom) Au 7.0000000 10.0000000 10.0000000 Au 8.3600000 7.6440000 10.0000000 Au 11.0800000 7.6440000 10.0000000 Au 12.4400000 10.0000000 10.0000000 Au 11.0800000 12.3560000 10.0000000 Au 8.3600000 12.3560000 10.0000000 Au 9.7200000 10.0000000 10.0000000 Au 9.7238155 8.4315277 7.777622 Au 8.3424810 10.7842271 7.780175 Au 11.0523480 10.8179223 7.78000 Au 9.7238155 8.4315277 12.2223780 Au 8.3328179 10.7673656 12.2200000 Au 11.0523480 10.8179223 12.2200000 K_POINTS gamma is there any one to help me to correct it -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean.
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