mirror of https://gitlab.com/QEF/q-e.git
114 lines
4.4 KiB
Plaintext
114 lines
4.4 KiB
Plaintext
&CONTROL
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calculation = 'relax'
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restart_mode = 'from_scratch'
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prefix = 'MgO'
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pseudo_dir = '/home/falletta/Codes/q-e/pseudo'
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outdir = '/home/falletta/Codes/q-e/tempdir'
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etot_conv_thr = 1.0d-7
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forc_conv_thr = 1.0d-5
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wf_collect = .false.
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!max_seconds = 86000
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/
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&SYSTEM
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input_dft = 'PBE'
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ecutwfc = 100
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ecutrho = 800
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tot_charge = +1
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ibrav = 1
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A = 8.449313
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B = 8.449313
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C = 8.449313
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cosBC = 0.00
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cosAC = 0.00
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cosAB = 0.00
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nat = 64
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ntyp = 2
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occupations = 'fixed'
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nbnd = 150
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nspin = 2
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tot_magnetization = 1
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sic_gamma = 1.96
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sic_energy = .false.
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pol_type = 'h'
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/
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&ELECTRONS
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conv_thr = 1.0d-7
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electron_maxstep = 500
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mixing_beta = 0.7
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diagonalization = 'david'
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/
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&IONS
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ion_dynamics = 'damp'
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/
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ATOMIC_SPECIES
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Mg 24.305 Mg.pbe-mt_fhi.UPF
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O 15.999 O.pbe-mt_fhi.UPF
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K_POINTS automatic
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1 1 1 0 0 0
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ATOMIC_POSITIONS angstrom
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Mg 0.004457614 0.004483216 0.004465068
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Mg -0.122100120 2.137583755 2.137601424
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Mg 2.137594723 -0.122089896 2.137575082
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Mg 2.137610497 2.137571073 -0.122092779
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O 0.023122051 0.023117448 2.118442751
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O 2.118445477 0.023119259 0.023120991
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O 0.023113306 2.118442603 0.023109125
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O 2.111518587 2.111535935 2.111526517
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Mg -0.006048852 -0.006046391 4.230895732
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Mg -0.020560163 2.112928690 6.339544083
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Mg 2.112935562 -0.020548789 6.339518823
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Mg 2.085468710 2.085453303 4.345145368
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O 0.005810337 0.005799469 6.341255197
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O 2.111528339 0.002185271 4.220859826
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O 0.002189740 2.111531305 4.220871670
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O 2.111522505 2.111531196 6.336180239
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Mg -0.006056267 4.230912294 -0.006050562
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Mg -0.020559679 6.339535524 2.112930321
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Mg 2.085476916 4.345150163 2.085451919
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Mg 2.112937584 6.339523919 -0.020553331
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O 0.002186527 4.220859261 2.111520203
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O 2.111521024 4.220859023 0.002185272
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O 0.005811836 6.341271590 0.005806457
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O 2.111524788 6.336186569 2.111530638
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Mg -0.007854775 4.229103495 4.229100106
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Mg -0.008262893 6.338608707 6.338603404
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Mg 2.110123147 4.243616682 6.332816133
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Mg 2.110125076 6.332824982 4.243609372
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O 0.002400303 4.220655801 6.336178771
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O 2.104613189 4.199941764 4.199936179
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O 0.002399986 6.336184768 4.220650077
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O 2.111527118 6.336192960 6.336185892
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Mg 4.230893995 -0.006045964 -0.006044984
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Mg 4.345144501 2.085466142 2.085460497
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Mg 6.339538226 -0.020557823 2.112930437
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Mg 6.339553629 2.112930593 -0.020562945
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O 4.220870359 0.002183076 2.111526766
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O 6.341255217 0.005801500 0.005807101
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O 4.220880556 2.111530322 0.002183199
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O 6.336180947 2.111526253 2.111523346
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Mg 4.229101764 -0.007845214 4.229099917
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Mg 4.243611032 2.110119299 6.332825776
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Mg 6.338613485 -0.008261110 6.338605647
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Mg 6.332834796 2.110120806 4.243603162
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O 4.220658627 0.002395542 6.336180843
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O 6.336185633 0.002397156 4.220652108
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O 4.199935376 2.104608260 4.199927545
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O 6.336179729 2.111527903 6.336169873
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Mg 4.229099841 4.229102926 -0.007844686
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Mg 4.243608663 6.332836189 2.110117107
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Mg 6.332839896 4.243608359 2.110117005
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Mg 6.338612826 6.338609852 -0.008262843
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O 4.199939409 4.199934437 2.104605685
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O 6.336180798 4.220656734 0.002395740
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O 4.220657999 6.336184883 0.002394005
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O 6.336184285 6.336182482 2.111524744
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Mg 4.218579663 4.218588312 4.218583794
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Mg 4.231317426 6.333757235 6.333750568
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Mg 6.333760097 4.231315279 6.333751770
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Mg 6.333760616 6.333758828 4.231311791
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O 4.217249406 4.217245939 6.331103566
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O 6.331101833 4.217247560 4.217242123
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O 4.217251703 6.331108201 4.217242229
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O 6.336185706 6.336183862 6.336177923
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