mirror of https://gitlab.com/QEF/q-e.git
446 lines
29 KiB
Plaintext
446 lines
29 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:31:29
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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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Serial multi-threaded version, running on 4 processor cores
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Dumping input parameters
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Reading input from h2o-mt-blyp-1.in
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Job Title: Water Molecule
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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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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.blyp-mt.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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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.blyp-vbc.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 = 100
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Print out every 100 MD Steps
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Reads from unit = 51
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Writes to unit = 51
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MD Simulation time step = 5.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 2.50
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 2493.41 [AU]
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ibrav = 14
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alat = 12.00000000
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a1 = 12.00000000 0.00000000 0.00000000
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a2 = 0.00000000 12.00000000 0.00000000
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a3 = 0.00000000 0.00000000 12.00000000
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b1 = 0.08333333 0.00000000 0.00000000
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b2 = 0.00000000 0.08333333 0.00000000
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b3 = 0.00000000 0.00000000 0.08333333
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omega = 1728.00000000
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Energy Cut-offs
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---------------
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Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
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Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
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NOTA BENE: refg, mmx = 0.050000 7680
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
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verlet algorithm for electron dynamics
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with friction frice = 0.2000 , 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 Electrons= 8, of States = 4
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Occupation numbers :
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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 = SLA LYP B88 BLYP ( 1 3 1 3 0 0)
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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 = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
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0.009900 0.009900 0.000000
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Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
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1.832500 -0.224300 -0.000100
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-0.224300 1.832500 0.000200
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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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internal stress tensor calculated
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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 = 1
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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 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 3673 3673 917 167037 167037 20815
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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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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nrxx ) = 373248
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Number of x-y planes for each processors:
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nr3l = 72
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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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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nrxx ) = 373248
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Number of x-y planes for each processors:
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nr3sl = 72
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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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83519 83519 83519 83519.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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83519 83519 83519 83519.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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10408 10408 10408 10408.00
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System geometry initialization
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------------------------------
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ibrav = 14 cell parameters read from input file
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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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0.2253
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Specie: 2
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dion
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.27415568
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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 = 4
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2.00 2.00 2.00 2.00
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formf: eself= 18.94976
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formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
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formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
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formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
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formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
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Delta V(G=0): 0.009308Ry, 0.253295eV
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from rhoofr: total integrated electronic density
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in g-space = 8.000000 in r-space = 8.000000
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Total Electronic Pressure (GPa) 219.88160 0
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 1.457425435063854 0.0 0.00 16.618453126572 16.618453126572 16.618453126572 18.075878561636 0.0000 0.0000 0.0000 0.0000
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2 3.370307173125272 0.0 0.00 12.616967272523 12.616967272523 12.616967272523 15.987274445649 0.0000 0.0000 0.0000 0.0000
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3 4.812597880280631 0.0 0.00 7.783981881073 7.783981881073 7.783981881073 12.596579761354 0.0000 0.0000 0.0000 0.0000
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4 5.481155899215114 0.0 0.00 2.962174780806 2.962174780806 2.962174780806 8.443330680021 0.0000 0.0000 0.0000 0.0000
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5 5.492390463061724 0.0 0.00 -1.451436023650 -1.451436023650 -1.451436023650 4.040954439412 0.0000 0.0000 0.0000 0.0000
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6 4.837525119474037 0.0 0.00 -4.983221247981 -4.983221247981 -4.983221247981 -0.145696128507 0.0000 0.0000 0.0000 0.0000
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7 3.533922760284271 0.0 0.00 -6.982239006264 -6.982239006264 -6.982239006264 -3.448316245980 0.0000 0.0000 0.0000 0.0000
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8 2.152185290678938 0.0 0.00 -7.727941817933 -7.727941817933 -7.727941817933 -5.575756527254 0.0000 0.0000 0.0000 0.0000
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9 1.322636756394577 0.0 0.00 -8.204426454790 -8.204426454790 -8.204426454790 -6.881789698395 0.0000 0.0000 0.0000 0.0000
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10 1.043932818844121 0.0 0.00 -8.868266969223 -8.868266969223 -8.868266969223 -7.824334150379 0.0000 0.0000 0.0000 0.0000
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11 0.975928549671647 0.0 0.00 -9.627119821571 -9.627119821571 -9.627119821571 -8.651191271899 0.0000 0.0000 0.0000 0.0000
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12 0.897820715119057 0.0 0.00 -10.304559492907 -10.304559492907 -10.304559492907 -9.406738777788 0.0000 0.0000 0.0000 0.0000
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13 0.784125470640432 0.0 0.00 -10.856441892215 -10.856441892215 -10.856441892215 -10.072316421575 0.0000 0.0000 0.0000 0.0000
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14 0.682629248060577 0.0 0.00 -11.332499813295 -11.332499813295 -11.332499813295 -10.649870565235 0.0000 0.0000 0.0000 0.0000
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15 0.619863956292710 0.0 0.00 -11.785052817589 -11.785052817589 -11.785052817589 -11.165188861296 0.0000 0.0000 0.0000 0.0000
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16 0.590214198444808 0.0 0.00 -12.236816869207 -12.236816869207 -12.236816869207 -11.646602670762 0.0000 0.0000 0.0000 0.0000
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17 0.577932983790171 0.0 0.00 -12.690563761000 -12.690563761000 -12.690563761000 -12.112630777210 0.0000 0.0000 0.0000 0.0000
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18 0.571400131178193 0.0 0.00 -13.142949151697 -13.142949151697 -13.142949151697 -12.571549020519 0.0000 0.0000 0.0000 0.0000
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19 0.565079704925154 0.0 0.00 -13.590592143684 -13.590592143684 -13.590592143684 -13.025512438759 0.0000 0.0000 0.0000 0.0000
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20 0.556575452967903 0.0 0.00 -14.030469318938 -14.030469318938 -14.030469318938 -13.473893865970 0.0000 0.0000 0.0000 0.0000
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21 0.543811759046179 0.0 0.00 -14.458123140467 -14.458123140467 -14.458123140467 -13.914311381421 0.0000 0.0000 0.0000 0.0000
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22 0.524110110792198 0.0 0.00 -14.866342593282 -14.866342593282 -14.866342593282 -14.342232482490 0.0000 0.0000 0.0000 0.0000
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23 0.495086783293616 0.0 0.00 -15.245901869612 -15.245901869612 -15.245901869612 -14.750815086319 0.0000 0.0000 0.0000 0.0000
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24 0.456096564945653 0.0 0.00 -15.588023010079 -15.588023010079 -15.588023010079 -15.131926445134 0.0000 0.0000 0.0000 0.0000
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25 0.408856561381465 0.0 0.00 -15.886868949285 -15.886868949285 -15.886868949285 -15.478012387903 0.0000 0.0000 0.0000 0.0000
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26 0.356849074936923 0.0 0.00 -16.140689557439 -16.140689557439 -16.140689557439 -15.783840482502 0.0000 0.0000 0.0000 0.0000
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27 0.304069448881144 0.0 0.00 -16.351408133077 -16.351408133077 -16.351408133077 -16.047338684196 0.0000 0.0000 0.0000 0.0000
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28 0.253909525193034 0.0 0.00 -16.523357710539 -16.523357710539 -16.523357710539 -16.269448185346 0.0000 0.0000 0.0000 0.0000
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29 0.208608629192592 0.0 0.00 -16.661940546923 -16.661940546923 -16.661940546923 -16.453331917731 0.0000 0.0000 0.0000 0.0000
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30 0.169244034355797 0.0 0.00 -16.772664070316 -16.772664070316 -16.772664070316 -16.603420035960 0.0000 0.0000 0.0000 0.0000
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31 0.136000105346161 0.0 0.00 -16.860592735851 -16.860592735851 -16.860592735851 -16.724592630505 0.0000 0.0000 0.0000 0.0000
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32 0.108493336379960 0.0 0.00 -16.930101143396 -16.930101143396 -16.930101143396 -16.821607807016 0.0000 0.0000 0.0000 0.0000
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33 0.086048331893458 0.0 0.00 -16.984828380359 -16.984828380359 -16.984828380359 -16.898780048465 0.0000 0.0000 0.0000 0.0000
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34 0.067899020282098 0.0 0.00 -17.027734029442 -17.027734029442 -17.027734029442 -16.959835009160 0.0000 0.0000 0.0000 0.0000
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35 0.053315604158924 0.0 0.00 -17.061209520429 -17.061209520429 -17.061209520429 -17.007893916270 0.0000 0.0000 0.0000 0.0000
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36 0.041663204790433 0.0 0.00 -17.087200003066 -17.087200003066 -17.087200003066 -17.045536798275 0.0000 0.0000 0.0000 0.0000
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37 0.032410817708516 0.0 0.00 -17.107291855637 -17.107291855637 -17.107291855637 -17.074881037928 0.0000 0.0000 0.0000 0.0000
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38 0.025116902520890 0.0 0.00 -17.122774178839 -17.122774178839 -17.122774178839 -17.097657276319 0.0000 0.0000 0.0000 0.0000
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39 0.019409126580438 0.0 0.00 -17.134693638256 -17.134693638256 -17.134693638256 -17.115284511676 0.0000 0.0000 0.0000 0.0000
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40 0.014973431415253 0.0 0.00 -17.143865216092 -17.143865216092 -17.143865216092 -17.128891784676 0.0000 0.0000 0.0000 0.0000
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41 0.011548280068316 0.0 0.00 -17.150931525123 -17.150931525123 -17.150931525123 -17.139383245055 0.0000 0.0000 0.0000 0.0000
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42 0.008917261160994 0.0 0.00 -17.156390832776 -17.156390832776 -17.156390832776 -17.147473571615 0.0000 0.0000 0.0000 0.0000
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43 0.006904360486776 0.0 0.00 -17.160626837003 -17.160626837003 -17.160626837003 -17.153722476516 0.0000 0.0000 0.0000 0.0000
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44 0.005367246571365 0.0 0.00 -17.163941943753 -17.163941943753 -17.163941943753 -17.158574697181 0.0000 0.0000 0.0000 0.0000
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45 0.004193592569439 0.0 0.00 -17.166552134174 -17.166552134174 -17.166552134174 -17.162358541604 0.0000 0.0000 0.0000 0.0000
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46 0.003297774481083 0.0 0.00 -17.168621942964 -17.168621942964 -17.168621942964 -17.165324168483 0.0000 0.0000 0.0000 0.0000
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47 0.002613660531468 0.0 0.00 -17.170278861907 -17.170278861907 -17.170278861907 -17.167665201376 0.0000 0.0000 0.0000 0.0000
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48 0.002089748580497 0.0 0.00 -17.171618614704 -17.171618614704 -17.171618614704 -17.169528866124 0.0000 0.0000 0.0000 0.0000
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49 0.001686277011540 0.0 0.00 -17.172711772286 -17.172711772286 -17.172711772286 -17.171025495274 0.0000 0.0000 0.0000 0.0000
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50 0.001372977583434 0.0 0.00 -17.173611329617 -17.173611329617 -17.173611329617 -17.172238352034 0.0000 0.0000 0.0000 0.0000
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51 0.001127236417288 0.0 0.00 -17.174356965030 -17.174356965030 -17.174356965030 -17.173229728613 0.0000 0.0000 0.0000 0.0000
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52 0.000932286620329 0.0 0.00 -17.174978911214 -17.174978911214 -17.174978911214 -17.174046624594 0.0000 0.0000 0.0000 0.0000
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53 0.000775802136209 0.0 0.00 -17.175500121448 -17.175500121448 -17.175500121448 -17.174724319312 0.0000 0.0000 0.0000 0.0000
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54 0.000648853917240 0.0 0.00 -17.175938163186 -17.175938163186 -17.175938163186 -17.175289309269 0.0000 0.0000 0.0000 0.0000
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55 0.000544933913083 0.0 0.00 -17.176307480979 -17.176307480979 -17.176307480979 -17.175762547066 0.0000 0.0000 0.0000 0.0000
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56 0.000459205135457 0.0 0.00 -17.176619751194 -17.176619751194 -17.176619751194 -17.176160546059 0.0000 0.0000 0.0000 0.0000
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57 0.000388010835110 0.0 0.00 -17.176884524359 -17.176884524359 -17.176884524359 -17.176496513524 0.0000 0.0000 0.0000 0.0000
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58 0.000328569287411 0.0 0.00 -17.177109204004 -17.177109204004 -17.177109204004 -17.176780634716 0.0000 0.0000 0.0000 0.0000
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59 0.000278729385987 0.0 0.00 -17.177300217388 -17.177300217388 -17.177300217388 -17.177021488002 0.0000 0.0000 0.0000 0.0000
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60 0.000236790291007 0.0 0.00 -17.177462978163 -17.177462978163 -17.177462978163 -17.177226187872 0.0000 0.0000 0.0000 0.0000
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61 0.000201398865721 0.0 0.00 -17.177601635653 -17.177601635653 -17.177601635653 -17.177400236787 0.0000 0.0000 0.0000 0.0000
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62 0.000171471497743 0.0 0.00 -17.177719741919 -17.177719741919 -17.177719741919 -17.177548270421 0.0000 0.0000 0.0000 0.0000
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63 0.000146123861145 0.0 0.00 -17.177820501025 -17.177820501025 -17.177820501025 -17.177674377164 0.0000 0.0000 0.0000 0.0000
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64 0.000124621967266 0.0 0.00 -17.177906607724 -17.177906607724 -17.177906607724 -17.177781985757 0.0000 0.0000 0.0000 0.0000
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65 0.000106359014678 0.0 0.00 -17.177980159076 -17.177980159076 -17.177980159076 -17.177873800061 0.0000 0.0000 0.0000 0.0000
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66 0.000090832956623 0.0 0.00 -17.178042974799 -17.178042974799 -17.178042974799 -17.177952141842 0.0000 0.0000 0.0000 0.0000
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67 0.000077621372265 0.0 0.00 -17.178096756094 -17.178096756094 -17.178096756094 -17.178019134722 0.0000 0.0000 0.0000 0.0000
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68 0.000066369502283 0.0 0.00 -17.178142705455 -17.178142705455 -17.178142705455 -17.178076335953 0.0000 0.0000 0.0000 0.0000
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69 0.000056779617394 0.0 0.00 -17.178182049673 -17.178182049673 -17.178182049673 -17.178125270055 0.0000 0.0000 0.0000 0.0000
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70 0.000048600451297 0.0 0.00 -17.178215780910 -17.178215780910 -17.178215780910 -17.178167180459 0.0000 0.0000 0.0000 0.0000
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71 0.000041620236768 0.0 0.00 -17.178244632125 -17.178244632125 -17.178244632125 -17.178203011888 0.0000 0.0000 0.0000 0.0000
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72 0.000035659372268 0.0 0.00 -17.178269364975 -17.178269364975 -17.178269364975 -17.178233705603 0.0000 0.0000 0.0000 0.0000
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73 0.000030565636438 0.0 0.00 -17.178290546848 -17.178290546848 -17.178290546848 -17.178259981212 0.0000 0.0000 0.0000 0.0000
|
|
74 0.000026210271801 0.0 0.00 -17.178308725282 -17.178308725282 -17.178308725282 -17.178282515010 0.0000 0.0000 0.0000 0.0000
|
|
75 0.000022483876977 0.0 0.00 -17.178324302040 -17.178324302040 -17.178324302040 -17.178301818163 0.0000 0.0000 0.0000 0.0000
|
|
76 0.000019294179300 0.0 0.00 -17.178337680292 -17.178337680292 -17.178337680292 -17.178318386113 0.0000 0.0000 0.0000 0.0000
|
|
77 0.000016562508075 0.0 0.00 -17.178349196176 -17.178349196176 -17.178349196176 -17.178332633668 0.0000 0.0000 0.0000 0.0000
|
|
78 0.000014221731691 0.0 0.00 -17.178359031567 -17.178359031567 -17.178359031567 -17.178344809835 0.0000 0.0000 0.0000 0.0000
|
|
79 0.000012215206620 0.0 0.00 -17.178367458073 -17.178367458073 -17.178367458073 -17.178355242866 0.0000 0.0000 0.0000 0.0000
|
|
80 0.000010494527013 0.0 0.00 -17.178374709764 -17.178374709764 -17.178374709764 -17.178364215237 0.0000 0.0000 0.0000 0.0000
|
|
81 0.000009018450917 0.0 0.00 -17.178380965812 -17.178380965812 -17.178380965812 -17.178371947362 0.0000 0.0000 0.0000 0.0000
|
|
82 0.000007751850310 0.0 0.00 -17.178386338588 -17.178386338588 -17.178386338588 -17.178378586737 0.0000 0.0000 0.0000 0.0000
|
|
83 0.000006664713350 0.0 0.00 -17.178390953112 -17.178390953112 -17.178390953112 -17.178384288398 0.0000 0.0000 0.0000 0.0000
|
|
84 0.000005731333711 0.0 0.00 -17.178394905959 -17.178394905959 -17.178394905959 -17.178389174625 0.0000 0.0000 0.0000 0.0000
|
|
85 0.000004929696384 0.0 0.00 -17.178398320725 -17.178398320725 -17.178398320725 -17.178393391028 0.0000 0.0000 0.0000 0.0000
|
|
86 0.000004241016684 0.0 0.00 -17.178401249942 -17.178401249942 -17.178401249942 -17.178397008925 0.0000 0.0000 0.0000 0.0000
|
|
87 0.000003649193347 0.0 0.00 -17.178403775371 -17.178403775371 -17.178403775371 -17.178400126178 0.0000 0.0000 0.0000 0.0000
|
|
88 0.000003140456696 0.0 0.00 -17.178405946382 -17.178405946382 -17.178405946382 -17.178402805925 0.0000 0.0000 0.0000 0.0000
|
|
89 0.000002703057991 0.0 0.00 -17.178407801604 -17.178407801604 -17.178407801604 -17.178405098546 0.0000 0.0000 0.0000 0.0000
|
|
90 0.000002326958166 0.0 0.00 -17.178409380871 -17.178409380871 -17.178409380871 -17.178407053913 0.0000 0.0000 0.0000 0.0000
|
|
91 0.000002003548305 0.0 0.00 -17.178410747020 -17.178410747020 -17.178410747020 -17.178408743472 0.0000 0.0000 0.0000 0.0000
|
|
92 0.000001725339280 0.0 0.00 -17.178411935208 -17.178411935208 -17.178411935208 -17.178410209869 0.0000 0.0000 0.0000 0.0000
|
|
93 0.000001485907886 0.0 0.00 -17.178412955886 -17.178412955886 -17.178412955886 -17.178411469978 0.0000 0.0000 0.0000 0.0000
|
|
94 0.000001279852333 0.0 0.00 -17.178413829462 -17.178413829462 -17.178413829462 -17.178412549610 0.0000 0.0000 0.0000 0.0000
|
|
95 0.000001102521713 0.0 0.00 -17.178414569300 -17.178414569300 -17.178414569300 -17.178413466779 0.0000 0.0000 0.0000 0.0000
|
|
96 0.000000949870275 0.0 0.00 -17.178415205940 -17.178415205940 -17.178415205940 -17.178414256069 0.0000 0.0000 0.0000 0.0000
|
|
97 0.000000818434324 0.0 0.00 -17.178415743563 -17.178415743563 -17.178415743563 -17.178414925128 0.0000 0.0000 0.0000 0.0000
|
|
98 0.000000705247533 0.0 0.00 -17.178416220984 -17.178416220984 -17.178416220984 -17.178415515736 0.0000 0.0000 0.0000 0.0000
|
|
99 0.000000607766141 0.0 0.00 -17.178416624940 -17.178416624940 -17.178416624940 -17.178416017174 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 100
|
|
Pressure of Nuclei (GPa) 0.00000 100
|
|
Pressure Total (GPa) -0.16985 100
|
|
|
|
|
|
total energy = -17.17841699222 Hartree a.u.
|
|
kinetic energy = 12.58528 Hartree a.u.
|
|
electrostatic energy = -18.19051 Hartree a.u.
|
|
esr = 0.14128 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -9.32929 Hartree a.u.
|
|
n-l pseudopotential energy = 1.95843 Hartree a.u.
|
|
exchange-correlation energy = -4.20234 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-24.73 -12.71 -8.94 -6.91
|
|
|
|
Allocated memory (kb) = 79996
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.1167302083
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
-0.21050590 0.02998249 -0.00360888
|
|
0.02998249 -0.21060144 -0.00234022
|
|
-0.00360888 -0.00234022 -0.08844616
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.18325000000000E+01 -0.22430000000000E+00 -0.10000000000000E-03
|
|
H -0.22430000000000E+00 0.18325000000000E+01 0.20000000000000E-03
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.23587276092010E-02 0.23508516785917E-02 0.27076970783783E-03
|
|
H -0.24259087468036E-02 0.60518133269686E-03 0.16277112387585E-03
|
|
H 0.60766904810162E-03 -0.24164259599375E-02 0.10009007393384E-03
|
|
|
|
|
|
|
|
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
|
|
100 0.000000523785580 0.0 0.00 -17.178416992216 -17.178416992216 -17.178416992216 -17.178416468431 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
|
|
restart file written in 0.116 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.44687 0.44687 (AU)
|
|
ekin : 11.30009 11.30009 (AU)
|
|
epot : -28.24112 -28.24112 (AU)
|
|
total energy : -14.77337 -14.77337 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -14.77337 -14.77337 (AU)
|
|
econs : -14.77337 -14.77337 (AU)
|
|
pressure : 7.21895 7.21895 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.95s CPU 0.44s WALL ( 1 calls)
|
|
main_loop : 43.79s CPU 23.93s WALL ( 100 calls)
|
|
cpr_total : 43.83s CPU 24.14s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 43.83s CPU 24.14s WALL ( 100 calls)
|
|
move_electro : 42.69s CPU 23.59s WALL ( 100 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 6.38s CPU 3.99s WALL ( 101 calls)
|
|
vofrho : 32.05s CPU 16.94s WALL ( 101 calls)
|
|
dforce : 4.23s CPU 2.79s WALL ( 202 calls)
|
|
calphi : 0.05s CPU 0.01s WALL ( 101 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 101 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.02s CPU 0.01s WALL ( 101 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 101 calls)
|
|
rhoset : 0.14s CPU 0.03s WALL ( 101 calls)
|
|
sigset : 0.13s CPU 0.03s WALL ( 101 calls)
|
|
tauset : 0.13s CPU 0.03s WALL ( 101 calls)
|
|
ortho : 0.43s CPU 0.11s WALL ( 101 calls)
|
|
updatc : 0.09s CPU 0.02s WALL ( 101 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.02s CPU 0.00s WALL ( 101 calls)
|
|
nlfq : 0.16s CPU 0.04s WALL ( 101 calls)
|
|
nlsm1 : 0.04s CPU 0.01s WALL ( 102 calls)
|
|
nlsm2 : 0.15s CPU 0.04s WALL ( 101 calls)
|
|
fft : 9.34s CPU 7.21s WALL ( 808 calls)
|
|
ffts : 2.68s CPU 1.82s WALL ( 202 calls)
|
|
fftw : 4.42s CPU 3.39s WALL ( 606 calls)
|
|
betagx : 0.16s CPU 0.04s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.40s CPU 0.10s WALL ( 1 calls)
|
|
init_dim : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
from_scratch : 0.51s CPU 0.29s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.04s CPU 0.01s WALL ( 102 calls)
|
|
|
|
|
|
|
|
CP : 44.78s CPU 24.60s WALL
|
|
|
|
|
|
This run was terminated on: 23:31:54 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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