mirror of https://gitlab.com/QEF/q-e.git
1203 lines
74 KiB
Plaintext
1203 lines
74 KiB
Plaintext
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Program CP v.5.1 starts on 18Sep2014 at 13:27:21
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI & OpenMP), running on 512 processor cores
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Number of MPI processes: 256
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Threads/MPI process: 2
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R & G space division: proc/nbgrp/npool/nimage = 256
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wavefunctions fft division: fft and procs/group = 2 128
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Dumping input parameters
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Waiting for input...
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Reading input from standard input
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Job Title: (H2O)32 Molecule: CP electron minimization with Wannier (PBE0)
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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./O_HSCV_PBE-1.0.UPF
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file type is UPF v.1
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Reading pseudopotential for specie # 2 from file :
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./H_HSCV_PBE-1.0.UPF
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file type is UPF v.1
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 220
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Print out every 100 MD Steps
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Reads from unit = 50
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Writes to unit = 50
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MD Simulation time step = 4.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 3.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 88654.67 [AU]
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ibrav = 1
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alat = 18.66550000
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a1 = 18.66550000 0.00000000 0.00000000
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a2 = 0.00000000 18.66550000 0.00000000
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a3 = 0.00000000 0.00000000 18.66550000
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b1 = 0.05357478 0.00000000 0.00000000
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b2 = 0.00000000 0.05357478 0.00000000
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b3 = 0.00000000 0.00000000 0.05357478
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omega = 6503.07681696
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Energy Cut-offs
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---------------
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Ecutwfc = 85.0 Ry, Ecutrho = 340.0 Ry, Ecuts = 340.0 Ry
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Gcutwfc = 27.4 , Gcutrho = 54.8 Gcuts = 54.8
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NOTA BENE: refg, mmx = 0.050000 8160
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-07, max = 300
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verlet algorithm for electron dynamics
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with friction frice = 0.1000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.020000
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Electronic states
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-----------------
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Number of Electron = 256, of States = 128
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Occupation numbers :
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 32 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
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16.115500 -21.906700 97.672200
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11.535400 -10.947300 92.713400
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22.991200 -32.624600 80.239500
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7.112770 -28.170900 92.139600
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9.498750 -20.522900 94.523300
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16.614700 -17.437400 86.715700
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-0.250940 -32.047100 93.581100
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17.469200 -24.812800 91.772600
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9.524150 -34.655800 88.823200
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8.646670 -23.127000 80.473000
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3.661560 -29.162100 95.102700
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20.994300 -22.003300 94.398000
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13.729200 -21.798100 86.691800
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15.328800 -31.839300 89.628700
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4.948030 -32.134500 86.140100
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19.106100 -28.885300 88.403200
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5.670910 -20.621000 91.015300
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12.086300 -41.887700 91.442500
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12.404700 -26.504100 97.555400
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10.641400 -15.725800 76.697100
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10.104400 -19.437800 83.896400
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16.785300 -25.509200 85.375900
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17.737300 -33.450200 82.239200
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8.784620 -34.029400 81.163300
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20.335500 -22.655000 102.239000
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14.653500 -29.344700 101.390000
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3.948620 -24.674200 98.203400
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2.253850 -34.988000 89.772700
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24.790200 -21.673500 86.279900
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15.698800 -16.475400 96.577500
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26.331200 -26.456600 86.658800
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10.426000 -30.654900 84.468000
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Species 2 atoms = 64 mass = 3645.78 (a.u.), 2.00 (amu) rcmax = 0.50 (a.u.)
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16.323000 -22.057300 99.444200
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17.805500 -22.052000 96.880900
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11.264800 -12.795200 93.484300
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12.783800 -11.097400 91.358800
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22.615100 -31.097300 78.995100
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21.289700 -33.353500 80.136300
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8.874440 -28.650000 92.204500
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6.738120 -27.809200 90.354400
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11.025500 -21.181700 93.585400
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10.053800 -18.739800 94.771200
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17.089900 -16.687100 85.066300
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18.243400 -17.453800 87.831500
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0.771254 -33.440800 92.850400
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-1.344430 -31.981600 92.151100
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17.976600 -26.316900 90.895600
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15.696700 -24.455100 91.412200
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9.276290 -36.419400 88.523400
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8.937950 -34.298700 90.486600
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8.959260 -22.445900 78.616300
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9.674190 -24.695100 80.326400
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2.242770 -29.899100 94.126800
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4.886080 -28.868000 93.774200
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19.714200 -22.948700 93.611500
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21.652000 -22.956400 95.845600
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12.531000 -20.831800 85.599700
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14.986200 -20.438000 86.854800
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16.764800 -30.766000 89.014600
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15.479200 -33.493700 88.721100
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4.740850 -32.317400 84.322400
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6.658540 -32.636600 86.497100
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20.699400 -29.497400 87.624300
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18.241900 -27.830000 87.234100
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6.948440 -20.535300 92.366100
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4.306240 -21.416800 92.137900
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12.502400 -41.428400 89.550100
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10.920200 -43.186800 91.345800
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13.457900 -25.121800 96.981100
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11.911800 -27.632200 96.098200
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9.866910 -15.303500 78.580700
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12.517400 -15.986700 76.917000
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9.713850 -17.788500 83.136700
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9.478480 -20.537700 82.608900
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18.229500 -24.517200 84.674900
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15.538000 -24.205700 85.935800
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16.676500 -32.031400 82.501200
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16.892700 -34.270500 80.756400
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6.953730 -33.709700 80.944500
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9.148410 -32.575400 82.290700
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21.725900 -22.265600 103.388000
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21.125900 -23.441700 100.747000
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14.257300 -28.577300 99.627300
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15.161200 -27.788000 102.229000
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5.692090 -24.652400 98.808100
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3.351460 -26.335500 97.706200
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3.446270 -36.127900 90.536800
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3.289630 -34.010300 88.610200
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26.192100 -20.735400 85.692000
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24.818900 -21.432700 88.079500
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16.879000 -15.631100 95.272300
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15.867200 -18.318100 96.720300
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25.902300 -24.719700 86.187200
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27.198800 -27.406300 85.341600
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10.923400 -31.391500 86.097500
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12.225900 -30.308000 83.613300
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Ionic position read from input file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iverbosity = 0
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 18.6655 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 18.6655 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 18.6655 0.0000 0.0000 1.0000
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 36 36 8 2680 2680 324
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Max 38 38 10 2702 2702 358
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Sum 9425 9425 2361 688245 688245 86407
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Tot 4713 4713 1181
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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120 120 120 120 120 1 1 1 256
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 120 120
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Local number of cell to store the grid ( nrxx ) = 14400
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Number of x-y planes for each processors:
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 1 0 1 0 1 0 1 0 1 0
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nr3l = 0 0 0 0 0 0 0 0 0 0
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nr3l = 0 0 0 0 0 0
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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120 120 120 120 120 1 1 1 256
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 120 120
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Local number of cell to store the grid ( nrxx ) = 14400
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Number of x-y planes for each processors:
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 1 0 1 0 1 0 1 0 1 0
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nr3sl = 0 0 0 0 0 0 0 0 0 0
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nr3sl = 0 0 0 0 0 0
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngm_g) MinLocal MaxLocal Average
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344123 1340 1351 1344.23
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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344123 1340 1351 1344.23
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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43204 162 179 168.77
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System geometry initialization
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------------------------------
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ibrav = 1 cell parameters read from input file
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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00271 with 121 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 11* 11 procs
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Pseudopotentials initialization
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-------------------------------
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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dion
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0.2201
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Specie: 2
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dion
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----------------------------------------------------
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Exact Exchange Using Wannier Function Initialization
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----------------------------------------------------
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The references for this algorithm are:
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(i) theory: X. Wu , A. Selloni, and R. Car, Phys. Rev. B 79, 085102 (2009).
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(ii) implementation: H.-Y. Ko, B. Santra, R. A. DiStasio, L. Kong, and R. Car, arxiv.
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Parallelization info :
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electronic states 128
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MPI tasks 256
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omp threads/MPI task 2
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Taskgroups 2
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This is an exact exchange calculation from scratch.
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To generate Wannier functions, exact exchange will
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be turned off in the beginning ...
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parameters used in exact exchange calculation
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radius to compute pairs: 8.0 A.U. maximum number of neighbors: 60
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parameters used to solve Poisson equation
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radius for self potential: 6.0 A.U. radius for pair potential: 5.0 A.U.
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Poisson solver discretized using 7 points in each dimension
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parameters used for multipole expansion
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radius for self potential: 9.3 A.U. radius for pair potential: 7.0 A.U.
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maximum angular momentum: 6
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number of grid points in Poisson spehere
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self potential: 240369 pair potential: 138985
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number of grid points in multipole expansion spehere:
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self potential: 895731 pair potential: 381915
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----------------------------------------------------
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------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
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DYNAMICS PARAMETERS
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FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0
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TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000
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DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
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20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
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AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
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INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO .//water.spr
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WANNIER CENTERS WRITTEN TO .//water.wfc
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SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
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-------------------------------------------------------------------------------
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wannier_startup IBRAV SELECTED: 1
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WANNIER SETUP : check G vectors and weights
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inw = 1: 1 0 0 1.000000
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inw = 2: 0 1 0 1.000000
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inw = 3: 0 0 1 1.000000
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Translations to be done 3
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ibrav selected: 1
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Translation 1 for 43204 G vectors
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Translation 2 for 43204 G vectors
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Translation 3 for 175 G vectors
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.11331319
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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Wave Initialization: random initial wave-functions
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Occupation number from init
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nbnd = 128
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
|
|
formf: eself= 970.22763
|
|
formf: vps(g=0)= -0.0005816 rhops(g=0)= -0.0009161
|
|
formf: sum_g vps(g)= -2.9639734 sum_g rhops(g)= -4.3105522
|
|
formf: vps(g=0)= -0.0001219 rhops(g=0)= -0.0001527
|
|
formf: sum_g vps(g)= -1.7276381 sum_g rhops(g)= -0.7184254
|
|
Delta V(G=0): 0.030893Ry, 0.840638eV
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 256.000000 in r-space = 256.000000
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
1 59.368382999331743 0.0 0.00 347.130223602062 347.130223602062 347.130223602062 406.498606601394 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.821E-01 Not Generated
|
|
2 412.334279008692079 0.0 0.00 196.291575398497 196.291575398497 196.291575398497 608.625854407189 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.922E-01 Not Generated
|
|
3 613.007251702980625 0.0 0.00 22.100813414623 22.100813414623 22.100813414623 635.108065117604 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.141E-01 Not Generated
|
|
4 678.331690323113435 0.0 0.00 -112.648699568910 -112.648699568910 -112.648699568910 565.682990754203 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.828E-01 Not Generated
|
|
5 701.172431074769975 0.0 0.00 -183.572177603267 -183.572177603267 -183.572177603267 517.600253471503 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.027E-01 Not Generated
|
|
6 655.573816253817540 0.0 0.00 -202.403917111081 -202.403917111081 -202.403917111081 453.169899142736 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.146E-01 Not Generated
|
|
7 540.962508225248598 0.0 0.00 -201.211970198948 -201.211970198948 -201.211970198948 339.750538026301 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.819E-01 Not Generated
|
|
8 438.939931180319718 0.0 0.00 -206.568856879293 -206.568856879293 -206.568856879293 232.371074301027 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.094E-01 Not Generated
|
|
9 376.989249260435599 0.0 0.00 -228.381902104058 -228.381902104058 -228.381902104058 148.607347156377 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.562E-02 Not Generated
|
|
10 340.657884677883203 0.0 0.00 -263.240334188258 -263.240334188258 -263.240334188258 77.417550489625 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.254E-02 Not Generated
|
|
11 326.776701324565636 0.0 0.00 -302.637847349745 -302.637847349745 -302.637847349745 24.138853974821 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.998E-02 Not Generated
|
|
12 307.158975147790784 0.0 0.00 -338.368759654623 -338.368759654623 -338.368759654623 -31.209784506832 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.799E-02 Not Generated
|
|
13 293.108594447212681 0.0 0.00 -366.447012873905 -366.447012873905 -366.447012873905 -73.338418426692 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.554E-02 Not Generated
|
|
14 267.831798878658049 0.0 0.00 -386.510430016159 -386.510430016159 -386.510430016159 -118.678631137501 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.929E-02 Not Generated
|
|
15 236.449175908050165 0.0 0.00 -400.841226836243 -400.841226836243 -400.841226836243 -164.392050928193 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.418E-02 Not Generated
|
|
16 217.003251766252475 0.0 0.00 -412.456843317960 -412.456843317960 -412.456843317960 -195.453591551707 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.088E-02 Not Generated
|
|
17 195.577169107002078 0.0 0.00 -423.309324695588 -423.309324695588 -423.309324695588 -227.732155588586 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.440E-02 Not Generated
|
|
18 165.341923442839516 0.0 0.00 -434.323064353344 -434.323064353344 -434.323064353344 -268.981140910505 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.052E-02 Not Generated
|
|
19 145.176436820115697 0.0 0.00 -445.805359454708 -445.805359454708 -445.805359454708 -300.628922634592 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.332E-02 Not Generated
|
|
20 130.576638455936063 0.0 0.00 -457.143731305492 -457.143731305492 -457.143731305492 -326.567092849556 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.559E-02 Not Generated
|
|
21 120.995881280060189 0.0 0.00 -467.427795315407 -467.427795315407 -467.427795315407 -346.431914035347 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.879E-02 Not Generated
|
|
22 127.276290577760264 0.0 0.00 -476.152703607098 -476.152703607098 -476.152703607098 -348.876413029338 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.209E-02 Not Generated
|
|
23 122.124997239794553 0.0 0.00 -483.046245175509 -483.046245175509 -483.046245175509 -360.921247935715 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.876E-02 Not Generated
|
|
24 108.666222822982576 0.0 0.00 -488.605148057558 -488.605148057558 -488.605148057558 -379.938925234576 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.593E-02 Not Generated
|
|
25 96.649296710789599 0.0 0.00 -493.569488522680 -493.569488522680 -493.569488522680 -396.920191811890 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.303E-02 Not Generated
|
|
26 84.486665170729083 0.0 0.00 -498.457875059465 -498.457875059465 -498.457875059465 -413.971209888736 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.385E-02 Not Generated
|
|
27 72.971217690033455 0.0 0.00 -503.505497589109 -503.505497589109 -503.505497589109 -430.534279899075 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.026E-02 Not Generated
|
|
28 63.034797600000786 0.0 0.00 -508.628777713662 -508.628777713662 -508.628777713662 -445.593980113661 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.427E-02 Not Generated
|
|
29 54.821888511775356 0.0 0.00 -513.570982431883 -513.570982431883 -513.570982431883 -458.749093920107 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.481E-03 Not Generated
|
|
30 47.190401347156808 0.0 0.00 -518.112453355433 -518.112453355433 -518.112453355433 -470.922052008276 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.523E-03 Not Generated
|
|
31 32.951253625584435 0.0 0.00 -522.118171125030 -522.118171125030 -522.118171125030 -489.166917499445 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.427E-03 Not Generated
|
|
32 26.901189662499007 0.0 0.00 -525.690785902009 -525.690785902009 -525.690785902009 -498.789596239510 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.724E-03 Not Generated
|
|
33 23.773495244681982 0.0 0.00 -528.852565606260 -528.852565606260 -528.852565606260 -505.079070361578 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.143E-03 Not Generated
|
|
34 23.268782485008018 0.0 0.00 -531.611980855106 -531.611980855106 -531.611980855106 -508.343198370098 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.019E-02 Not Generated
|
|
35 36.324706299152076 0.0 0.00 -533.961245755218 -533.961245755218 -533.961245755218 -497.636539456066 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.749E-03 Not Generated
|
|
36 28.521498718646569 0.0 0.00 -535.729484239233 -535.729484239233 -535.729484239233 -507.207985520587 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.233E-02 Not Generated
|
|
37 26.849695030293226 0.0 0.00 -537.102378878507 -537.102378878507 -537.102378878507 -510.252683848214 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.945E-03 Not Generated
|
|
38 30.606914207056573 0.0 0.00 -538.206548770223 -538.206548770223 -538.206548770223 -507.599634563166 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.946E-03 Not Generated
|
|
39 19.388779660812681 0.0 0.00 -539.070653269469 -539.070653269469 -539.070653269469 -519.681873608656 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.634E-03 Not Generated
|
|
40 10.898976755477355 0.0 0.00 -539.855382921091 -539.855382921091 -539.855382921091 -528.956406165614 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.751E-04 Not Generated
|
|
41 8.666879007831909 0.0 0.00 -540.670999777582 -540.670999777582 -540.670999777582 -532.004120769751 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.542E-04 Not Generated
|
|
42 7.365372164445335 0.0 0.00 -541.540733751477 -541.540733751477 -541.540733751477 -534.175361587032 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.806E-04 Not Generated
|
|
43 6.341973637154590 0.0 0.00 -542.449109861704 -542.449109861704 -542.449109861704 -536.107136224550 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.407E-04 Not Generated
|
|
44 5.623104584446379 0.0 0.00 -543.357574252347 -543.357574252347 -543.357574252347 -537.734469667900 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.927E-04 Not Generated
|
|
45 5.096646734595055 0.0 0.00 -544.221565459343 -544.221565459343 -544.221565459343 -539.124918724748 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.627E-04 Not Generated
|
|
46 4.681720097797038 0.0 0.00 -545.005442496641 -545.005442496641 -545.005442496641 -540.323722398844 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.713E-04 Not Generated
|
|
47 4.350834907700921 0.0 0.00 -545.689050158732 -545.689050158732 -545.689050158732 -541.338215251031 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.981E-04 Not Generated
|
|
48 4.099072054392702 0.0 0.00 -546.267693615262 -546.267693615262 -546.267693615262 -542.168621560870 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.915E-04 Not Generated
|
|
49 3.848722213242971 0.0 0.00 -546.748554272085 -546.748554272085 -546.748554272085 -542.899832058842 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.988E-04 Not Generated
|
|
50 3.541207483115840 0.0 0.00 -547.146262188112 -547.146262188112 -547.146262188112 -543.605054704996 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.281E-04 Not Generated
|
|
51 3.307171561351363 0.0 0.00 -547.478350591146 -547.478350591146 -547.478350591146 -544.171179029795 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.273E-04 Not Generated
|
|
52 3.204666264574279 0.0 0.00 -547.760789944012 -547.760789944012 -547.760789944012 -544.556123679437 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.079E-04 Not Generated
|
|
53 3.148562722334679 0.0 0.00 -548.005669244103 -548.005669244103 -548.005669244103 -544.857106521769 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.116E-04 Not Generated
|
|
54 3.094255254804326 0.0 0.00 -548.221174073071 -548.221174073071 -548.221174073071 -545.126918818267 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.831E-04 Not Generated
|
|
55 3.108117370611848 0.0 0.00 -548.412445766966 -548.412445766966 -548.412445766966 -545.304328396355 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.477E-04 Not Generated
|
|
56 3.545389010307511 0.0 0.00 -548.582422645310 -548.582422645310 -548.582422645310 -545.037033635002 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.745E-03 Not Generated
|
|
57 6.918305307653590 0.0 0.00 -548.731837459752 -548.731837459752 -548.731837459752 -541.813532152098 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.515E-03 Not Generated
|
|
58 13.116780554233937 0.0 0.00 -548.852427401086 -548.852427401086 -548.852427401086 -535.735646846852 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.454E-04 Not Generated
|
|
59 3.478618443581343 0.0 0.00 -548.908808443754 -548.908808443754 -548.908808443754 -545.430190000173 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.689E-04 Not Generated
|
|
60 2.444515799321147 0.0 0.00 -548.936814994307 -548.936814994307 -548.936814994307 -546.492299194986 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.835E-04 Not Generated
|
|
61 2.162391239237829 0.0 0.00 -548.965746340148 -548.965746340148 -548.965746340148 -546.803355100910 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.453E-04 Not Generated
|
|
62 1.866150722055149 0.0 0.00 -549.011045020111 -549.011045020111 -549.011045020111 -547.144894298055 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.259E-04 Not Generated
|
|
63 1.614101058146298 0.0 0.00 -549.076691394454 -549.076691394454 -549.076691394454 -547.462590336308 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.117E-04 Not Generated
|
|
64 1.409443871377735 0.0 0.00 -549.158324145609 -549.158324145609 -549.158324145609 -547.748880274231 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.980E-05 Not Generated
|
|
65 1.250352503068194 0.0 0.00 -549.247746607338 -549.247746607338 -549.247746607338 -547.997394104270 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.656E-05 Not Generated
|
|
66 1.124397970194418 0.0 0.00 -549.336707436528 -549.336707436528 -549.336707436528 -548.212309466334 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.273E-05 Not Generated
|
|
67 1.016006001910298 0.0 0.00 -549.419209810157 -549.419209810157 -549.419209810157 -548.403203808247 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.966E-05 Not Generated
|
|
68 0.913884308710022 0.0 0.00 -549.492214251755 -549.492214251755 -549.492214251755 -548.578329943045 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.068E-05 Not Generated
|
|
69 0.814595189541273 0.0 0.00 -549.555178262115 -549.555178262115 -549.555178262115 -548.740583072574 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.674E-05 Not Generated
|
|
70 0.721436577085470 0.0 0.00 -549.609103054375 -549.609103054375 -549.609103054375 -548.887666477290 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.482E-05 Not Generated
|
|
71 0.640602777368073 0.0 0.00 -549.655632808983 -549.655632808983 -549.655632808983 -549.015030031615 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.654E-05 Not Generated
|
|
72 0.577235428347247 0.0 0.00 -549.696463266533 -549.696463266533 -549.696463266533 -549.119227838186 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.766E-05 Not Generated
|
|
73 0.532815982722093 0.0 0.00 -549.733067348505 -549.733067348505 -549.733067348505 -549.200251365783 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.738E-05 Not Generated
|
|
74 0.504314063485673 0.0 0.00 -549.766626317583 -549.766626317583 -549.766626317583 -549.262312254097 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.720E-05 Not Generated
|
|
75 0.485317153184352 0.0 0.00 -549.798049613110 -549.798049613110 -549.798049613110 -549.312732459926 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.367E-05 Not Generated
|
|
76 0.469106443449144 0.0 0.00 -549.828012679734 -549.828012679734 -549.828012679734 -549.358906236284 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.961E-05 Not Generated
|
|
77 0.452251861796209 0.0 0.00 -549.856991012002 -549.856991012002 -549.856991012002 -549.404739150206 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.116E-05 Not Generated
|
|
78 0.435904726273083 0.0 0.00 -549.885290407560 -549.885290407560 -549.885290407560 -549.449385681287 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.007E-05 Not Generated
|
|
79 0.423290204491001 0.0 0.00 -549.913077051348 -549.913077051348 -549.913077051348 -549.489786846857 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.983E-05 Not Generated
|
|
80 0.415532705460096 0.0 0.00 -549.940408438922 -549.940408438922 -549.940408438922 -549.524875733462 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.551E-05 Not Generated
|
|
81 0.409584956310612 0.0 0.00 -549.967264385052 -549.967264385052 -549.967264385052 -549.557679428742 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.255E-05 Not Generated
|
|
82 0.399760947498426 0.0 0.00 -549.993578027886 -549.993578027886 -549.993578027886 -549.593817080388 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.332E-05 Not Generated
|
|
83 0.381138541736615 0.0 0.00 -550.019263555622 -550.019263555622 -550.019263555622 -549.638125013886 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.812E-05 Not Generated
|
|
84 0.352116084571668 0.0 0.00 -550.044235948924 -550.044235948924 -550.044235948924 -549.692119864353 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.186E-05 Not Generated
|
|
85 0.314798290401661 0.0 0.00 -550.068419520274 -550.068419520274 -550.068419520274 -549.753621229873 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.671E-06 Not Generated
|
|
86 0.273727855703056 0.0 0.00 -550.091745801812 -550.091745801812 -550.091745801812 -549.818017946109 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.264E-06 Not Generated
|
|
87 0.234224076475803 0.0 0.00 -550.114144982161 -550.114144982161 -550.114144982161 -549.879920905685 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.366E-05 Not Generated
|
|
88 0.201205979264462 0.0 0.00 -550.135536797796 -550.135536797796 -550.135536797796 -549.934330818531 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.321E-05 Not Generated
|
|
89 0.178694789629511 0.0 0.00 -550.155825956433 -550.155825956433 -550.155825956433 -549.977131166803 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.954E-05 Not Generated
|
|
90 0.169763723943857 0.0 0.00 -550.174904484149 -550.174904484149 -550.174904484149 -550.005140760205 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.560E-05 Not Generated
|
|
91 0.176521510791508 0.0 0.00 -550.192660213535 -550.192660213535 -550.192660213535 -550.016138702743 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.817E-05 Not Generated
|
|
92 0.199628071172130 0.0 0.00 -550.208988256696 -550.208988256696 -550.208988256696 -550.009360185524 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.720E-05 Not Generated
|
|
93 0.236958603147257 0.0 0.00 -550.223801542975 -550.223801542975 -550.223801542975 -549.986842939827 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.063E-05 Not Generated
|
|
94 0.281806869746496 0.0 0.00 -550.237037689859 -550.237037689859 -550.237037689859 -549.955230820113 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.791E-05 Not Generated
|
|
95 0.322581603469076 0.0 0.00 -550.248662875179 -550.248662875179 -550.248662875179 -549.926081271710 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.029E-05 Not Generated
|
|
96 0.346488993887670 0.0 0.00 -550.258676966113 -550.258676966113 -550.258676966113 -549.912187972226 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.148E-05 Not Generated
|
|
97 0.346193717120270 0.0 0.00 -550.267125529794 -550.267125529794 -550.267125529794 -549.920931812674 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.251E-05 Not Generated
|
|
98 0.323456887235802 0.0 0.00 -550.274115453169 -550.274115453169 -550.274115453169 -549.950658565933 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.726E-05 Not Generated
|
|
99 0.285879873676442 0.0 0.00 -550.279820205830 -550.279820205830 -550.279820205830 -549.993940332154 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.172E-05 Not Generated
|
|
100 0.240948800128384 0.0 0.00 -550.284462558691 -550.284462558691 -550.284462558691 -550.043513758562 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: ./water_50.save
|
|
restart file written in 5.605 sec.
|
|
|
|
MLWF step 20 Convergence = 7.372E-06 Not Generated
|
|
101 0.193456206275289 0.0 0.00 -550.288279293505 -550.288279293505 -550.288279293505 -550.094823087230 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.697E-06 Not Generated
|
|
102 0.146653081550334 0.0 0.00 -550.291483997237 -550.291483997237 -550.291483997237 -550.144830915686 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 5.070E-07 Generated
|
|
103 0.100917733901646 0.0 0.00 -550.294241365865 -550.294241365865 -550.294241365865 -550.193323631963 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 9.927E-07 Generated
|
|
104 0.068965592229219 0.0 0.00 -550.296658610860 -550.296658610860 -550.296658610860 -550.227693018630 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 16 Convergence = 1.497E-07 Generated
|
|
105 0.042432100714500 0.0 0.00 -550.298783226854 -550.298783226854 -550.298783226854 -550.256351126139 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 7 Convergence = 3.117E-07 Generated
|
|
106 0.027430215931303 0.0 0.00 -550.300633793002 -550.300633793002 -550.300633793002 -550.273203577071 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.261E-06 Not Generated
|
|
107 0.014183595232825 0.0 0.00 -550.302208563413 -550.302208563413 -550.302208563413 -550.288024968180 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.763E-06 Not Generated
|
|
108 0.008152744631509 0.0 0.00 -550.303513771197 -550.303513771197 -550.303513771197 -550.295361026565 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.026E-06 Not Generated
|
|
109 0.006486952726304 0.0 0.00 -550.304562001647 -550.304562001647 -550.304562001647 -550.298075048921 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 5 Convergence = 8.939E-07 Generated
|
|
110 0.005308025439811 0.0 0.00 -550.305376819201 -550.305376819201 -550.305376819201 -550.300068793762 0.0000 0.0000 0.0000 0.0000
|
|
|
|
Exact Exchange is turned on ...
|
|
MLWF step 8 Convergence = 6.104E-07 Generated
|
|
nj_max nj_min nj_avg : 12 9 10.23
|
|
111 0.005617179405779 0.0 0.00 -31.392542931014 -550.086905682665 -550.086905682665 -550.086905682665 -550.081288503259 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 9.986E-07 Generated
|
|
nj_max nj_min nj_avg : 12 9 10.23
|
|
112 0.007505097309418 0.0 0.00 -31.400002019770 -550.091471677242 -550.091471677242 -550.091471677242 -550.083966579933 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 5 Convergence = 3.202E-07 Generated
|
|
nj_max nj_min nj_avg : 12 9 10.23
|
|
113 0.010539931201353 0.0 0.00 -31.412926711004 -550.098020168989 -550.098020168989 -550.098020168989 -550.087480237788 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 3.398E-07 Generated
|
|
nj_max nj_min nj_avg : 12 9 10.23
|
|
114 0.012621594871883 0.0 0.00 -31.429146612518 -550.104892229632 -550.104892229632 -550.104892229632 -550.092270634760 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 5.416E-07 Generated
|
|
nj_max nj_min nj_avg : 12 9 10.22
|
|
115 0.013317105344519 0.0 0.00 -31.446560322316 -550.110807648110 -550.110807648110 -550.110807648110 -550.097490542765 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 7 Convergence = 5.266E-07 Generated
|
|
nj_max nj_min nj_avg : 12 9 10.22
|
|
116 0.012764092100591 0.0 0.00 -31.463425224188 -550.115171476439 -550.115171476439 -550.115171476439 -550.102407384338 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 7.054E-07 Generated
|
|
nj_max nj_min nj_avg : 12 9 10.22
|
|
117 0.010842449575242 0.0 0.00 -31.478415774354 -550.117951929277 -550.117951929277 -550.117951929277 -550.107109479702 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 5 Convergence = 4.769E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
118 0.008679490910742 0.0 0.00 -31.490676358336 -550.119480672824 -550.119480672824 -550.119480672824 -550.110801181913 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 2.151E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
119 0.006462909361306 0.0 0.00 -31.499828473967 -550.120235787790 -550.120235787790 -550.120235787790 -550.113772878428 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 4 Convergence = 7.806E-08 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
120 0.004763427283001 0.0 0.00 -31.505885424318 -550.120637772343 -550.120637772343 -550.120637772343 -550.115874345060 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 4.353E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
121 0.003519333033166 0.0 0.00 -31.509175178636 -550.120965770422 -550.120965770422 -550.120965770422 -550.117446437388 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 6.162E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
122 0.002685111372626 0.0 0.00 -31.510232526368 -550.121345613351 -550.121345613351 -550.121345613351 -550.118660501978 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 2.243E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
123 0.002176215004041 0.0 0.00 -31.509695093169 -550.121789246600 -550.121789246600 -550.121789246600 -550.119613031596 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 4 Convergence = 5.882E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
124 0.001914587720950 0.0 0.00 -31.508203851769 -550.122245065837 -550.122245065837 -550.122245065837 -550.120330478116 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 9.363E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
125 0.001650605566898 0.0 0.00 -31.506343545296 -550.122660472317 -550.122660472317 -550.122660472317 -550.121009866750 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 6.307E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.22
|
|
126 0.001412476349261 0.0 0.00 -31.504576468749 -550.122994468884 -550.122994468884 -550.122994468884 -550.121581992534 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 8.532E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
127 0.001182331566172 0.0 0.00 -31.503228683295 -550.123238484119 -550.123238484119 -550.123238484119 -550.122056152553 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 4 Convergence = 3.800E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
128 0.001011514257569 0.0 0.00 -31.502476446646 -550.123401672022 -550.123401672022 -550.123401672022 -550.122390157765 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 9.892E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
129 0.000809110651709 0.0 0.00 -31.502366209427 -550.123506369134 -550.123506369134 -550.123506369134 -550.122697258482 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 5.750E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
130 0.000664352076134 0.0 0.00 -31.502835657163 -550.123573149527 -550.123573149527 -550.123573149527 -550.122908797451 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 4 Convergence = 8.725E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
131 0.000575416062153 0.0 0.00 -31.503751124788 -550.123619233951 -550.123619233951 -550.123619233951 -550.123043817889 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 2.819E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
132 0.000465477424165 0.0 0.00 -31.504941801914 -550.123656681632 -550.123656681632 -550.123656681632 -550.123191204208 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 4 Convergence = 1.016E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
133 0.000425744877520 0.0 0.00 -31.506226165332 -550.123688891496 -550.123688891496 -550.123688891496 -550.123263146619 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 7.934E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
134 0.000354499059012 0.0 0.00 -31.507442601642 -550.123718206325 -550.123718206325 -550.123718206325 -550.123363707266 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 7.819E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
135 0.000298912127162 0.0 0.00 -31.508461566108 -550.123743086470 -550.123743086470 -550.123743086470 -550.123444174342 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 1.341E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
136 0.000254167359749 0.0 0.00 -31.509199925816 -550.123764502937 -550.123764502937 -550.123764502937 -550.123510335577 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 8.958E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
137 0.000217322133097 0.0 0.00 -31.509618745221 -550.123782481267 -550.123782481267 -550.123782481267 -550.123565159134 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 5 Convergence = 7.125E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
138 0.000228056945091 0.0 0.00 -31.509718448233 -550.123795428732 -550.123795428732 -550.123795428732 -550.123567371787 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 5.372E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
139 0.000192010015293 0.0 0.00 -31.509539725227 -550.123809052057 -550.123809052057 -550.123809052057 -550.123617042042 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 4.121E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
140 0.000173630995036 0.0 0.00 -31.509138385683 -550.123821672893 -550.123821672893 -550.123821672893 -550.123648041898 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 9.818E-08 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
141 0.000146643990954 0.0 0.00 -31.508584260634 -550.123833885575 -550.123833885575 -550.123833885575 -550.123687241584 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 3.809E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
142 0.000124163883924 0.0 0.00 -31.507945995460 -550.123843389719 -550.123843389719 -550.123843389719 -550.123719225835 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 4.479E-08 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
143 0.000105282884300 0.0 0.00 -31.507290675376 -550.123852691038 -550.123852691038 -550.123852691038 -550.123747408153 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 1.133E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
144 0.000089238315185 0.0 0.00 -31.506669842929 -550.123860721412 -550.123860721412 -550.123860721412 -550.123771483097 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 1.674E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
145 0.000075503502336 0.0 0.00 -31.506121057231 -550.123867340555 -550.123867340555 -550.123867340555 -550.123791837053 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 6.932E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
146 0.000063765070494 0.0 0.00 -31.505666553753 -550.123872534685 -550.123872534685 -550.123872534685 -550.123808769615 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 2.734E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
147 0.000053835073443 0.0 0.00 -31.505315633098 -550.123878142526 -550.123878142526 -550.123878142526 -550.123824307453 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 9.078E-08 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
148 0.000045562677940 0.0 0.00 -31.505063767233 -550.123881328347 -550.123881328347 -550.123881328347 -550.123835765669 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 7.475E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
149 0.000038781856699 0.0 0.00 -31.504900345051 -550.123883656038 -550.123883656038 -550.123883656038 -550.123844874181 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 4.963E-08 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
150 0.000033292831421 0.0 0.00 -31.504809452352 -550.123885325157 -550.123885325157 -550.123885325157 -550.123852032326 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 6.465E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
151 0.000028872285232 0.0 0.00 -31.504773591098 -550.123886597039 -550.123886597039 -550.123886597039 -550.123857724754 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 5.424E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
152 0.000025296545178 0.0 0.00 -31.504775838511 -550.123887617874 -550.123887617874 -550.123887617874 -550.123862321328 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 7.807E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
153 0.000024740206097 0.0 0.00 -31.504800914438 -550.123887822615 -550.123887822615 -550.123887822615 -550.123863082409 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 3 Convergence = 3.740E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
154 0.000024223242278 0.0 0.00 -31.504838285811 -550.123888158466 -550.123888158466 -550.123888158466 -550.123863935224 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 3.556E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
155 0.000021281271357 0.0 0.00 -31.504879673353 -550.123888369805 -550.123888369805 -550.123888369805 -550.123867088534 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 4.883E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
156 0.000018648719255 0.0 0.00 -31.504920178796 -550.123888412555 -550.123888412555 -550.123888412555 -550.123869763836 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 5.910E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
157 0.000016382517575 0.0 0.00 -31.504957928369 -550.123888712212 -550.123888712212 -550.123888712212 -550.123872329694 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 2.468E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
158 0.000014481817805 0.0 0.00 -31.504991128990 -550.123887984869 -550.123887984869 -550.123887984869 -550.123873503052 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 5.071E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
159 0.000012891148719 0.0 0.00 -31.505021875707 -550.123887796178 -550.123887796178 -550.123887796178 -550.123874905029 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 4.447E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
160 0.000011552333026 0.0 0.00 -31.505050266378 -550.123887349967 -550.123887349967 -550.123887349967 -550.123875797634 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 3.581E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
161 0.000010416978602 0.0 0.00 -31.505077508601 -550.123887061799 -550.123887061799 -550.123887061799 -550.123876644820 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 2 Convergence = 4.915E-07 Generated
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
162 0.000009447376229 0.0 0.00 -31.505103921608 -550.123886853907 -550.123886853907 -550.123886853907 -550.123877406531 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.944738D-05 0.1D-04 0.207892D-06 0.1D-04 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
MLWF step 3 Convergence = 8.864E-07 Generated
|
|
|
|
* Physical Quantities at step: 163
|
|
nj_max nj_min nj_avg : 12 8 10.21
|
|
|
|
|
|
total energy = -550.12388619176 Hartree a.u.
|
|
kinetic energy = 404.14394 Hartree a.u.
|
|
electrostatic energy = -751.36666 Hartree a.u.
|
|
esr = 0.04259 Hartree a.u.
|
|
eself = 970.22763 Hartree a.u.
|
|
pseudopotential energy = -129.39633 Hartree a.u.
|
|
n-l pseudopotential energy = 62.31580 Hartree a.u.
|
|
exchange-correlation energy = -104.31551 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
exx energy = -31.50513 Hartree a.u.
|
|
total energy with exx = -550.12389 Hartree a.u.
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-26.10 -26.02 -25.93 -25.88 -25.81 -25.77 -25.70 -25.69 -25.62 -25.58
|
|
-25.55 -25.43 -25.37 -25.28 -25.25 -25.23 -25.17 -24.98 -24.93 -24.91
|
|
-24.84 -24.79 -24.67 -24.64 -24.60 -24.42 -24.39 -24.30 -24.27 -24.17
|
|
-23.98 -23.86 -12.67 -12.62 -12.52 -12.48 -12.38 -12.31 -12.30 -12.20
|
|
-12.13 -12.11 -12.07 -12.00 -11.93 -11.85 -11.84 -11.77 -11.69 -11.65
|
|
-11.59 -11.54 -11.49 -11.45 -11.41 -11.35 -11.29 -11.27 -11.21 -11.18
|
|
-11.13 -11.06 -10.85 -10.73 -10.05 -9.76 -9.66 -9.52 -9.44 -9.35
|
|
-9.16 -9.12 -8.94 -8.87 -8.76 -8.61 -8.58 -8.51 -8.47 -8.44
|
|
-8.28 -8.25 -8.14 -8.00 -7.95 -7.86 -7.76 -7.70 -7.61 -7.55
|
|
-7.44 -7.37 -7.24 -7.06 -6.88 -6.67 -6.65 -6.54 -6.41 -6.38
|
|
-6.38 -6.35 -6.25 -6.24 -6.22 -6.20 -6.17 -6.11 -6.09 -6.03
|
|
-5.99 -5.96 -5.93 -5.87 -5.83 -5.78 -5.76 -5.73 -5.68 -5.63
|
|
-5.60 -5.57 -5.52 -5.49 -5.47 -5.38 -5.21 -4.87
|
|
|
|
Allocated memory (kb) = 186606
|
|
|
|
CELL_PARAMETERS
|
|
18.66550000 0.00000000 0.00000000
|
|
0.00000000 18.66550000 0.00000000
|
|
0.00000000 0.00000000 18.66550000
|
|
|
|
System Density [g/cm^3] : 1.1028478060
|
|
|
|
|
|
System Volume [A.U.^3] : 6503.0768169614
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
ATOMIC_POSITIONS
|
|
O 0.161155E+02 -0.219067E+02 0.976722E+02
|
|
O 0.115354E+02 -0.109473E+02 0.927134E+02
|
|
O 0.229912E+02 -0.326246E+02 0.802395E+02
|
|
O 0.711277E+01 -0.281709E+02 0.921396E+02
|
|
O 0.949875E+01 -0.205229E+02 0.945233E+02
|
|
O 0.166147E+02 -0.174374E+02 0.867157E+02
|
|
O -0.250940E+00 -0.320471E+02 0.935811E+02
|
|
O 0.174692E+02 -0.248128E+02 0.917726E+02
|
|
O 0.952415E+01 -0.346558E+02 0.888232E+02
|
|
O 0.864667E+01 -0.231270E+02 0.804730E+02
|
|
O 0.366156E+01 -0.291621E+02 0.951027E+02
|
|
O 0.209943E+02 -0.220033E+02 0.943980E+02
|
|
O 0.137292E+02 -0.217981E+02 0.866918E+02
|
|
O 0.153288E+02 -0.318393E+02 0.896287E+02
|
|
O 0.494803E+01 -0.321345E+02 0.861401E+02
|
|
O 0.191061E+02 -0.288853E+02 0.884032E+02
|
|
O 0.567091E+01 -0.206210E+02 0.910153E+02
|
|
O 0.120863E+02 -0.418877E+02 0.914425E+02
|
|
O 0.124047E+02 -0.265041E+02 0.975554E+02
|
|
O 0.106414E+02 -0.157258E+02 0.766971E+02
|
|
O 0.101044E+02 -0.194378E+02 0.838964E+02
|
|
O 0.167853E+02 -0.255092E+02 0.853759E+02
|
|
O 0.177373E+02 -0.334502E+02 0.822392E+02
|
|
O 0.878462E+01 -0.340294E+02 0.811633E+02
|
|
O 0.203355E+02 -0.226550E+02 0.102239E+03
|
|
O 0.146535E+02 -0.293447E+02 0.101390E+03
|
|
O 0.394862E+01 -0.246742E+02 0.982034E+02
|
|
O 0.225385E+01 -0.349880E+02 0.897727E+02
|
|
O 0.247902E+02 -0.216735E+02 0.862799E+02
|
|
O 0.156988E+02 -0.164754E+02 0.965775E+02
|
|
O 0.263312E+02 -0.264566E+02 0.866588E+02
|
|
O 0.104260E+02 -0.306549E+02 0.844680E+02
|
|
H 0.163230E+02 -0.220573E+02 0.994442E+02
|
|
H 0.178055E+02 -0.220520E+02 0.968809E+02
|
|
H 0.112648E+02 -0.127952E+02 0.934843E+02
|
|
H 0.127838E+02 -0.110974E+02 0.913588E+02
|
|
H 0.226151E+02 -0.310973E+02 0.789951E+02
|
|
H 0.212897E+02 -0.333535E+02 0.801363E+02
|
|
H 0.887444E+01 -0.286500E+02 0.922045E+02
|
|
H 0.673812E+01 -0.278092E+02 0.903544E+02
|
|
H 0.110255E+02 -0.211817E+02 0.935854E+02
|
|
H 0.100538E+02 -0.187398E+02 0.947712E+02
|
|
H 0.170899E+02 -0.166871E+02 0.850663E+02
|
|
H 0.182434E+02 -0.174538E+02 0.878315E+02
|
|
H 0.771254E+00 -0.334408E+02 0.928504E+02
|
|
H -0.134443E+01 -0.319816E+02 0.921511E+02
|
|
H 0.179766E+02 -0.263169E+02 0.908956E+02
|
|
H 0.156967E+02 -0.244551E+02 0.914122E+02
|
|
H 0.927629E+01 -0.364194E+02 0.885234E+02
|
|
H 0.893795E+01 -0.342987E+02 0.904866E+02
|
|
H 0.895926E+01 -0.224459E+02 0.786163E+02
|
|
H 0.967419E+01 -0.246951E+02 0.803264E+02
|
|
H 0.224277E+01 -0.298991E+02 0.941268E+02
|
|
H 0.488608E+01 -0.288680E+02 0.937742E+02
|
|
H 0.197142E+02 -0.229487E+02 0.936115E+02
|
|
H 0.216520E+02 -0.229564E+02 0.958456E+02
|
|
H 0.125310E+02 -0.208318E+02 0.855997E+02
|
|
H 0.149862E+02 -0.204380E+02 0.868548E+02
|
|
H 0.167648E+02 -0.307660E+02 0.890146E+02
|
|
H 0.154792E+02 -0.334937E+02 0.887211E+02
|
|
H 0.474085E+01 -0.323174E+02 0.843224E+02
|
|
H 0.665854E+01 -0.326366E+02 0.864971E+02
|
|
H 0.206994E+02 -0.294974E+02 0.876243E+02
|
|
H 0.182419E+02 -0.278300E+02 0.872341E+02
|
|
H 0.694844E+01 -0.205353E+02 0.923661E+02
|
|
H 0.430624E+01 -0.214168E+02 0.921379E+02
|
|
H 0.125024E+02 -0.414284E+02 0.895501E+02
|
|
H 0.109202E+02 -0.431868E+02 0.913458E+02
|
|
H 0.134579E+02 -0.251218E+02 0.969811E+02
|
|
H 0.119118E+02 -0.276322E+02 0.960982E+02
|
|
H 0.986691E+01 -0.153035E+02 0.785807E+02
|
|
H 0.125174E+02 -0.159867E+02 0.769170E+02
|
|
H 0.971385E+01 -0.177885E+02 0.831367E+02
|
|
H 0.947848E+01 -0.205377E+02 0.826089E+02
|
|
H 0.182295E+02 -0.245172E+02 0.846749E+02
|
|
H 0.155380E+02 -0.242057E+02 0.859358E+02
|
|
H 0.166765E+02 -0.320314E+02 0.825012E+02
|
|
H 0.168927E+02 -0.342705E+02 0.807564E+02
|
|
H 0.695373E+01 -0.337097E+02 0.809445E+02
|
|
H 0.914841E+01 -0.325754E+02 0.822907E+02
|
|
H 0.217259E+02 -0.222656E+02 0.103388E+03
|
|
H 0.211259E+02 -0.234417E+02 0.100747E+03
|
|
H 0.142573E+02 -0.285773E+02 0.996273E+02
|
|
H 0.151612E+02 -0.277880E+02 0.102229E+03
|
|
H 0.569209E+01 -0.246524E+02 0.988081E+02
|
|
H 0.335146E+01 -0.263355E+02 0.977062E+02
|
|
H 0.344627E+01 -0.361279E+02 0.905368E+02
|
|
H 0.328963E+01 -0.340103E+02 0.886102E+02
|
|
H 0.261921E+02 -0.207354E+02 0.856920E+02
|
|
H 0.248189E+02 -0.214327E+02 0.880795E+02
|
|
H 0.168790E+02 -0.156311E+02 0.952723E+02
|
|
H 0.158672E+02 -0.183181E+02 0.967203E+02
|
|
H 0.259023E+02 -0.247197E+02 0.861872E+02
|
|
H 0.271988E+02 -0.274063E+02 0.853416E+02
|
|
H 0.109234E+02 -0.313915E+02 0.860975E+02
|
|
H 0.122259E+02 -0.303080E+02 0.836133E+02
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00E+00 0.0000E+00
|
|
2 0.00E+00 0.0000E+00
|
|
163 0.000009659370057 0.0 0.00 -31.505128874085 -550.123886191760 -550.123886191760 -550.123886191760 -550.123876532390 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.965937D-05 0.1D-04 0.662147D-06 0.1D-04 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
MLWF step 2 Convergence = 6.118E-07 Generated
|
|
|
|
writing restart file: ./water_50.save
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restart file written in 7.078 sec.
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Averaged Physical Quantities
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accumulated this run
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ekinc : 51.43102 51.43102 (AU)
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ekin : 424.04526 424.04526 (AU)
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epot : -984.26915 -984.26915 (AU)
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total energy : -507.14222 -507.14222 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : -507.14222 -507.14222 (AU)
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econs : -507.14222 -507.14222 (AU)
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pressure : 0.00000 0.00000 (Gpa)
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volume : 6503.07682 6503.07682 (AU)
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Called by MAIN_LOOP:
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initialize : 8.97s CPU 5.14s WALL ( 1 calls)
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main_loop : 1096.12s CPU 632.11s WALL ( 163 calls)
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cpr_total : 1216.93s CPU 720.98s WALL ( 1 calls)
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Called by INIT_RUN:
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Called by CPR:
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cpr_md : 1216.93s CPU 720.98s WALL ( 163 calls)
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move_electro : 1055.41s CPU 610.96s WALL ( 163 calls)
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wf_close_opt : 111.89s CPU 75.88s WALL ( 163 calls)
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Called by WANNIER_MODULES:
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wf_init : 6.40s CPU 3.55s WALL ( 1 calls)
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wf_close_opt : 111.89s CPU 75.88s WALL ( 163 calls)
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wf_1 : 21.62s CPU 11.23s WALL ( 163 calls)
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wf_2 : 90.27s CPU 64.65s WALL ( 163 calls)
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Called by EXACT_EXCHANGE:
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exact_exchan : 948.10s CPU 555.95s WALL ( 53 calls)
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getpairv : 627.04s CPU 315.46s WALL ( 53 calls)
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exx_gs_setup : 1.73s CPU 0.89s WALL ( 53 calls)
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exx_pairs : 0.18s CPU 0.09s WALL ( 53 calls)
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r_orbital : 24.95s CPU 13.58s WALL ( 53 calls)
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totalenergy : 127.68s CPU 112.79s WALL ( 53 calls)
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vl2vg : 10.63s CPU 10.08s WALL ( 53 calls)
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send_psi : 37.99s CPU 19.44s WALL ( 53 calls)
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sendv : 112.14s CPU 78.02s WALL ( 53 calls)
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send_psi_wai : 0.00s CPU 0.00s WALL ( 53 calls)
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getvofr : 597.19s CPU 300.38s WALL ( 530 calls)
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getvofr_qlm : 13.97s CPU 6.97s WALL ( 530 calls)
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getvofr_boun : 27.66s CPU 13.86s WALL ( 530 calls)
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getvofr_gete : 2.39s CPU 1.19s WALL ( 530 calls)
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getvofr_hpot : 549.30s CPU 276.37s WALL ( 530 calls)
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exx_cell_der : 7.81s CPU 3.97s WALL ( 583 calls)
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Called by move_electrons:
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rhoofr : 29.83s CPU 15.26s WALL ( 164 calls)
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vofrho : 19.87s CPU 10.31s WALL ( 164 calls)
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dforce : 58.37s CPU 29.80s WALL ( 5248 calls)
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calphi : 0.03s CPU 0.03s WALL ( 164 calls)
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Called by ortho:
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ortho_iter : 13.57s CPU 6.92s WALL ( 164 calls)
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rsg : 12.28s CPU 6.35s WALL ( 164 calls)
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rhoset : 4.90s CPU 2.49s WALL ( 164 calls)
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sigset : 2.50s CPU 1.34s WALL ( 164 calls)
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tauset : 2.21s CPU 1.17s WALL ( 164 calls)
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ortho : 35.47s CPU 18.29s WALL ( 164 calls)
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updatc : 3.83s CPU 1.96s WALL ( 164 calls)
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Small boxes:
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Low-level routines:
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prefor : 0.01s CPU 0.01s WALL ( 164 calls)
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nlsm1 : 0.59s CPU 0.30s WALL ( 165 calls)
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fft : 15.64s CPU 8.19s WALL ( 1312 calls)
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ffts : 2.77s CPU 1.43s WALL ( 328 calls)
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fftw : 92.40s CPU 47.18s WALL ( 17440 calls)
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fft_scatter : 95.75s CPU 49.04s WALL ( 19080 calls)
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betagx : 0.33s CPU 0.16s WALL ( 1 calls)
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qradx : 0.00s CPU 0.00s WALL ( 1 calls)
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gram : 0.12s CPU 0.06s WALL ( 1 calls)
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nlinit : 0.88s CPU 0.44s WALL ( 1 calls)
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init_dim : 0.09s CPU 0.11s WALL ( 1 calls)
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newnlinit : 0.03s CPU 0.02s WALL ( 1 calls)
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from_scratch : 1.32s CPU 0.67s WALL ( 1 calls)
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strucf : 0.00s CPU 0.00s WALL ( 1 calls)
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calbec : 0.59s CPU 0.30s WALL ( 165 calls)
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ALLTOALL : 3.62s CPU 1.84s WALL ( 17440 calls)
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CP : 20m26.01s CPU 12m 7.71s WALL
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This run was terminated on: 13:39:29 18Sep2014
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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Application 7443192 resources: utime ~320986s, stime ~6144s, Rss ~345508, inblocks ~7470470, outblocks ~2919088
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