Dear all, I wonder if any of you experience this behavior. Basically, the total energy is the same for all version til 6.1.0. 6.2.0 and SVN versions produce a slight difference in total energy. The input can be found at the end of the message Or you see all input and output for this test at
https://gitlab.com/zoowe/q-e/tree/master/ERROR Version Energy [Ry] 5.0 -328.17737884 5.4.0 -328.17737884 6.0 -328.17737884 6.1.0 -328.17737884 6.2.0 -328.17776289 20180418 -328.17776289 Duy Le University of Central Florida ------------------------------------------------------- cat input.inp &CONTROL ! .control.settings. calculation = 'scf', restart_mode = 'from_scratch', prefix = 'pwscf', pseudo_dir = './', ! .control.io. verbosity = 'high', disk_io = 'none', wf_collect = .true., outdir = './tmp/', ! .control.ion_relax. etot_conv_thr = 0.00001, forc_conv_thr = 0.001, nstep = 100, tprnfor = .true., tstress = .true., / &SYSTEM ! .system.structure. a = 1.0, ibrav = 0, nat = 2, ntyp = 1, ! .system.ecut. ecutwfc = 50, ecutrho = 200, ! .system.occupations. occupations = 'smearing', degauss = 0.007, smearing = 'gaussian', / &ELECTRONS ! .electrons. diagonalization = 'david', mixing_mode = 'plain', electron_maxstep = 100, mixing_beta = 0.7, conv_thr = 1e-07, / ATOMIC_SPECIES Ge 72.6300 Ge.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ge 0.00000000000000 0.00000000000000 0.00000000000000 1 1 1 Ge 0.25000000000000 0.25000000000000 0.25000000000000 1 1 1 CELL_PARAMETERS 0.00000000000000 2.83000000000000 2.83000000000000 2.83000000000000 0.00000000000000 2.83000000000000 2.83000000000000 2.83000000000000 0.00000000000000 K_POINTS automatic 3 3 3 0 0 0
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