On Wed, Feb 10, 2021 at 11:59 AM Soumyadeep <[email protected]> wrote:
> Error in routine epsilon (1): > invalid CALCULATION = occ > the documentation of the epsilon.x code is unfortunately outdated: calculation='occ' is no longer existing Paolo > > My input files are, > SCF: &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir ='/home2/hghosh/ocean_pkt/test2/' > outdir='./' > prefix='LiF' > verbosity='high' > wf_collect = .true. > tstress = .false. > tprnfor = .true. > / > &system > ibrav = 0 > nat = 2 > ntyp = 2 > noncolin = .false. > lspinorb = .false. > occupations = 'smearing' > smearing = 'gaussian' > degauss = 0.002 > nspin = 1 > tot_charge = 0.0 > nosym = .true. > noinv = .true. > ecutwfc = 100, > ecutrho = 400, > / > &electrons > conv_thr = 1.0d-10 > mixing_beta = 0.7 > electron_maxstep = 50 > startingwfc = 'atomic+random' > startingpot = 'atomic' > diagonalization = 'david' > / > &ions > / > ATOMIC_SPECIES > Li 6.9410 03-li.lda.fhi.UPF > F 18.9984 09-f.lda.fhi.UPF > > CELL_PARAMETERS (cubic) > 0.000000000000000 3.79834923700000 3.79834923700000 > 3.79834923700000 0.00000000000000 3.79834923700000 > 3.79834923700000 3.79834923700000 0.00000000000000 > > ATOMIC_POSITIONS crystal > Li 0.5000000000 0.5000000000 0.5000000000 > F 0.0000000000 0.0000000000 0.0000000000 > > K_POINTS automatic > 12 12 12 1 1 1 > > > EPSILON: &inputpp > outdir='./' > prefix='LiF' > calculation='occ' > / > &energy_grid > smeartype='gauss' > intersmear=1.0 > intrasmear=0.5 > wmax=30.0 > wmin=0.0 > nw=600 > shift=0.0 > / > > Please help me to overcome this error. > > with many thanks and best regards > Soumyadeep > ------------------------------------------------------------------- > Soumyadeep Ghosh, > Senior Research Fellow, > Homi Bhabha National Institute (HBNI), > Raja Ramanna Centre for Advanced Technology, Indore, India-452013 > Mob: (+91)9424664553 > User Lab: 0731244-2580 > Email: [email protected], [email protected] > ------------------------------------------------------------------- > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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