mirror of https://gitlab.com/QEF/q-e.git
488 lines
31 KiB
Plaintext
488 lines
31 KiB
Plaintext
RUNNING ,mpirun -np 4 /u/r/rbertoss/q-e/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input h2o-mt-blyp-6.in
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Program CP v.6.8 starts on 21Jul2021 at 17:25:31
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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736 MiB available memory on the printing compute node when the environment starts
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Reading input from h2o-mt-blyp-6.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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/u/r/rbertoss/q-e/test-suite/..//pseudo/O.blyp-mt.UPF
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file type is xml
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Reading pseudopotential for specie # 2 from file :
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/u/r/rbertoss/q-e/test-suite/..//pseudo/H.blyp-vbc.UPF
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file type is xml
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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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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Electron dynamics with newton equations
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Electron dynamics : the temperature is not controlled
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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
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( 1 3 1 3 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 6 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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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 will be re-read from restart file
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NOT all atoms are allowed to move
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indx ..x.. ..y.. ..z..
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1 F F F
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Ionic temperature is not controlled
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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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Cell parameters will be re-read from restart file
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 917 917 227 41757 41757 5201
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Max 920 920 230 41764 41764 5206
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Sum 3673 3673 917 167037 167037 20815
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Using Slab Decomposition
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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 18 1 1 4
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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 ) = 93312
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Number of x-y planes for each processors:
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| 72, 18 | 72, 18 | 72, 18 | 72, 18 |
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Using Slab Decomposition
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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 18 1 1 4
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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 ) = 93312
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Number of x-y planes for each processors:
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| 72, 18 | 72, 18 | 72, 18 | 72, 18 |
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Using Slab Decomposition
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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 20879 20882 20879.75
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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83519 20879 20882 20879.75
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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10408 2601 2603 2602.00
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System geometry initialization
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------------------------------
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cell parameters read from restart file
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ibrav = 14 cell parameters
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cell at current step : h(t)
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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cell at previous step : h(t-dt)
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00000 with 1 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 1* 1 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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0.2253
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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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formf: eself= 18.94976
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formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
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formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
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formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
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formf: vps(g=0)= -0.0058122 rhops(g=0)= -0.0029134
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formf: vps(g=0)= -0.0058122 rhops(g=0)= -0.0029134
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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)= -0.0011639 rhops(g=0)= -0.0005539
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formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
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formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
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formf: vps(g=0)= -0.0010912 rhops(g=0)= -0.0004856
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formf: vps(g=0)= -0.0010912 rhops(g=0)= -0.0004856
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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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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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532 0.000343734382993 0.0 215.63 -17.177210962872 -17.177210962872 -17.175017876606 -17.174674142223 0.0000 0.0000 0.0000 0.0000
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533 0.000341406552930 0.0 195.74 -17.177011212093 -17.177011212093 -17.175015564231 -17.174674157678 0.0000 0.0000 0.0000 0.0000
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534 0.000333683466836 0.0 175.75 -17.176804583362 -17.176804583362 -17.175007866277 -17.174674182810 0.0000 0.0000 0.0000 0.0000
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535 0.000318127702679 0.0 156.24 -17.176594577630 -17.176594577630 -17.174992294764 -17.174674167061 0.0000 0.0000 0.0000 0.0000
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536 0.000293795785197 0.0 137.65 -17.176384510479 -17.176384510479 -17.174967809723 -17.174674013938 0.0000 0.0000 0.0000 0.0000
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537 0.000261642070384 0.0 120.28 -17.176178150229 -17.176178150229 -17.174935409580 -17.174673767509 0.0000 0.0000 0.0000 0.0000
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538 0.000224375215185 0.0 104.25 -17.175979680873 -17.175979680873 -17.174897796774 -17.174673421559 0.0000 0.0000 0.0000 0.0000
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539 0.000185760947852 0.0 89.63 -17.175793655789 -17.175793655789 -17.174858881801 -17.174673120854 0.0000 0.0000 0.0000 0.0000
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540 0.000149610445289 0.0 76.46 -17.175624260840 -17.175624260840 -17.174822548574 -17.174672938128 0.0000 0.0000 0.0000 0.0000
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541 0.000118828382612 0.0 64.78 -17.175474800262 -17.175474800262 -17.174791688132 -17.174672859750 0.0000 0.0000 0.0000 0.0000
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542 0.000094859200249 0.0 54.67 -17.175347611068 -17.175347611068 -17.174767780598 -17.174672921397 0.0000 0.0000 0.0000 0.0000
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543 0.000077679136005 0.0 46.29 -17.175244047469 -17.175244047469 -17.174750717537 -17.174673038401 0.0000 0.0000 0.0000 0.0000
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544 0.000066242479939 0.0 39.84 -17.175164977407 -17.175164977407 -17.174739330450 -17.174673087970 0.0000 0.0000 0.0000 0.0000
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545 0.000059127026869 0.0 35.57 -17.175111389996 -17.175111389996 -17.174732216096 -17.174673089069 0.0000 0.0000 0.0000 0.0000
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546 0.000055099877301 0.0 33.71 -17.175084406469 -17.175084406469 -17.174728108436 -17.174673008559 0.0000 0.0000 0.0000 0.0000
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547 0.000053429150395 0.0 34.46 -17.175085305637 -17.175085305637 -17.174726333683 -17.174672904533 0.0000 0.0000 0.0000 0.0000
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548 0.000053926331384 0.0 37.93 -17.175115044580 -17.175115044580 -17.174726735388 -17.174672809057 0.0000 0.0000 0.0000 0.0000
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549 0.000056824281300 0.0 44.12 -17.175173823877 -17.175173823877 -17.174729526400 -17.174672702119 0.0000 0.0000 0.0000 0.0000
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550 0.000062626257402 0.0 52.88 -17.175260977368 -17.175260977368 -17.174735279985 -17.174672653727 0.0000 0.0000 0.0000 0.0000
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551 0.000072009863976 0.0 63.98 -17.175374787318 -17.175374787318 -17.174744636471 -17.174672626607 0.0000 0.0000 0.0000 0.0000
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552 0.000085782542191 0.0 77.09 -17.175512852681 -17.175512852681 -17.174758378650 -17.174672596108 0.0000 0.0000 0.0000 0.0000
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553 0.000104819688181 0.0 91.83 -17.175672442635 -17.175672442635 -17.174777376468 -17.174672556780 0.0000 0.0000 0.0000 0.0000
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554 0.000129915739401 0.0 107.84 -17.175850731980 -17.175850731980 -17.174802390080 -17.174672474340 0.0000 0.0000 0.0000 0.0000
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555 0.000161527694298 0.0 124.80 -17.176045071522 -17.176045071522 -17.174833977055 -17.174672449361 0.0000 0.0000 0.0000 0.0000
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556 0.000199467064209 0.0 142.43 -17.176252674883 -17.176252674883 -17.174871956489 -17.174672489424 0.0000 0.0000 0.0000 0.0000
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557 0.000242649841384 0.0 160.55 -17.176470533488 -17.176470533488 -17.174915278140 -17.174672628298 0.0000 0.0000 0.0000 0.0000
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558 0.000289019668651 0.0 179.00 -17.176695132335 -17.176695132335 -17.174961867295 -17.174672847627 0.0000 0.0000 0.0000 0.0000
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559 0.000335720832723 0.0 197.66 -17.176922437893 -17.176922437893 -17.175008881792 -17.174673160960 0.0000 0.0000 0.0000 0.0000
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560 0.000379516326030 0.0 216.40 -17.177147882883 -17.177147882883 -17.175053048480 -17.174673532154 0.0000 0.0000 0.0000 0.0000
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561 0.000417362323391 0.0 235.05 -17.177366559323 -17.177366559323 -17.175091221803 -17.174673859480 0.0000 0.0000 0.0000 0.0000
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562 0.000446991601611 0.0 253.33 -17.177573580417 -17.177573580417 -17.175121055207 -17.174674063606 0.0000 0.0000 0.0000 0.0000
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563 0.000467343890391 0.0 270.90 -17.177764464803 -17.177764464803 -17.175141576121 -17.174674232230 0.0000 0.0000 0.0000 0.0000
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564 0.000478724037486 0.0 287.28 -17.177934917189 -17.177934917189 -17.175152990596 -17.174674266558 0.0000 0.0000 0.0000 0.0000
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565 0.000482643784326 0.0 301.95 -17.178081198094 -17.178081198094 -17.175156884992 -17.174674241208 0.0000 0.0000 0.0000 0.0000
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566 0.000481398916324 0.0 314.29 -17.178199797900 -17.178199797900 -17.175155544535 -17.174674145619 0.0000 0.0000 0.0000 0.0000
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567 0.000477512464038 0.0 323.74 -17.178287474753 -17.178287474753 -17.175151487206 -17.174673974742 0.0000 0.0000 0.0000 0.0000
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568 0.000473197405222 0.0 329.76 -17.178341415058 -17.178341415058 -17.175147043035 -17.174673845630 0.0000 0.0000 0.0000 0.0000
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569 0.000469966296783 0.0 331.95 -17.178359045239 -17.178359045239 -17.175143600757 -17.174673634460 0.0000 0.0000 0.0000 0.0000
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570 0.000468439177044 0.0 330.07 -17.178338720101 -17.178338720101 -17.175141844204 -17.174673405027 0.0000 0.0000 0.0000 0.0000
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571 0.000468333407283 0.0 324.09 -17.178279613653 -17.178279613653 -17.175141383241 -17.174673049834 0.0000 0.0000 0.0000 0.0000
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572 0.000468575304753 0.0 314.15 -17.178182221986 -17.178182221986 -17.175141230399 -17.174672655094 0.0000 0.0000 0.0000 0.0000
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573 0.000467478722895 0.0 300.59 -17.178048066647 -17.178048066647 -17.175139705539 -17.174672226817 0.0000 0.0000 0.0000 0.0000
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574 0.000462977720270 0.0 283.85 -17.177879571840 -17.177879571840 -17.175134690257 -17.174671712537 0.0000 0.0000 0.0000 0.0000
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575 0.000452923790128 0.0 264.50 -17.177680069217 -17.177680069217 -17.175124102926 -17.174671179136 0.0000 0.0000 0.0000 0.0000
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576 0.000435461642826 0.0 243.12 -17.177453457642 -17.177453457642 -17.175106028891 -17.174670567248 0.0000 0.0000 0.0000 0.0000
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577 0.000409449662998 0.0 220.30 -17.177204370277 -17.177204370277 -17.175079277376 -17.174669827713 0.0000 0.0000 0.0000 0.0000
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578 0.000374825383621 0.0 196.61 -17.176938352976 -17.176938352976 -17.175043816824 -17.174668991440 0.0000 0.0000 0.0000 0.0000
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579 0.000332788147755 0.0 172.59 -17.176661804380 -17.176661804380 -17.175000822750 -17.174668034602 0.0000 0.0000 0.0000 0.0000
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580 0.000285696687778 0.0 148.72 -17.176382050565 -17.176382050565 -17.174952729031 -17.174667032343 0.0000 0.0000 0.0000 0.0000
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581 0.000236670767845 0.0 125.49 -17.176106950664 -17.176106950664 -17.174902722931 -17.174666052164 0.0000 0.0000 0.0000 0.0000
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582 0.000189001048830 0.0 103.36 -17.175844457216 -17.175844457216 -17.174854165242 -17.174665164193 0.0000 0.0000 0.0000 0.0000
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583 0.000145551365832 0.0 82.81 -17.175602078369 -17.175602078369 -17.174809941482 -17.174664390116 0.0000 0.0000 0.0000 0.0000
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584 0.000108343163117 0.0 64.32 -17.175386581991 -17.175386581991 -17.174772133024 -17.174663789860 0.0000 0.0000 0.0000 0.0000
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585 0.000078433163593 0.0 48.35 -17.175203699297 -17.175203699297 -17.174741796072 -17.174663362908 0.0000 0.0000 0.0000 0.0000
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586 0.000056073520224 0.0 35.37 -17.175058073402 -17.175058073402 -17.174719100505 -17.174663026985 0.0000 0.0000 0.0000 0.0000
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587 0.000041036461607 0.0 25.79 -17.174953518681 -17.174953518681 -17.174703875834 -17.174662839372 0.0000 0.0000 0.0000 0.0000
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588 0.000032945406198 0.0 19.94 -17.174892794056 -17.174892794056 -17.174695726411 -17.174662781004 0.0000 0.0000 0.0000 0.0000
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589 0.000031488915597 0.0 18.02 -17.174877571611 -17.174877571611 -17.174694341161 -17.174662852245 0.0000 0.0000 0.0000 0.0000
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590 0.000036476908362 0.0 20.08 -17.174908215132 -17.174908215132 -17.174699551379 -17.174663074471 0.0000 0.0000 0.0000 0.0000
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591 0.000047783108531 0.0 26.05 -17.174983524216 -17.174983524216 -17.174711238207 -17.174663455098 0.0000 0.0000 0.0000 0.0000
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592 0.000065258102685 0.0 35.64 -17.175100635022 -17.175100635022 -17.174729244395 -17.174663986292 0.0000 0.0000 0.0000 0.0000
|
|
593 0.000088681563975 0.0 48.44 -17.175255155285 -17.175255155285 -17.174753356796 -17.174664675232 0.0000 0.0000 0.0000 0.0000
|
|
594 0.000117766990705 0.0 63.93 -17.175441276617 -17.175441276617 -17.174783119104 -17.174665352114 0.0000 0.0000 0.0000 0.0000
|
|
595 0.000152179519802 0.0 81.48 -17.175652586610 -17.175652586610 -17.174818238671 -17.174666059151 0.0000 0.0000 0.0000 0.0000
|
|
596 0.000191505596951 0.0 100.46 -17.175882155117 -17.175882155117 -17.174858220121 -17.174666714524 0.0000 0.0000 0.0000 0.0000
|
|
597 0.000235138971906 0.0 120.22 -17.176123114657 -17.176123114657 -17.174902510020 -17.174667371049 0.0000 0.0000 0.0000 0.0000
|
|
598 0.000282104014915 0.0 140.18 -17.176368623889 -17.176368623889 -17.174950100012 -17.174667995997 0.0000 0.0000 0.0000 0.0000
|
|
599 0.000330891927412 0.0 159.81 -17.176612083538 -17.176612083538 -17.174999500075 -17.174668608147 0.0000 0.0000 0.0000 0.0000
|
|
600 0.000379406869802 0.0 178.69 -17.176847145827 -17.176847145827 -17.175048642479 -17.174669235609 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.01s CPU 0.11s WALL ( 1 calls)
|
|
601 0.000425088138600 0.0 196.44 -17.177067792907 -17.177067792907 -17.175094986691 -17.174669898552 0.0000 0.0000 0.0000 0.0000
|
|
602 0.000465210299837 0.0 212.79 -17.177268399647 -17.177268399647 -17.175135713262 -17.174670502962 0.0000 0.0000 0.0000 0.0000
|
|
603 0.000497296070277 0.0 227.49 -17.177444088063 -17.177444088063 -17.175168270923 -17.174670974852 0.0000 0.0000 0.0000 0.0000
|
|
604 0.000519526051534 0.0 240.33 -17.177591037117 -17.177591037117 -17.175190890335 -17.174671364284 0.0000 0.0000 0.0000 0.0000
|
|
605 0.000531026936265 0.0 251.12 -17.177706330204 -17.177706330204 -17.175202598351 -17.174671571415 0.0000 0.0000 0.0000 0.0000
|
|
606 0.000531963444438 0.0 259.64 -17.177788329123 -17.177788329123 -17.175203682830 -17.174671719386 0.0000 0.0000 0.0000 0.0000
|
|
607 0.000523423345513 0.0 265.71 -17.177836241354 -17.177836241354 -17.175195252238 -17.174671828893 0.0000 0.0000 0.0000 0.0000
|
|
608 0.000507150245013 0.0 269.13 -17.177850063651 -17.177850063651 -17.175179070454 -17.174671920209 0.0000 0.0000 0.0000 0.0000
|
|
609 0.000485214885713 0.0 269.76 -17.177830413204 -17.177830413204 -17.175157196227 -17.174671981341 0.0000 0.0000 0.0000 0.0000
|
|
610 0.000459710386439 0.0 267.51 -17.177778547282 -17.177778547282 -17.175131764457 -17.174672054070 0.0000 0.0000 0.0000 0.0000
|
|
611 0.000432518446791 0.0 262.34 -17.177696220159 -17.177696220159 -17.175104606257 -17.174672087810 0.0000 0.0000 0.0000 0.0000
|
|
612 0.000405156230652 0.0 254.36 -17.177585890756 -17.177585890756 -17.175077272002 -17.174672115772 0.0000 0.0000 0.0000 0.0000
|
|
613 0.000378685929670 0.0 243.73 -17.177450533541 -17.177450533541 -17.175050752718 -17.174672066788 0.0000 0.0000 0.0000 0.0000
|
|
614 0.000353666651472 0.0 230.78 -17.177293816406 -17.177293816406 -17.175025689147 -17.174672022496 0.0000 0.0000 0.0000 0.0000
|
|
615 0.000330144587518 0.0 215.87 -17.177119684763 -17.177119684763 -17.175002110061 -17.174671965474 0.0000 0.0000 0.0000 0.0000
|
|
616 0.000307698604796 0.0 199.46 -17.176932325828 -17.176932325828 -17.174979652239 -17.174671953634 0.0000 0.0000 0.0000 0.0000
|
|
617 0.000285565226117 0.0 182.04 -17.176735815420 -17.176735815420 -17.174957523933 -17.174671958707 0.0000 0.0000 0.0000 0.0000
|
|
618 0.000262847868602 0.0 164.10 -17.176534100080 -17.176534100080 -17.174934814233 -17.174671966364 0.0000 0.0000 0.0000 0.0000
|
|
619 0.000238782125706 0.0 146.10 -17.176330972170 -17.176330972170 -17.174910756521 -17.174671974395 0.0000 0.0000 0.0000 0.0000
|
|
620 0.000212993581917 0.0 128.44 -17.176130131396 -17.176130131396 -17.174885000815 -17.174672007233 0.0000 0.0000 0.0000 0.0000
|
|
621 0.000185666253062 0.0 111.48 -17.175935104890 -17.175935104890 -17.174857645724 -17.174671979471 0.0000 0.0000 0.0000 0.0000
|
|
622 0.000157561568111 0.0 95.49 -17.175749511666 -17.175749511666 -17.174829513688 -17.174671952120 0.0000 0.0000 0.0000 0.0000
|
|
623 0.000129877306497 0.0 80.70 -17.175576795811 -17.175576795811 -17.174801808990 -17.174671931684 0.0000 0.0000 0.0000 0.0000
|
|
624 0.000103990427751 0.0 67.30 -17.175420195601 -17.175420195601 -17.174775953265 -17.174671962837 0.0000 0.0000 0.0000 0.0000
|
|
625 0.000081172554393 0.0 55.44 -17.175282525687 -17.175282525687 -17.174753209657 -17.174672037103 0.0000 0.0000 0.0000 0.0000
|
|
626 0.000062370621743 0.0 45.27 -17.175166145575 -17.175166145575 -17.174734503378 -17.174672132756 0.0000 0.0000 0.0000 0.0000
|
|
627 0.000048111385633 0.0 36.92 -17.175073004341 -17.175073004341 -17.174720358645 -17.174672247259 0.0000 0.0000 0.0000 0.0000
|
|
628 0.000038532380378 0.0 30.56 -17.175004661007 -17.175004661007 -17.174710873093 -17.174672340712 0.0000 0.0000 0.0000 0.0000
|
|
629 0.000033492968519 0.0 26.32 -17.174962469670 -17.174962469670 -17.174705928941 -17.174672435973 0.0000 0.0000 0.0000 0.0000
|
|
630 0.000032698507354 0.0 24.35 -17.174947492596 -17.174947492596 -17.174705201268 -17.174672502761 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 631
|
|
Pressure of Nuclei (GPa) 0.00286 631
|
|
Pressure Total (GPa) -0.77101 631
|
|
|
|
|
|
total energy = -17.17496054860 Hartree a.u.
|
|
kinetic energy = 12.43055 Hartree a.u.
|
|
electrostatic energy = -18.21120 Hartree a.u.
|
|
esr = 0.10843 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -9.20965 Hartree a.u.
|
|
n-l pseudopotential energy = 1.98332 Hartree a.u.
|
|
exchange-correlation energy = -4.16798 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-24.42 -12.25 -9.03 -6.87
|
|
|
|
|
|
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.): 0.000108
|
|
|
|
Total stress (GPa)
|
|
-0.51665769 0.12786628 0.02280555
|
|
0.12786628 -1.67709246 -0.05051963
|
|
0.02280555 -0.05051963 -0.11927711
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.18583582835038E+01 -0.18245626115725E+00 -0.12161447174482E+00
|
|
H -0.18182743317723E+00 0.19565314856453E+01 0.68724769917686E-01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.71782132116771E-04 -0.36797415041973E-03 -0.47852044680079E-04
|
|
H -0.33323622203872E-03 -0.14511137630097E-03 0.41785197858990E-04
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.88811792269619E-02 0.46470589252642E-01 0.78591618493055E-03
|
|
H -0.99158828467439E-02 -0.15084420844608E-03 0.60341494678375E-03
|
|
H 0.27988184475806E-02 -0.42248439352951E-01 -0.13894583521631E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 3.14E+00 1.0800E-04
|
|
2 2.32E+01 1.7698E-02
|
|
631 0.000035787354756 0.0 24.78 -17.174960548595 -17.174960548595 -17.174708354560 -17.174672567205 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.02s CPU 0.21s WALL ( 2 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.06726 0.00026 (AU)
|
|
ekin : 12.35521 12.56054 (AU)
|
|
epot : -31.19303 -31.70253 (AU)
|
|
total energy : -16.83365 -17.17642 (AU)
|
|
temperature : 128.51368 151.08475 (K )
|
|
enthalpy : -16.80643 -17.17642 (AU)
|
|
econs : -16.83237 -17.17493 (AU)
|
|
pressure : 0.79191 -0.20575 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.45s CPU 0.48s WALL ( 1 calls)
|
|
main_loop : 13.65s CPU 14.40s WALL ( 100 calls)
|
|
cpr_total : 13.67s CPU 14.61s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 13.67s CPU 14.61s WALL ( 100 calls)
|
|
move_electro : 13.43s CPU 14.15s WALL ( 100 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.29s CPU 2.34s WALL ( 100 calls)
|
|
vofrho : 10.15s CPU 10.80s WALL ( 100 calls)
|
|
dforce : 0.90s CPU 0.92s WALL ( 200 calls)
|
|
calphi : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
rhoset : 0.01s CPU 0.02s WALL ( 100 calls)
|
|
sigset : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
ortho : 0.04s CPU 0.04s WALL ( 100 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.01s WALL ( 201 calls)
|
|
nlfq : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
nlsm1 : 0.00s CPU 0.00s WALL ( 101 calls)
|
|
nlsm2 : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
fft : 3.07s CPU 3.32s WALL ( 802 calls)
|
|
ffts : 0.74s CPU 0.77s WALL ( 200 calls)
|
|
fftw : 1.10s CPU 1.12s WALL ( 600 calls)
|
|
betagx : 0.12s CPU 0.12s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.38s CPU 0.38s WALL ( 1 calls)
|
|
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
newnlinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.08s CPU 0.08s WALL ( 101 calls)
|
|
calbec : 0.00s CPU 0.01s WALL ( 101 calls)
|
|
exch_corr : 7.45s CPU 7.91s WALL ( 100 calls)
|
|
|
|
|
|
CP : 14.13s CPU 15.12s WALL
|
|
|
|
|
|
This run was terminated on: 17:25:46 21Jul2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|