mirror of https://gitlab.com/QEF/q-e.git
153 lines
6.0 KiB
Plaintext
153 lines
6.0 KiB
Plaintext
&CONTROL
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calculation = 'cp-wf',
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title = "(H2O)32 Molecule: CP NVT MD with PBE0 at 300 K",
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restart_mode = "restart",
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pseudo_dir = './',
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outdir = './',
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prefix = "water",
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nstep = 10,
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iprint = 1,
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isave = 100,
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dt = 2.D0,
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tprnfor = .TRUE.,
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 18.6655,
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nat = 96,
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ntyp = 2,
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ecutwfc = 85.D0,
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input_dft = 'PBE0', ! exx related optional
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/
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&ELECTRONS
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electron_dynamics = "verlet",
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emass = 100.D0,
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emass_cutoff = 10.D0,
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/
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&IONS
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ion_dynamics = "verlet",
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ion_temperature = 'nose',
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fnosep = 60,
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tempw = 300.0,
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nhpcl = 4,
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nhptyp = 2,
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ndega = -3,
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/
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&WANNIER
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nit = 60,
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calwf = 3,
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tolw = 5.D-7,
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nsteps = 40,
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adapt = .FALSE.
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wfdt = 4.D0,
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wf_q = 500,
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wf_friction = 0.3D0,
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exx_neigh = 60, ! exx related optional
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exx_dis_cutoff = 8.0D0, ! exx related optional
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exx_ps_rcut_self = 6.0D0, ! exx related optional
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exx_ps_rcut_pair = 5.0D0, ! exx related optional
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exx_me_rcut_self = 9.3D0, ! exx related optional
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exx_me_rcut_pair = 7.0D0, ! exx related optional
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exx_poisson_eps = 1.D-6, ! exx related optional
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/
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ATOMIC_SPECIES
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O 16.0D0 O_HSCV_PBE-1.0.UPF
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H 2.0D0 H_HSCV_PBE-1.0.UPF
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ATOMIC_POSITIONS {bohr}
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O 16.115500 -21.906700 97.672200
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O 11.535400 -10.947300 92.713400
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O 22.991200 -32.624600 80.239500
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O 7.112770 -28.170900 92.139600
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O 9.498750 -20.522900 94.523300
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O 16.614700 -17.437400 86.715700
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O -0.250940 -32.047100 93.581100
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O 17.469200 -24.812800 91.772600
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O 9.524150 -34.655800 88.823200
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O 8.646670 -23.127000 80.473000
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O 3.661560 -29.162100 95.102700
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O 20.994300 -22.003300 94.398000
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O 13.729200 -21.798100 86.691800
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O 15.328800 -31.839300 89.628700
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O 4.948030 -32.134500 86.140100
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O 19.106100 -28.885300 88.403200
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O 5.670910 -20.621000 91.015300
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O 12.086300 -41.887700 91.442500
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O 12.404700 -26.504100 97.555400
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O 10.641400 -15.725800 76.697100
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O 10.104400 -19.437800 83.896400
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O 16.785300 -25.509200 85.375900
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O 17.737300 -33.450200 82.239200
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O 8.784620 -34.029400 81.163300
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O 20.335500 -22.655000 102.239000
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O 14.653500 -29.344700 101.390000
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O 3.948620 -24.674200 98.203400
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O 2.253850 -34.988000 89.772700
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O 24.790200 -21.673500 86.279900
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O 15.698800 -16.475400 96.577500
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O 26.331200 -26.456600 86.658800
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O 10.426000 -30.654900 84.468000
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H 16.323000 -22.057300 99.444200
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H 17.805500 -22.052000 96.880900
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H 11.264800 -12.795200 93.484300
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H 12.783800 -11.097400 91.358800
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H 22.615100 -31.097300 78.995100
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H 21.289700 -33.353500 80.136300
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H 8.874440 -28.650000 92.204500
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H 6.738120 -27.809200 90.354400
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H 11.025500 -21.181700 93.585400
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H 10.053800 -18.739800 94.771200
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H 17.089900 -16.687100 85.066300
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H 18.243400 -17.453800 87.831500
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H 0.771254 -33.440800 92.850400
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H -1.344430 -31.981600 92.151100
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H 17.976600 -26.316900 90.895600
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H 15.696700 -24.455100 91.412200
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H 9.276290 -36.419400 88.523400
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H 8.937950 -34.298700 90.486600
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H 8.959260 -22.445900 78.616300
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H 9.674190 -24.695100 80.326400
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H 2.242770 -29.899100 94.126800
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H 4.886080 -28.868000 93.774200
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H 19.714200 -22.948700 93.611500
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H 21.652000 -22.956400 95.845600
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H 12.531000 -20.831800 85.599700
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H 14.986200 -20.438000 86.854800
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H 16.764800 -30.766000 89.014600
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H 15.479200 -33.493700 88.721100
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H 4.740850 -32.317400 84.322400
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H 6.658540 -32.636600 86.497100
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H 20.699400 -29.497400 87.624300
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H 18.241900 -27.830000 87.234100
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H 6.948440 -20.535300 92.366100
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H 4.306240 -21.416800 92.137900
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H 12.502400 -41.428400 89.550100
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H 10.920200 -43.186800 91.345800
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H 13.457900 -25.121800 96.981100
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H 11.911800 -27.632200 96.098200
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H 9.866910 -15.303500 78.580700
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H 12.517400 -15.986700 76.917000
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H 9.713850 -17.788500 83.136700
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H 9.478480 -20.537700 82.608900
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H 18.229500 -24.517200 84.674900
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H 15.538000 -24.205700 85.935800
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H 16.676500 -32.031400 82.501200
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H 16.892700 -34.270500 80.756400
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H 6.953730 -33.709700 80.944500
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H 9.148410 -32.575400 82.290700
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H 21.725900 -22.265600 103.388000
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H 21.125900 -23.441700 100.747000
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H 14.257300 -28.577300 99.627300
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H 15.161200 -27.788000 102.229000
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H 5.692090 -24.652400 98.808100
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H 3.351460 -26.335500 97.706200
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H 3.446270 -36.127900 90.536800
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H 3.289630 -34.010300 88.610200
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H 26.192100 -20.735400 85.692000
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H 24.818900 -21.432700 88.079500
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H 16.879000 -15.631100 95.272300
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H 15.867200 -18.318100 96.720300
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H 25.902300 -24.719700 86.187200
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H 27.198800 -27.406300 85.341600
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H 10.923400 -31.391500 86.097500
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H 12.225900 -30.308000 83.613300
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