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quantum-espresso/CPV/examples/EXX-wf-example/02.out

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Program CP v.5.1 starts on 18Sep2014 at 13:39:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 512 processor cores
Number of MPI processes: 256
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 256
wavefunctions fft division: fft and procs/group = 2 128
Dumping input parameters
Waiting for input...
Reading input from standard input
Job Title: (H2O)32 Molecule: CP NVT MD with PBE0 at 300 K
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
./O_HSCV_PBE-1.0.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
./H_HSCV_PBE-1.0.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 10
Print out every 1 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 2.00
Electronic fictitious mass (emass) = 100.00
emass cut-off = 10.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 88654.67 [AU]
ibrav = 1
alat = 18.66550000
a1 = 18.66550000 0.00000000 0.00000000
a2 = 0.00000000 18.66550000 0.00000000
a3 = 0.00000000 0.00000000 18.66550000
b1 = 0.05357478 0.00000000 0.00000000
b2 = 0.00000000 0.05357478 0.00000000
b3 = 0.00000000 0.00000000 0.05357478
omega = 6503.07681696
Energy Cut-offs
---------------
Ecutwfc = 85.0 Ry, Ecutrho = 340.0 Ry, Ecuts = 340.0 Ry
Gcutwfc = 27.4 , Gcutrho = 54.8 Gcuts = 54.8
NOTA BENE: refg, mmx = 0.050000 8160
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
Electron dynamics with newton equations
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electron = 256, of States = 128
Occupation numbers :
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 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
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 285 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 32 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
16.115500 -21.906700 97.672200
11.535400 -10.947300 92.713400
22.991200 -32.624600 80.239500
7.112770 -28.170900 92.139600
9.498750 -20.522900 94.523300
16.614700 -17.437400 86.715700
-0.250940 -32.047100 93.581100
17.469200 -24.812800 91.772600
9.524150 -34.655800 88.823200
8.646670 -23.127000 80.473000
3.661560 -29.162100 95.102700
20.994300 -22.003300 94.398000
13.729200 -21.798100 86.691800
15.328800 -31.839300 89.628700
4.948030 -32.134500 86.140100
19.106100 -28.885300 88.403200
5.670910 -20.621000 91.015300
12.086300 -41.887700 91.442500
12.404700 -26.504100 97.555400
10.641400 -15.725800 76.697100
10.104400 -19.437800 83.896400
16.785300 -25.509200 85.375900
17.737300 -33.450200 82.239200
8.784620 -34.029400 81.163300
20.335500 -22.655000 102.239000
14.653500 -29.344700 101.390000
3.948620 -24.674200 98.203400
2.253850 -34.988000 89.772700
24.790200 -21.673500 86.279900
15.698800 -16.475400 96.577500
26.331200 -26.456600 86.658800
10.426000 -30.654900 84.468000
Species 2 atoms = 64 mass = 3645.78 (a.u.), 2.00 (amu) rcmax = 0.50 (a.u.)
16.323000 -22.057300 99.444200
17.805500 -22.052000 96.880900
11.264800 -12.795200 93.484300
12.783800 -11.097400 91.358800
22.615100 -31.097300 78.995100
21.289700 -33.353500 80.136300
8.874440 -28.650000 92.204500
6.738120 -27.809200 90.354400
11.025500 -21.181700 93.585400
10.053800 -18.739800 94.771200
17.089900 -16.687100 85.066300
18.243400 -17.453800 87.831500
0.771254 -33.440800 92.850400
-1.344430 -31.981600 92.151100
17.976600 -26.316900 90.895600
15.696700 -24.455100 91.412200
9.276290 -36.419400 88.523400
8.937950 -34.298700 90.486600
8.959260 -22.445900 78.616300
9.674190 -24.695100 80.326400
2.242770 -29.899100 94.126800
4.886080 -28.868000 93.774200
19.714200 -22.948700 93.611500
21.652000 -22.956400 95.845600
12.531000 -20.831800 85.599700
14.986200 -20.438000 86.854800
16.764800 -30.766000 89.014600
15.479200 -33.493700 88.721100
4.740850 -32.317400 84.322400
6.658540 -32.636600 86.497100
20.699400 -29.497400 87.624300
18.241900 -27.830000 87.234100
6.948440 -20.535300 92.366100
4.306240 -21.416800 92.137900
12.502400 -41.428400 89.550100
10.920200 -43.186800 91.345800
13.457900 -25.121800 96.981100
11.911800 -27.632200 96.098200
9.866910 -15.303500 78.580700
12.517400 -15.986700 76.917000
9.713850 -17.788500 83.136700
9.478480 -20.537700 82.608900
18.229500 -24.517200 84.674900
15.538000 -24.205700 85.935800
16.676500 -32.031400 82.501200
16.892700 -34.270500 80.756400
6.953730 -33.709700 80.944500
9.148410 -32.575400 82.290700
21.725900 -22.265600 103.388000
21.125900 -23.441700 100.747000
14.257300 -28.577300 99.627300
15.161200 -27.788000 102.229000
5.692090 -24.652400 98.808100
3.351460 -26.335500 97.706200
3.446270 -36.127900 90.536800
3.289630 -34.010300 88.610200
26.192100 -20.735400 85.692000
24.818900 -21.432700 88.079500
16.879000 -15.631100 95.272300
15.867200 -18.318100 96.720300
25.902300 -24.719700 86.187200
27.198800 -27.406300 85.341600
10.923400 -31.391500 86.097500
12.225900 -30.308000 83.613300
Ionic position will be re-read from restart file
All atoms are allowed to move
Ionic temperature control via nose thermostat
ion dynamics with nose` temperature control:
temperature required = 300.00000 (kelvin)
NH chain length = 4
active degrees of freedom = 285
time steps per nose osc. = 344
nose` frequency(es) = 60.000 -1.000 -1.000 -1.000
the requested type of NH chains is 2
total number of thermostats used 96 1 0
ionic degrees of freedom for each chain 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 96
*** default NH masses are multiplied by atomic masses ***
nose` mass(es) for chain 1 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 2 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 3 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 4 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 5 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 6 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 7 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 8 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 9 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 10 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 11 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 12 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 13 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 14 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 15 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 16 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 17 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 18 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 19 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 20 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 21 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 22 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 23 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 24 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 25 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 26 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 27 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 28 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 29 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 30 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 31 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 32 = 1085.363 365.596 365.596 365.596
nose` mass(es) for chain 33 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 34 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 35 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 36 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 37 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 38 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 39 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 40 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 41 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 42 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 43 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 44 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 45 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 46 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 47 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 48 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 49 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 50 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 51 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 52 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 53 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 54 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 55 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 56 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 57 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 58 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 59 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 60 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 61 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 62 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 63 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 64 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 65 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 66 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 67 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 68 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 69 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 70 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 71 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 72 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 73 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 74 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 75 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 76 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 77 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 78 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 79 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 80 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 81 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 82 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 83 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 84 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 85 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 86 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 87 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 88 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 89 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 90 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 91 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 92 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 93 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 94 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 95 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 96 = 135.670 45.700 45.700 45.700
nose` mass(es) for chain 97 = 14623.843 152.332 152.332 152.332
atom i (in sorted order) is assigned to this thermostat :
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 0
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 18.6655 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 18.6655 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 18.6655 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 36 36 8 2680 2680 324
Max 38 38 10 2702 2702 358
Sum 9425 9425 2361 688245 688245 86407
Tot 4713 4713 1181
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
120 120 120 120 120 1 1 1 256
Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 120 120
Local number of cell to store the grid ( nrxx ) = 14400
Number of x-y planes for each processors:
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 1 0 1 0 1 0 1 0 1 0
nr3l = 0 0 0 0 0 0 0 0 0 0
nr3l = 0 0 0 0 0 0
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
120 120 120 120 120 1 1 1 256
Array leading dimensions ( nr1x, nr2x, nr3x ) = 120 120 120
Local number of cell to store the grid ( nrxx ) = 14400
Number of x-y planes for each processors:
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 1 0 1 0 1 0 1 0 1 0
nr3sl = 0 0 0 0 0 0 0 0 0 0
nr3sl = 0 0 0 0 0 0
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
344123 1340 1351 1344.23
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
344123 1340 1351 1344.23
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
43204 162 179 168.77
System geometry initialization
------------------------------
cell parameters read from restart file
ibrav = 1 cell parameters
cell at current step : h(t)
18.66550 0.00000 0.00000
0.00000 18.66550 0.00000
0.00000 0.00000 18.66550
cell at previous step : h(t-dt)
18.66550 0.00000 0.00000
0.00000 18.66550 0.00000
0.00000 0.00000 18.66550
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00200 with 121 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 11* 11 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2201
Specie: 2
dion
----------------------------------------------------
Exact Exchange Using Wannier Function Initialization
----------------------------------------------------
The references for this algorithm are:
(i) theory: X. Wu , A. Selloni, and R. Car, Phys. Rev. B 79, 085102 (2009).
(ii) implementation: H.-Y. Ko, B. Santra, R. A. DiStasio, L. Kong, and R. Car, arxiv.
Parallelization info :
electronic states 128
MPI tasks 256
omp threads/MPI task 2
Taskgroups 2
parameters used in exact exchange calculation
radius to compute pairs: 8.0 A.U. maximum number of neighbors: 60
parameters used to solve Poisson equation
radius for self potential: 6.0 A.U. radius for pair potential: 5.0 A.U.
Poisson solver discretized using 7 points in each dimension
parameters used for multipole expansion
radius for self potential: 9.3 A.U. radius for pair potential: 7.0 A.U.
maximum angular momentum: 6
number of grid points in Poisson spehere
self potential: 240369 pair potential: 138985
number of grid points in multipole expansion spehere:
self potential: 895731 pair potential: 381915
----------------------------------------------------
------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
DYNAMICS PARAMETERS
FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0
TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000
DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
40 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO .//water.spr
WANNIER CENTERS WRITTEN TO .//water.wfc
SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
-------------------------------------------------------------------------------
wannier_startup IBRAV SELECTED: 1
WANNIER SETUP : check G vectors and weights
inw = 1: 1 0 0 1.000000
inw = 2: 0 1 0 1.000000
inw = 3: 0 0 1 1.000000
Translations to be done 3
ibrav selected: 1
Translation 1 for 43204 G vectors
Translation 2 for 43204 G vectors
Translation 3 for 175 G vectors
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.11331319
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: ./water_50.save
restart file read in 6.297 sec.
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
nj_max nj_min nj_avg : 12 8 10.21
nfi ekinc temph tempp exx etot enthal econs econt vnhh xnhh0 vnhp xnhp0
164 0.000007444977269 0.0 0.01 -31.505146214871 -550.123879467103 -550.123879467103 -550.123873610420 -550.123861864264 0.0000 0.0000 -0.0000 0.0000
MLWF step 2 Convergence = 2.275E-07 Generated
nj_max nj_min nj_avg : 12 8 10.21
165 0.000010060523130 0.0 0.12 -31.505183119746 -550.123934076476 -550.123934076476 -550.123881451531 -550.123867095895 0.0000 0.0000 -0.0000 -0.0000
MLWF step 5 Convergence = 5.315E-08 Generated
nj_max nj_min nj_avg : 12 8 10.21
166 0.000015583086324 0.0 0.32 -31.505204190733 -550.124020703504 -550.124020703504 -550.123874964420 -550.123855119073 0.0000 0.0000 -0.0000 -0.0000
MLWF step 6 Convergence = 3.407E-07 Generated
nj_max nj_min nj_avg : 12 8 10.21
167 0.000024341513539 0.0 0.63 -31.505232034379 -550.124167075770 -550.124167075770 -550.123882576029 -550.123854073089 0.0000 0.0000 -0.0000 -0.0001
MLWF step 2 Convergence = 1.745E-07 Generated
nj_max nj_min nj_avg : 12 8 10.21
168 0.000028792506289 0.0 1.04 -31.505245209406 -550.124352788761 -550.124352788761 -550.123884618468 -550.123851894591 0.0000 0.0000 -0.0000 -0.0001
MLWF step 4 Convergence = 1.063E-07 Generated
nj_max nj_min nj_avg : 12 8 10.21
169 0.000035662932433 0.0 1.54 -31.505253277411 -550.124582709073 -550.124582709073 -550.123886495777 -550.123847341595 0.0000 0.0000 -0.0000 -0.0002
MLWF step 4 Convergence = 1.360E-07 Generated
* Physical Quantities at step: 170
from rhoofr: total integrated electronic density
in g-space = 256.000000 in r-space = 256.000000
nj_max nj_min nj_avg : 12 8 10.21
total energy = -550.12485875793 Hartree a.u.
kinetic energy = 404.14155 Hartree a.u.
electrostatic energy = -751.36597 Hartree a.u.
esr = 0.04255 Hartree a.u.
eself = 970.22763 Hartree a.u.
pseudopotential energy = -129.39505 Hartree a.u.
n-l pseudopotential energy = 62.31551 Hartree a.u.
exchange-correlation energy = -104.31563 Hartree a.u.
average potential = 0.00000 Hartree a.u.
exx energy = -31.50527 Hartree a.u.
total energy with exx = -550.12486 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 -25.22 -25.16 -24.98 -24.94 -24.91
-24.84 -24.79 -24.68 -24.64 -24.60 -24.42 -24.39 -24.30 -24.27 -24.17
-23.99 -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 -11.94 -11.85 -11.84 -11.77 -11.69 -11.65
-11.59 -11.54 -11.49 -11.45 -11.41 -11.36 -11.30 -11.27 -11.21 -11.18
-11.14 -11.06 -10.85 -10.73 -10.05 -9.76 -9.66 -9.52 -9.44 -9.35
-9.15 -9.13 -8.94 -8.87 -8.76 -8.61 -8.58 -8.51 -8.47 -8.44
-8.28 -8.24 -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
-6.00 -5.96 -5.93 -5.87 -5.83 -5.78 -5.76 -5.73 -5.68 -5.64
-5.60 -5.57 -5.52 -5.49 -5.48 -5.38 -5.21 -4.87
Allocated memory (kb) = 182994
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 0.976721E+02
O 0.115354E+02 -0.109474E+02 0.927135E+02
O 0.229911E+02 -0.326245E+02 0.802394E+02
O 0.711270E+01 -0.281709E+02 0.921395E+02
O 0.949883E+01 -0.205229E+02 0.945233E+02
O 0.166148E+02 -0.174374E+02 0.867158E+02
O -0.250864E+00 -0.320472E+02 0.935811E+02
O 0.174692E+02 -0.248128E+02 0.917726E+02
O 0.952416E+01 -0.346558E+02 0.888232E+02
O 0.864672E+01 -0.231270E+02 0.804729E+02
O 0.366144E+01 -0.291621E+02 0.951027E+02
O 0.209943E+02 -0.220032E+02 0.943980E+02
O 0.137292E+02 -0.217980E+02 0.866918E+02
O 0.153288E+02 -0.318393E+02 0.896287E+02
O 0.494800E+01 -0.321345E+02 0.861401E+02
O 0.191062E+02 -0.288854E+02 0.884032E+02
O 0.567086E+01 -0.206210E+02 0.910154E+02
O 0.120864E+02 -0.418876E+02 0.914424E+02
O 0.124047E+02 -0.265042E+02 0.975554E+02
O 0.106414E+02 -0.157258E+02 0.766972E+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 -0.334503E+02 0.822392E+02
O 0.878461E+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 0.394857E+01 -0.246742E+02 0.982034E+02
O 0.225383E+01 -0.349880E+02 0.897727E+02
O 0.247901E+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 0.104261E+02 -0.306549E+02 0.844680E+02
H 0.163232E+02 -0.220573E+02 0.994446E+02
H 0.178052E+02 -0.220520E+02 0.968812E+02
H 0.112650E+02 -0.127941E+02 0.934838E+02
H 0.127838E+02 -0.110976E+02 0.913589E+02
H 0.226157E+02 -0.310980E+02 0.789955E+02
H 0.212899E+02 -0.333536E+02 0.801366E+02
H 0.887476E+01 -0.286502E+02 0.922045E+02
H 0.673827E+01 -0.278092E+02 0.903546E+02
H 0.110249E+02 -0.211818E+02 0.935855E+02
H 0.100535E+02 -0.187398E+02 0.947714E+02
H 0.170899E+02 -0.166871E+02 0.850664E+02
H 0.182426E+02 -0.174537E+02 0.878308E+02
H 0.771420E+00 -0.334405E+02 0.928506E+02
H -0.134519E+01 -0.319813E+02 0.921506E+02
H 0.179767E+02 -0.263170E+02 0.908955E+02
H 0.156968E+02 -0.244552E+02 0.914123E+02
H 0.927625E+01 -0.364195E+02 0.885234E+02
H 0.893789E+01 -0.342988E+02 0.904869E+02
H 0.895902E+01 -0.224460E+02 0.786173E+02
H 0.967412E+01 -0.246948E+02 0.803266E+02
H 0.224284E+01 -0.298990E+02 0.941272E+02
H 0.488670E+01 -0.288678E+02 0.937741E+02
H 0.197136E+02 -0.229493E+02 0.936110E+02
H 0.216521E+02 -0.229565E+02 0.958456E+02
H 0.125309E+02 -0.208321E+02 0.855998E+02
H 0.149864E+02 -0.204380E+02 0.868549E+02
H 0.167646E+02 -0.307662E+02 0.890145E+02
H 0.154791E+02 -0.334933E+02 0.887212E+02
H 0.474078E+01 -0.323174E+02 0.843225E+02
H 0.665868E+01 -0.326366E+02 0.864972E+02
H 0.206990E+02 -0.294972E+02 0.876245E+02
H 0.182417E+02 -0.278295E+02 0.872335E+02
H 0.694869E+01 -0.205352E+02 0.923659E+02
H 0.430645E+01 -0.214166E+02 0.921375E+02
H 0.125022E+02 -0.414285E+02 0.895510E+02
H 0.109195E+02 -0.431876E+02 0.913457E+02
H 0.134580E+02 -0.251218E+02 0.969809E+02
H 0.119121E+02 -0.276316E+02 0.960985E+02
H 0.986736E+01 -0.153038E+02 0.785798E+02
H 0.125169E+02 -0.159866E+02 0.769171E+02
H 0.971392E+01 -0.177884E+02 0.831367E+02
H 0.947845E+01 -0.205382E+02 0.826085E+02
H 0.182295E+02 -0.245172E+02 0.846749E+02
H 0.155382E+02 -0.242059E+02 0.859357E+02
H 0.166763E+02 -0.320308E+02 0.825013E+02
H 0.168929E+02 -0.342703E+02 0.807566E+02
H 0.695360E+01 -0.337099E+02 0.809442E+02
H 0.914880E+01 -0.325754E+02 0.822908E+02
H 0.217259E+02 -0.222656E+02 0.103388E+03
H 0.211259E+02 -0.234416E+02 0.100747E+03
H 0.142573E+02 -0.285777E+02 0.996281E+02
H 0.151615E+02 -0.277878E+02 0.102229E+03
H 0.569222E+01 -0.246524E+02 0.988080E+02
H 0.335174E+01 -0.263356E+02 0.977061E+02
H 0.344642E+01 -0.361283E+02 0.905368E+02
H 0.328960E+01 -0.340102E+02 0.886100E+02
H 0.261925E+02 -0.207350E+02 0.856916E+02
H 0.248187E+02 -0.214327E+02 0.880801E+02
H 0.168786E+02 -0.156314E+02 0.952729E+02
H 0.158673E+02 -0.183180E+02 0.967202E+02
H 0.259023E+02 -0.247198E+02 0.861871E+02
H 0.271987E+02 -0.274062E+02 0.853417E+02
H 0.109232E+02 -0.313914E+02 0.860972E+02
H 0.122252E+02 -0.303079E+02 0.836137E+02
ATOMIC_VELOCITIES
O 0.295102E-05 0.730451E-06 -0.130152E-04
O 0.288042E-05 -0.209753E-04 0.115814E-04
O -0.177007E-04 0.160696E-04 -0.136655E-04
O -0.107932E-04 0.748981E-05 -0.131429E-04
O 0.123416E-04 0.445455E-06 -0.208097E-05
O 0.154990E-04 -0.765330E-06 0.120618E-04
O 0.115006E-04 -0.156779E-04 0.490708E-05
O -0.314172E-05 0.460262E-05 0.314692E-05
O 0.163379E-05 0.499337E-05 -0.625576E-05
O 0.725920E-05 -0.325745E-05 -0.228338E-04
O -0.177462E-04 -0.518716E-05 0.587278E-05
O 0.532463E-05 0.121058E-04 0.652172E-05
O -0.353112E-05 0.842280E-05 -0.161910E-05
O 0.235293E-05 -0.291938E-05 -0.347925E-05
O -0.406515E-05 -0.674108E-06 -0.873477E-06
O 0.132604E-04 -0.107338E-04 0.584916E-05
O -0.714866E-05 -0.213452E-05 0.132507E-04
O 0.218968E-04 0.146151E-04 -0.212149E-04
O -0.424782E-05 -0.113097E-04 -0.577093E-05
O 0.469816E-05 0.742379E-05 0.108722E-04
O 0.129702E-05 0.617138E-05 0.534607E-05
O -0.537092E-05 0.276090E-06 -0.229121E-06
O 0.243627E-05 -0.152173E-04 -0.590296E-05
O -0.136679E-05 0.471932E-05 0.341529E-05
O -0.900149E-06 -0.405929E-06 -0.105430E-05
O -0.258358E-05 0.715478E-05 -0.246215E-04
O -0.739284E-05 -0.345848E-06 0.247056E-05
O -0.275881E-05 0.122103E-05 0.165671E-05
O -0.755889E-05 -0.758111E-05 -0.526505E-05
O 0.427084E-05 0.189889E-05 -0.739147E-05
O 0.146391E-05 -0.402760E-05 0.271103E-05
O 0.137091E-04 -0.113526E-05 -0.698980E-06
H 0.311741E-04 -0.980770E-06 0.616977E-04
H -0.531461E-04 0.516701E-05 0.397078E-04
H 0.299399E-04 0.162552E-03 -0.699093E-04
H -0.745473E-05 -0.368470E-04 0.222701E-04
H 0.897849E-04 -0.103746E-03 0.625077E-04
H 0.379657E-04 -0.139318E-04 0.539567E-04
H 0.500843E-04 -0.276743E-04 0.237713E-06
H 0.227794E-04 0.197948E-05 0.356542E-04
H -0.984106E-04 -0.177251E-04 0.177891E-04
H -0.513787E-04 0.340355E-05 0.314261E-04
H 0.739253E-05 -0.314447E-05 0.190770E-04
H -0.119000E-03 0.954660E-05 -0.109329E-03
H 0.256662E-04 0.490677E-04 0.232559E-04
H -0.116569E-03 0.489558E-04 -0.730268E-04
H 0.890111E-05 -0.162346E-04 -0.190082E-04
H 0.207949E-04 -0.143516E-04 0.114819E-04
H -0.610999E-05 -0.197579E-04 0.730809E-05
H -0.936421E-05 -0.833912E-05 0.427337E-04
H -0.376002E-04 -0.800537E-05 0.152586E-03
H -0.110841E-04 0.539157E-04 0.239532E-04
H 0.106687E-04 0.148890E-04 0.624731E-04
H 0.954897E-04 0.264289E-04 -0.168184E-04
H -0.887523E-04 -0.906486E-04 -0.716964E-04
H 0.207428E-04 -0.148313E-04 -0.517873E-05
H -0.114574E-04 -0.489202E-04 0.984004E-05
H 0.260193E-04 0.599141E-05 0.202175E-04
H -0.256138E-04 -0.368853E-04 -0.878298E-05
H -0.881871E-05 0.633053E-04 0.118621E-04
H -0.109391E-04 0.519955E-05 0.109954E-04
H 0.219507E-04 0.141224E-05 0.829970E-05
H -0.646268E-04 0.284445E-04 0.261001E-04
H -0.291676E-04 0.837560E-04 -0.883354E-04
H 0.388063E-04 0.102723E-04 -0.277387E-04
H 0.326748E-04 0.351943E-04 -0.620635E-04
H -0.300640E-04 -0.175319E-04 0.139801E-03
H -0.115258E-03 -0.117016E-03 -0.782238E-05
H 0.791163E-05 -0.447436E-05 -0.252700E-04
H 0.519300E-04 0.869445E-04 0.507578E-04
H 0.693335E-04 -0.511578E-04 -0.131478E-03
H -0.746857E-04 0.174510E-04 0.223779E-04
H 0.111527E-04 0.109255E-04 0.632296E-05
H -0.478351E-05 -0.843493E-04 -0.565991E-04
H 0.160419E-05 0.559958E-05 0.487572E-05
H 0.307330E-04 -0.336230E-04 -0.184999E-04
H -0.382917E-04 0.925940E-04 0.221225E-04
H 0.306046E-04 0.233044E-04 0.350244E-04
H -0.206581E-04 -0.282590E-04 -0.476280E-04
H 0.604961E-04 -0.727473E-05 0.168259E-04
H 0.708747E-05 0.735752E-05 -0.728554E-05
H 0.263610E-05 0.983573E-05 0.157477E-04
H 0.645720E-05 -0.643257E-04 0.121727E-03
H 0.402298E-04 0.251043E-04 0.627828E-04
H 0.203242E-04 0.562330E-05 -0.181837E-04
H 0.437064E-04 -0.159159E-04 -0.163416E-04
H 0.234216E-04 -0.542972E-04 0.630441E-05
H -0.449567E-05 0.170489E-04 -0.279591E-04
H 0.676587E-04 0.582883E-04 -0.613141E-04
H -0.312238E-04 0.691726E-05 0.913237E-04
H -0.680954E-04 -0.500787E-04 0.854778E-04
H 0.151811E-04 0.217412E-04 -0.225067E-04
H 0.396607E-05 -0.142375E-04 -0.155347E-04
H -0.146629E-04 0.206330E-04 0.208779E-04
H -0.292316E-04 0.943252E-05 -0.404447E-04
H -0.112080E-03 0.834208E-05 0.665889E-04
Forces acting on atoms (au):
O 0.616540E-02 0.161668E-02 -0.279311E-01
O 0.620781E-02 -0.452461E-01 0.252175E-01
O -0.386103E-01 0.348817E-01 -0.295340E-01
O -0.233828E-01 0.162465E-01 -0.284720E-01
O 0.266946E-01 0.105227E-02 -0.429058E-02
O 0.332929E-01 -0.166874E-02 0.262042E-01
O 0.245866E-01 -0.342070E-01 0.103817E-01
O -0.690296E-02 0.991270E-02 0.686647E-02
O 0.337979E-02 0.108484E-01 -0.134108E-01
O 0.155343E-01 -0.715628E-02 -0.493773E-01
O -0.385025E-01 -0.112525E-01 0.126532E-01
O 0.110535E-01 0.260779E-01 0.140647E-01
O -0.771116E-02 0.184219E-01 -0.332868E-02
O 0.493180E-02 -0.626967E-02 -0.740108E-02
O -0.886035E-02 -0.147713E-02 -0.178389E-02
O 0.283139E-01 -0.230722E-01 0.126251E-01
O -0.155575E-01 -0.455546E-02 0.289941E-01
O 0.470427E-01 0.312809E-01 -0.458175E-01
O -0.925120E-02 -0.244479E-01 -0.121814E-01
O 0.100763E-01 0.162091E-01 0.233452E-01
O 0.257592E-02 0.133451E-01 0.114244E-01
O -0.117054E-01 0.652927E-03 -0.466306E-03
O 0.496135E-02 -0.327539E-01 -0.126195E-01
O -0.316266E-02 0.104478E-01 0.742807E-02
O -0.205566E-02 -0.860939E-03 -0.215705E-02
O -0.579697E-02 0.156876E-01 -0.531592E-01
O -0.162756E-01 -0.751086E-03 0.551039E-02
O -0.596485E-02 0.261752E-02 0.375293E-02
O -0.161553E-01 -0.162118E-01 -0.111146E-01
O 0.896977E-02 0.408643E-02 -0.157706E-01
O 0.301125E-02 -0.869275E-02 0.608100E-02
O 0.294021E-01 -0.246941E-02 -0.146464E-02
H 0.863476E-02 -0.246345E-03 0.169930E-01
H -0.146695E-01 0.143142E-02 0.110133E-01
H 0.829789E-02 0.451120E-01 -0.193906E-01
H -0.206363E-02 -0.102178E-01 0.616196E-02
H 0.249817E-01 -0.287710E-01 0.173260E-01
H 0.104593E-01 -0.395297E-02 0.150557E-01
H 0.137978E-01 -0.767579E-02 0.969593E-04
H 0.629893E-02 0.572427E-03 0.981337E-02
H -0.273065E-01 -0.499570E-02 0.489382E-02
H -0.143264E-01 0.970283E-03 0.876716E-02
H 0.201395E-02 -0.864629E-03 0.528786E-02
H -0.329816E-01 0.265271E-02 -0.303039E-01
H 0.716096E-02 0.136149E-01 0.643651E-02
H -0.322651E-01 0.136212E-01 -0.200372E-01
H 0.245768E-02 -0.447029E-02 -0.525235E-02
H 0.571465E-02 -0.398525E-02 0.319349E-02
H -0.170953E-02 -0.544878E-02 0.206292E-02
H -0.258353E-02 -0.235397E-02 0.118081E-01
H -0.104715E-01 -0.215218E-02 0.423399E-01
H -0.302780E-02 0.148903E-01 0.671367E-02
H 0.288636E-02 0.410516E-02 0.173372E-01
H 0.264505E-01 0.732886E-02 -0.451489E-02
H -0.244165E-01 -0.250261E-01 -0.197694E-01
H 0.573815E-02 -0.412716E-02 -0.147219E-02
H -0.323451E-02 -0.136069E-01 0.272827E-02
H 0.720427E-02 0.163563E-02 0.564012E-02
H -0.708802E-02 -0.102090E-01 -0.246133E-02
H -0.247411E-02 0.175239E-01 0.326930E-02
H -0.305557E-02 0.144801E-02 0.304648E-02
H 0.604053E-02 0.410720E-03 0.231251E-02
H -0.178748E-01 0.787586E-02 0.720562E-02
H -0.798910E-02 0.231488E-01 -0.243640E-01
H 0.108156E-01 0.286532E-02 -0.771603E-02
H 0.898848E-02 0.974922E-02 -0.172078E-01
H -0.837063E-02 -0.485088E-02 0.387838E-01
H -0.317276E-01 -0.321375E-01 -0.209386E-02
H 0.217491E-02 -0.126156E-02 -0.699031E-02
H 0.143992E-01 0.241092E-01 0.140166E-01
H 0.192584E-01 -0.142317E-01 -0.365547E-01
H -0.206810E-01 0.483619E-02 0.622496E-02
H 0.308880E-02 0.303367E-02 0.175521E-02
H -0.125754E-02 -0.233387E-01 -0.155827E-01
H 0.443998E-03 0.156347E-02 0.136822E-02
H 0.847129E-02 -0.928324E-02 -0.509912E-02
H -0.105014E-01 0.255715E-01 0.613735E-02
H 0.845793E-02 0.646652E-02 0.969334E-02
H -0.573174E-02 -0.786898E-02 -0.132542E-01
H 0.168211E-01 -0.204780E-02 0.467412E-02
H 0.196585E-02 0.205920E-02 -0.201010E-02
H 0.735425E-03 0.272941E-02 0.436638E-02
H 0.174449E-02 -0.178414E-01 0.337350E-01
H 0.111637E-01 0.686839E-02 0.174706E-01
H 0.559578E-02 0.157234E-02 -0.507378E-02
H 0.121642E-01 -0.444093E-02 -0.455685E-02
H 0.641875E-02 -0.150345E-01 0.170215E-02
H -0.130307E-02 0.471038E-02 -0.773264E-02
H 0.186017E-01 0.160907E-01 -0.169475E-01
H -0.869682E-02 0.192440E-02 0.252289E-01
H -0.188806E-01 -0.138818E-01 0.237122E-01
H 0.420871E-02 0.601392E-02 -0.624180E-02
H 0.108158E-02 -0.393595E-02 -0.431515E-02
H -0.406983E-02 0.571526E-02 0.576836E-02
H -0.814769E-02 0.257431E-02 -0.111399E-01
H -0.311459E-01 0.234432E-02 0.185168E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 7.56E-01 1.0599E-08
2 2.81E+00 3.0746E-07
nfi ekinc temph tempp exx etot enthal econs econt vnhh xnhh0 vnhp xnhp0
170 0.000044827390074 0.0 2.15 -31.505268619110 -550.124858757925 -550.124858757925 -550.123890325412 -550.123842757020 0.0000 0.0000 -0.0000 -0.0002
MLWF step 3 Convergence = 4.769E-07 Generated
nj_max nj_min nj_avg : 12 8 10.21
171 0.000053548587060 0.0 2.85 -31.505304895248 -550.125179853127 -550.125179853127 -550.123894885490 -550.123839775286 0.0000 0.0000 -0.0000 -0.0003
MLWF step 7 Convergence = 3.691E-08 Generated
nj_max nj_min nj_avg : 12 8 10.21
172 0.000066757361960 0.0 3.65 -31.505376392251 -550.125545016816 -550.125545016816 -550.123898873474 -550.123832300730 0.0000 0.0000 -0.0000 -0.0004
MLWF step 2 Convergence = 2.699E-07 Generated
* Physical Quantities at step: 173
nj_max nj_min nj_avg : 12 8 10.21
total energy = -550.12595446026 Hartree a.u.
kinetic energy = 404.14291 Hartree a.u.
electrostatic energy = -751.36634 Hartree a.u.
esr = 0.04250 Hartree a.u.
eself = 970.22763 Hartree a.u.
pseudopotential energy = -129.39554 Hartree a.u.
n-l pseudopotential energy = 62.31455 Hartree a.u.
exchange-correlation energy = -104.31604 Hartree a.u.
average potential = 0.00000 Hartree a.u.
exx energy = -31.50549 Hartree a.u.
total energy with exx = -550.12595 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 -25.57
-25.55 -25.43 -25.38 -25.28 -25.25 -25.22 -25.16 -24.99 -24.94 -24.91
-24.84 -24.79 -24.68 -24.65 -24.60 -24.43 -24.39 -24.30 -24.27 -24.17
-23.99 -23.86 -12.67 -12.62 -12.52 -12.48 -12.38 -12.31 -12.30 -12.19
-12.13 -12.11 -12.06 -12.00 -11.94 -11.85 -11.84 -11.77 -11.70 -11.65
-11.59 -11.54 -11.49 -11.45 -11.41 -11.36 -11.30 -11.27 -11.21 -11.19
-11.14 -11.07 -10.85 -10.73 -10.05 -9.76 -9.67 -9.52 -9.44 -9.35
-9.15 -9.13 -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 -6.89 -6.67 -6.65 -6.54 -6.41 -6.38
-6.37 -6.35 -6.25 -6.24 -6.22 -6.20 -6.17 -6.11 -6.09 -6.03
-6.00 -5.96 -5.93 -5.87 -5.83 -5.78 -5.76 -5.73 -5.68 -5.64
-5.60 -5.57 -5.52 -5.49 -5.48 -5.38 -5.21 -4.87
Allocated memory (kb) = 182994
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 0.976720E+02
O 0.115354E+02 -0.109476E+02 0.927136E+02
O 0.229910E+02 -0.326244E+02 0.802393E+02
O 0.711262E+01 -0.281708E+02 0.921394E+02
O 0.949892E+01 -0.205229E+02 0.945233E+02
O 0.166149E+02 -0.174374E+02 0.867159E+02
O -0.250780E+00 -0.320473E+02 0.935812E+02
O 0.174692E+02 -0.248127E+02 0.917726E+02
O 0.952417E+01 -0.346557E+02 0.888231E+02
O 0.864677E+01 -0.231270E+02 0.804727E+02
O 0.366131E+01 -0.291622E+02 0.951028E+02
O 0.209944E+02 -0.220031E+02 0.943981E+02
O 0.137292E+02 -0.217980E+02 0.866918E+02
O 0.153288E+02 -0.318393E+02 0.896287E+02
O 0.494797E+01 -0.321345E+02 0.861401E+02
O 0.191063E+02 -0.288854E+02 0.884033E+02
O 0.567081E+01 -0.206210E+02 0.910155E+02
O 0.120866E+02 -0.418875E+02 0.914422E+02
O 0.124046E+02 -0.265043E+02 0.975553E+02
O 0.106415E+02 -0.157257E+02 0.766973E+02
O 0.101044E+02 -0.194377E+02 0.838965E+02
O 0.167852E+02 -0.255092E+02 0.853759E+02
O 0.177373E+02 -0.334504E+02 0.822391E+02
O 0.878460E+01 -0.340293E+02 0.811633E+02
O 0.203355E+02 -0.226550E+02 0.102239E+03
O 0.146535E+02 -0.293446E+02 0.101390E+03
O 0.394852E+01 -0.246742E+02 0.982034E+02
O 0.225381E+01 -0.349880E+02 0.897727E+02
O 0.247901E+02 -0.216736E+02 0.862798E+02
O 0.156989E+02 -0.164754E+02 0.965774E+02
O 0.263312E+02 -0.264567E+02 0.866588E+02
O 0.104262E+02 -0.306549E+02 0.844680E+02
H 0.163234E+02 -0.220573E+02 0.994451E+02
H 0.178048E+02 -0.220519E+02 0.968815E+02
H 0.112652E+02 -0.127929E+02 0.934833E+02
H 0.127837E+02 -0.110979E+02 0.913591E+02
H 0.226163E+02 -0.310987E+02 0.789960E+02
H 0.212902E+02 -0.333537E+02 0.801370E+02
H 0.887513E+01 -0.286504E+02 0.922045E+02
H 0.673844E+01 -0.278092E+02 0.903549E+02
H 0.110241E+02 -0.211819E+02 0.935856E+02
H 0.100531E+02 -0.187398E+02 0.947716E+02
H 0.170900E+02 -0.166871E+02 0.850666E+02
H 0.182418E+02 -0.174537E+02 0.878300E+02
H 0.771609E+00 -0.334401E+02 0.928507E+02
H -0.134604E+01 -0.319809E+02 0.921501E+02
H 0.179767E+02 -0.263171E+02 0.908953E+02
H 0.156970E+02 -0.244553E+02 0.914124E+02
H 0.927621E+01 -0.364197E+02 0.885235E+02
H 0.893782E+01 -0.342988E+02 0.904872E+02
H 0.895874E+01 -0.224460E+02 0.786184E+02
H 0.967404E+01 -0.246944E+02 0.803267E+02
H 0.224292E+01 -0.298989E+02 0.941277E+02
H 0.488740E+01 -0.288676E+02 0.937740E+02
H 0.197130E+02 -0.229500E+02 0.936105E+02
H 0.216523E+02 -0.229566E+02 0.958455E+02
H 0.125308E+02 -0.208325E+02 0.855998E+02
H 0.149866E+02 -0.204379E+02 0.868551E+02
H 0.167644E+02 -0.307665E+02 0.890145E+02
H 0.154791E+02 -0.334928E+02 0.887213E+02
H 0.474070E+01 -0.323173E+02 0.843226E+02
H 0.665884E+01 -0.326366E+02 0.864972E+02
H 0.206985E+02 -0.294970E+02 0.876247E+02
H 0.182415E+02 -0.278288E+02 0.872329E+02
H 0.694898E+01 -0.205352E+02 0.923657E+02
H 0.430669E+01 -0.214163E+02 0.921370E+02
H 0.125020E+02 -0.414286E+02 0.895520E+02
H 0.109186E+02 -0.431884E+02 0.913457E+02
H 0.134580E+02 -0.251219E+02 0.969807E+02
H 0.119125E+02 -0.276310E+02 0.960989E+02
H 0.986787E+01 -0.153042E+02 0.785789E+02
H 0.125164E+02 -0.159865E+02 0.769173E+02
H 0.971400E+01 -0.177883E+02 0.831368E+02
H 0.947841E+01 -0.205389E+02 0.826081E+02
H 0.182295E+02 -0.245171E+02 0.846750E+02
H 0.155384E+02 -0.242062E+02 0.859355E+02
H 0.166760E+02 -0.320301E+02 0.825015E+02
H 0.168931E+02 -0.342702E+02 0.807569E+02
H 0.695344E+01 -0.337101E+02 0.809438E+02
H 0.914925E+01 -0.325755E+02 0.822909E+02
H 0.217260E+02 -0.222655E+02 0.103388E+03
H 0.211259E+02 -0.234416E+02 0.100747E+03
H 0.142574E+02 -0.285782E+02 0.996290E+02
H 0.151618E+02 -0.277877E+02 0.102230E+03
H 0.569237E+01 -0.246523E+02 0.988078E+02
H 0.335207E+01 -0.263357E+02 0.977060E+02
H 0.344659E+01 -0.361287E+02 0.905369E+02
H 0.328957E+01 -0.340101E+02 0.886098E+02
H 0.261930E+02 -0.207346E+02 0.856912E+02
H 0.248185E+02 -0.214326E+02 0.880808E+02
H 0.168781E+02 -0.156318E+02 0.952735E+02
H 0.158674E+02 -0.183178E+02 0.967200E+02
H 0.259024E+02 -0.247199E+02 0.861870E+02
H 0.271986E+02 -0.274060E+02 0.853419E+02
H 0.109230E+02 -0.313914E+02 0.860969E+02
H 0.122243E+02 -0.303079E+02 0.836142E+02
ATOMIC_VELOCITIES
O 0.426494E-05 0.106249E-05 -0.188494E-04
O 0.421571E-05 -0.304072E-04 0.168058E-04
O -0.257132E-04 0.233293E-04 -0.198474E-04
O -0.156252E-04 0.108687E-04 -0.190997E-04
O 0.179215E-04 0.660570E-06 -0.299359E-05
O 0.224639E-04 -0.112013E-05 0.174842E-04
O 0.166397E-04 -0.228002E-04 0.704109E-05
O -0.454421E-05 0.666145E-05 0.454950E-05
O 0.236929E-05 0.724682E-05 -0.907493E-05
O 0.105222E-04 -0.475195E-05 -0.331451E-04
O -0.257264E-04 -0.753489E-05 0.848575E-05
O 0.764267E-05 0.175340E-04 0.940820E-05
O -0.510493E-05 0.122496E-04 -0.233176E-05
O 0.340837E-05 -0.423365E-05 -0.504801E-05
O -0.588209E-05 -0.987312E-06 -0.126920E-05
O 0.191794E-04 -0.155350E-04 0.844266E-05
O -0.103569E-04 -0.308224E-05 0.192561E-04
O 0.317048E-04 0.211003E-04 -0.307797E-04
O -0.613521E-05 -0.164038E-04 -0.833330E-05
O 0.682768E-05 0.107994E-04 0.157018E-04
O 0.186811E-05 0.893845E-05 0.769383E-05
O -0.777446E-05 0.402442E-06 -0.361953E-06
O 0.350222E-05 -0.220304E-04 -0.855455E-05
O -0.198132E-05 0.688467E-05 0.492432E-05
O -0.129936E-05 -0.585691E-06 -0.153270E-05
O -0.375844E-05 0.104174E-04 -0.357148E-04
O -0.107526E-04 -0.506993E-06 0.358998E-05
O -0.397455E-05 0.176018E-05 0.241155E-05
O -0.108913E-04 -0.109582E-04 -0.761296E-05
O 0.616985E-05 0.274462E-05 -0.107041E-04
O 0.212010E-05 -0.584286E-05 0.395283E-05
O 0.198613E-04 -0.165572E-05 -0.103548E-05
H 0.454847E-04 -0.136931E-05 0.895632E-04
H -0.772482E-04 0.752235E-05 0.578311E-04
H 0.436913E-04 0.237037E-03 -0.101958E-03
H -0.108044E-04 -0.537752E-04 0.324105E-04
H 0.131096E-03 -0.151260E-03 0.910684E-04
H 0.552274E-04 -0.204909E-04 0.788279E-04
H 0.728033E-04 -0.403530E-04 0.359351E-06
H 0.331997E-04 0.294072E-05 0.517690E-04
H -0.143440E-03 -0.260223E-04 0.257970E-04
H -0.750384E-04 0.499034E-05 0.458968E-04
H 0.107689E-04 -0.457206E-05 0.277733E-04
H -0.173369E-03 0.139192E-04 -0.159370E-03
H 0.375702E-04 0.715499E-04 0.338519E-04
H -0.169679E-03 0.714365E-04 -0.105905E-03
H 0.129836E-04 -0.235763E-04 -0.276921E-04
H 0.302285E-04 -0.209320E-04 0.167277E-04
H -0.889705E-05 -0.287169E-04 0.107011E-04
H -0.135651E-04 -0.122722E-04 0.621213E-04
H -0.548712E-04 -0.115337E-04 0.222457E-03
H -0.159988E-04 0.784568E-04 0.350175E-04
H 0.154036E-04 0.216290E-04 0.910887E-04
H 0.139137E-03 0.385131E-04 -0.241852E-04
H -0.128794E-03 -0.131829E-03 -0.104237E-03
H 0.302523E-04 -0.216468E-04 -0.767324E-05
H -0.167880E-04 -0.714197E-04 0.143180E-04
H 0.379106E-04 0.864738E-05 0.295115E-04
H -0.372460E-04 -0.537447E-04 -0.129153E-04
H -0.128716E-04 0.921890E-04 0.171962E-04
H -0.159653E-04 0.758819E-05 0.159954E-04
H 0.319026E-04 0.210064E-05 0.120789E-04
H -0.940302E-04 0.414109E-04 0.379360E-04
H -0.421764E-04 0.121861E-03 -0.128457E-03
H 0.567093E-04 0.150034E-04 -0.405408E-04
H 0.474977E-04 0.512794E-04 -0.904935E-04
H -0.438504E-04 -0.255266E-04 0.203799E-03
H -0.167304E-03 -0.169720E-03 -0.113048E-04
H 0.115261E-04 -0.660375E-05 -0.368550E-04
H 0.757405E-04 0.126718E-03 0.738061E-04
H 0.101206E-03 -0.746796E-04 -0.191938E-03
H -0.108746E-03 0.254376E-04 0.326553E-04
H 0.162951E-04 0.159342E-04 0.918799E-05
H -0.673394E-05 -0.122799E-03 -0.822308E-04
H 0.238026E-05 0.819215E-05 0.710189E-05
H 0.447072E-04 -0.489123E-04 -0.269306E-04
H -0.554628E-04 0.134667E-03 0.321851E-04
H 0.445994E-04 0.339631E-04 0.509645E-04
H -0.300395E-04 -0.412797E-04 -0.695782E-04
H 0.883372E-04 -0.107194E-04 0.244840E-04
H 0.103790E-04 0.107650E-04 -0.106419E-04
H 0.389846E-05 0.143352E-04 0.229122E-04
H 0.935143E-05 -0.937976E-04 0.177350E-03
H 0.587004E-04 0.363373E-04 0.915710E-04
H 0.295568E-04 0.821645E-05 -0.266340E-04
H 0.638708E-04 -0.232714E-04 -0.239236E-04
H 0.339664E-04 -0.790808E-04 0.901656E-05
H -0.666392E-05 0.247966E-04 -0.407373E-04
H 0.982300E-04 0.847556E-04 -0.892834E-04
H -0.455887E-04 0.100780E-04 0.132814E-03
H -0.991914E-04 -0.729975E-04 0.124567E-03
H 0.221902E-04 0.316529E-04 -0.328730E-04
H 0.577595E-05 -0.207276E-04 -0.227076E-04
H -0.213407E-04 0.300561E-04 0.303465E-04
H -0.426541E-04 0.136390E-04 -0.588177E-04
H -0.163515E-03 0.122170E-04 0.971498E-04
Forces acting on atoms (au):
O 0.632873E-02 0.166243E-02 -0.285934E-01
O 0.648733E-02 -0.466118E-01 0.259634E-01
O -0.397270E-01 0.358818E-01 -0.303867E-01
O -0.239830E-01 0.167135E-01 -0.292426E-01
O 0.273244E-01 0.108844E-02 -0.431165E-02
O 0.342655E-01 -0.173432E-02 0.269006E-01
O 0.251551E-01 -0.350800E-01 0.107107E-01
O -0.706088E-02 0.101909E-01 0.709328E-02
O 0.347220E-02 0.111481E-01 -0.137521E-01
O 0.159478E-01 -0.733064E-02 -0.507726E-01
O -0.395228E-01 -0.115507E-01 0.131060E-01
O 0.112196E-01 0.268385E-01 0.143421E-01
O -0.793087E-02 0.188915E-01 -0.333068E-02
O 0.504310E-02 -0.648124E-02 -0.759102E-02
O -0.915002E-02 -0.152455E-02 -0.177526E-02
O 0.290348E-01 -0.236311E-01 0.129212E-01
O -0.160023E-01 -0.462760E-02 0.297721E-01
O 0.481682E-01 0.319234E-01 -0.470677E-01
O -0.944224E-02 -0.251134E-01 -0.125121E-01
O 0.103471E-01 0.167123E-01 0.240444E-01
O 0.267797E-02 0.136397E-01 0.117470E-01
O -0.120167E-01 0.612210E-03 -0.534018E-03
O 0.511873E-02 -0.335558E-01 -0.129097E-01
O -0.312554E-02 0.106701E-01 0.757522E-02
O -0.214157E-02 -0.840087E-03 -0.221155E-02
O -0.593271E-02 0.161379E-01 -0.546000E-01
O -0.167330E-01 -0.773330E-03 0.568349E-02
O -0.618706E-02 0.268261E-02 0.388541E-02
O -0.166337E-01 -0.166412E-01 -0.114774E-01
O 0.923278E-02 0.420017E-02 -0.162204E-01
O 0.307683E-02 -0.894123E-02 0.630055E-02
O 0.302428E-01 -0.254684E-02 -0.151766E-02
H 0.862788E-02 -0.216001E-03 0.167130E-01
H -0.144982E-01 0.142129E-02 0.109261E-01
H 0.829097E-02 0.449482E-01 -0.193198E-01
H -0.202488E-02 -0.102491E-01 0.613788E-02
H 0.249206E-01 -0.286665E-01 0.172401E-01
H 0.103682E-01 -0.396427E-02 0.150455E-01
H 0.136162E-01 -0.764286E-02 0.829592E-04
H 0.625708E-02 0.597998E-03 0.969990E-02
H -0.271642E-01 -0.502665E-02 0.482233E-02
H -0.143136E-01 0.949533E-03 0.876233E-02
H 0.203394E-02 -0.856377E-03 0.526586E-02
H -0.327835E-01 0.263879E-02 -0.301565E-01
H 0.719508E-02 0.135669E-01 0.641031E-02
H -0.319649E-01 0.135581E-01 -0.196543E-01
H 0.243658E-02 -0.439257E-02 -0.520525E-02
H 0.564760E-02 -0.396178E-02 0.318528E-02
H -0.169787E-02 -0.537168E-02 0.207460E-02
H -0.253107E-02 -0.239571E-02 0.116577E-01
H -0.104470E-01 -0.210967E-02 0.421699E-01
H -0.295063E-02 0.147847E-01 0.669292E-02
H 0.279239E-02 0.404607E-02 0.172932E-01
H 0.262641E-01 0.728353E-02 -0.434523E-02
H -0.240109E-01 -0.247382E-01 -0.195207E-01
H 0.572043E-02 -0.410409E-02 -0.150565E-02
H -0.324750E-02 -0.135856E-01 0.272241E-02
H 0.712586E-02 0.157778E-02 0.563023E-02
H -0.701159E-02 -0.101679E-01 -0.249911E-02
H -0.246296E-02 0.173962E-01 0.321327E-02
H -0.306068E-02 0.144557E-02 0.303456E-02
H 0.594519E-02 0.428588E-03 0.229117E-02
H -0.176990E-01 0.779989E-02 0.713712E-02
H -0.776161E-02 0.229103E-01 -0.240895E-01
H 0.107826E-01 0.285915E-02 -0.772543E-02
H 0.888992E-02 0.970154E-02 -0.171218E-01
H -0.833246E-02 -0.480547E-02 0.386208E-01
H -0.312042E-01 -0.315421E-01 -0.208605E-02
H 0.215239E-02 -0.131340E-02 -0.697940E-02
H 0.143455E-01 0.239750E-01 0.138782E-01
H 0.192410E-01 -0.141992E-01 -0.365084E-01
H -0.205302E-01 0.482659E-02 0.624151E-02
H 0.308864E-02 0.302849E-02 0.174545E-02
H -0.113201E-02 -0.231261E-01 -0.153544E-01
H 0.453901E-03 0.157632E-02 0.135947E-02
H 0.837973E-02 -0.919192E-02 -0.505544E-02
H -0.102842E-01 0.252806E-01 0.605798E-02
H 0.842133E-02 0.642026E-02 0.960912E-02
H -0.564009E-02 -0.786555E-02 -0.132429E-01
H 0.167954E-01 -0.211578E-02 0.461672E-02
H 0.197363E-02 0.206579E-02 -0.201232E-02
H 0.751739E-03 0.271546E-02 0.433073E-02
H 0.171624E-02 -0.177829E-01 0.335427E-01
H 0.111246E-01 0.670771E-02 0.173561E-01
H 0.552170E-02 0.156795E-02 -0.510750E-02
H 0.121749E-01 -0.444511E-02 -0.457282E-02
H 0.628334E-02 -0.149142E-01 0.160807E-02
H -0.135953E-02 0.465948E-02 -0.767566E-02
H 0.183030E-01 0.159029E-01 -0.168250E-01
H -0.871097E-02 0.189949E-02 0.249530E-01
H -0.187465E-01 -0.138192E-01 0.235762E-01
H 0.422862E-02 0.597605E-02 -0.625685E-02
H 0.106774E-02 -0.390458E-02 -0.431990E-02
H -0.404023E-02 0.568095E-02 0.571373E-02
H -0.811409E-02 0.251562E-02 -0.110329E-01
H -0.310783E-01 0.234468E-02 0.184663E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.59E+00 4.7588E-08
2 5.96E+00 1.4040E-06
173 0.000074238983644 0.0 4.55 -31.505494647493 -550.125954460262 -550.125954460262 -550.123902233890 -550.123830648658 0.0000 0.0000 -0.0000 -0.0005
MLWF step 5 Convergence = 2.431E-07 Generated
writing restart file: ./water_50.save
restart file written in 19.107 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 48.45813 0.00004 (AU)
ekin : 422.89487 404.14348 (AU)
epot : -984.31593 -985.07852 (AU)
total energy : -509.62676 -550.12465 (AU)
temperature : 0.09741 1.68521 (K )
enthalpy : -509.62676 -550.12465 (AU)
econs : -509.62671 -550.12389 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 6503.07682 6503.07682 (AU)
Called by MAIN_LOOP:
initialize : 13.54s CPU 10.78s WALL ( 1 calls)
main_loop : 218.24s CPU 128.94s WALL ( 10 calls)
cpr_total : 224.62s CPU 150.61s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 5.51s CPU 6.31s WALL ( 1 calls)
Called by CPR:
cpr_md : 224.62s CPU 150.61s WALL ( 10 calls)
move_electro : 211.33s CPU 124.95s WALL ( 10 calls)
wf_close_opt : 2.82s CPU 2.49s WALL ( 10 calls)
Called by WANNIER_MODULES:
wf_init : 6.78s CPU 3.64s WALL ( 1 calls)
wf_close_opt : 2.82s CPU 2.49s WALL ( 10 calls)
wf_1 : 1.27s CPU 1.07s WALL ( 10 calls)
wf_2 : 1.54s CPU 1.42s WALL ( 10 calls)
Called by EXACT_EXCHANGE:
exact_exchan : 203.53s CPU 120.97s WALL ( 10 calls)
getpairv : 133.59s CPU 67.22s WALL ( 10 calls)
exx_gs_setup : 0.34s CPU 0.17s WALL ( 10 calls)
exx_pairs : 0.03s CPU 0.02s WALL ( 10 calls)
r_orbital : 5.12s CPU 2.75s WALL ( 10 calls)
totalenergy : 33.71s CPU 30.88s WALL ( 10 calls)
vl2vg : 1.90s CPU 1.79s WALL ( 10 calls)
send_psi : 6.99s CPU 3.59s WALL ( 10 calls)
sendv : 20.75s CPU 13.48s WALL ( 10 calls)
send_psi_wai : 0.00s CPU 0.00s WALL ( 10 calls)
getvofr : 128.08s CPU 64.44s WALL ( 100 calls)
getvofr_qlm : 2.62s CPU 1.31s WALL ( 100 calls)
getvofr_boun : 5.20s CPU 2.61s WALL ( 100 calls)
getvofr_gete : 0.43s CPU 0.22s WALL ( 100 calls)
getvofr_hpot : 119.10s CPU 59.93s WALL ( 100 calls)
exx_cell_der : 1.43s CPU 0.72s WALL ( 110 calls)
Called by move_electrons:
rhoofr : 1.44s CPU 0.73s WALL ( 10 calls)
vofrho : 1.69s CPU 0.87s WALL ( 10 calls)
dforce : 4.50s CPU 2.29s WALL ( 320 calls)
calphi : 0.00s CPU 0.00s WALL ( 10 calls)
nlfl : 0.01s CPU 0.01s WALL ( 10 calls)
Called by ortho:
ortho_iter : 0.32s CPU 0.16s WALL ( 10 calls)
rsg : 1.13s CPU 0.58s WALL ( 10 calls)
rhoset : 0.26s CPU 0.14s WALL ( 10 calls)
sigset : 0.17s CPU 0.10s WALL ( 10 calls)
tauset : 0.17s CPU 0.09s WALL ( 10 calls)
ortho : 2.05s CPU 1.08s WALL ( 10 calls)
updatc : 0.20s CPU 0.11s WALL ( 10 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 41 calls)
nlfq : 0.15s CPU 0.07s WALL ( 10 calls)
nlsm1 : 0.04s CPU 0.03s WALL ( 11 calls)
nlsm2 : 0.14s CPU 0.07s WALL ( 10 calls)
fft : 1.42s CPU 0.73s WALL ( 80 calls)
ffts : 0.17s CPU 0.08s WALL ( 20 calls)
fftw : 7.44s CPU 3.82s WALL ( 1280 calls)
fft_scatter : 7.93s CPU 4.07s WALL ( 1380 calls)
betagx : 0.34s CPU 0.17s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.88s CPU 0.44s WALL ( 1 calls)
init_dim : 0.10s CPU 0.11s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.03s CPU 0.01s WALL ( 11 calls)
calbec : 0.04s CPU 0.03s WALL ( 11 calls)
ALLTOALL : 0.25s CPU 0.13s WALL ( 1280 calls)
CP : 3m58.24s CPU 2m42.81s WALL
This run was terminated on: 13:42:19 18Sep2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Application 7443287 resources: utime ~67230s, stime ~1268s, Rss ~356720, inblocks ~3637390, outblocks ~1454796
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