mirror of https://gitlab.com/QEF/q-e.git
653 lines
56 KiB
Plaintext
653 lines
56 KiB
Plaintext
RUNNING , /scratch/rbertoss/q-e/test-suite/..//bin/cp.x -input h2o-mt-blyp-3_change_dt.in
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Program CP v.7.2 starts on 7Jun2023 at 16: 7:29
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Git branch: CP-auto-dt-change
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Last git commit: f2317a85f4c7b5ead7806239024f673d36ef27d7
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Last git commit date: Wed Jun 7 12:36:41 2023 +0200
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Last git commit subject: change of timestep is performed automatically when
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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 & OpenMP), running on 1 processor cores
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Number of MPI processes: 1
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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29049 MiB available memory on the printing compute node when the environment starts
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Reading input from h2o-mt-blyp-3_change_dt.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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/scratch/rbertoss/q-e/test-suite/..//pseudo/O.blyp-mt.UPF
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file format is UPF v.2
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Reading pseudopotential for specie # 2 from file :
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/scratch/rbertoss/q-e/test-suite/..//pseudo/H.blyp-vbc.UPF
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file format is UPF v.2
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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 = 250
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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 = 52
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MD Simulation time step = 4.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 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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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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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 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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| 72, 72 |
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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 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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| 72, 72 |
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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 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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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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xml file says that dt = 5.0000000000000000
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NOTE: the new behavior is to automatically perform a change of timestep when the old
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timestep written in the xml file is different from the input one
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!! RESCALING IONS AND ELECTRONS VELOCITIES
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old dt = 5.0000000000000000
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new dt = 4.0000000000000000
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tausm & xnhpm were rescaled
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Electron velocities rescaled with tolp
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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: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
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formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
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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: 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: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
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formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
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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: 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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331 0.000223926305972 0.0 111.59 -17.175855045248 -17.175855045248 -17.174768049417 -17.174544123111 0.0000 0.0000 0.0000 0.0000
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332 0.000186547587011 0.0 94.51 -17.175648507420 -17.175648507420 -17.174730176566 -17.174543628979 0.0000 0.0000 0.0000 0.0000
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333 0.000152001465632 0.0 78.37 -17.175454571204 -17.175454571204 -17.174695180124 -17.174543178659 0.0000 0.0000 0.0000 0.0000
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334 0.000120973487548 0.0 63.48 -17.175277043187 -17.175277043187 -17.174663755515 -17.174542782028 0.0000 0.0000 0.0000 0.0000
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335 0.000093970888211 0.0 50.14 -17.175119424462 -17.175119424462 -17.174636384277 -17.174542413389 0.0000 0.0000 0.0000 0.0000
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336 0.000071390086045 0.0 38.64 -17.174985025791 -17.174985025791 -17.174613533760 -17.174542143674 0.0000 0.0000 0.0000 0.0000
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337 0.000053577121846 0.0 29.23 -17.174876668934 -17.174876668934 -17.174595453960 -17.174541876838 0.0000 0.0000 0.0000 0.0000
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338 0.000040856448582 0.0 22.15 -17.174796956862 -17.174796956862 -17.174582546511 -17.174541690063 0.0000 0.0000 0.0000 0.0000
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339 0.000033518133519 0.0 17.57 -17.174747926490 -17.174747926490 -17.174575110533 -17.174541592400 0.0000 0.0000 0.0000 0.0000
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340 0.000031771673144 0.0 15.61 -17.174731003969 -17.174731003969 -17.174573376516 -17.174541604843 0.0000 0.0000 0.0000 0.0000
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341 0.000035688764130 0.0 16.33 -17.174746793834 -17.174746793834 -17.174577352051 -17.174541663287 0.0000 0.0000 0.0000 0.0000
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342 0.000045161802849 0.0 19.75 -17.174795214198 -17.174795214198 -17.174586986470 -17.174541824667 0.0000 0.0000 0.0000 0.0000
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343 0.000059898536222 0.0 25.79 -17.174875278485 -17.174875278485 -17.174601952798 -17.174542054262 0.0000 0.0000 0.0000 0.0000
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344 0.000079457607810 0.0 34.34 -17.174985251899 -17.174985251899 -17.174621776188 -17.174542318580 0.0000 0.0000 0.0000 0.0000
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345 0.000103312671656 0.0 45.21 -17.175122788630 -17.175122788630 -17.174645918515 -17.174542605844 0.0000 0.0000 0.0000 0.0000
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346 0.000130919936449 0.0 58.18 -17.175285058917 -17.175285058917 -17.174673833897 -17.174542913961 0.0000 0.0000 0.0000 0.0000
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347 0.000161762134683 0.0 72.99 -17.175468856046 -17.175468856046 -17.174704991734 -17.174543229599 0.0000 0.0000 0.0000 0.0000
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348 0.000195352433982 0.0 89.34 -17.175670701054 -17.175670701054 -17.174738891605 -17.174543539171 0.0000 0.0000 0.0000 0.0000
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349 0.000231198495684 0.0 106.91 -17.175886916116 -17.175886916116 -17.174775046726 -17.174543848230 0.0000 0.0000 0.0000 0.0000
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350 0.000268744364775 0.0 125.37 -17.176113606804 -17.176113606804 -17.174812880587 -17.174544136222 0.0000 0.0000 0.0000 0.0000
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351 0.000307320097587 0.0 144.39 -17.176346785703 -17.176346785703 -17.174851772199 -17.174544452102 0.0000 0.0000 0.0000 0.0000
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352 0.000346125553817 0.0 163.63 -17.176582295634 -17.176582295634 -17.174890909749 -17.174544784195 0.0000 0.0000 0.0000 0.0000
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353 0.000384261762574 0.0 182.78 -17.176815896919 -17.176815896919 -17.174929317520 -17.174545055758 0.0000 0.0000 0.0000 0.0000
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354 0.000420805797941 0.0 201.51 -17.177043630132 -17.177043630132 -17.174966167146 -17.174545361348 0.0000 0.0000 0.0000 0.0000
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355 0.000454905532826 0.0 219.53 -17.177261635708 -17.177261635708 -17.175000553779 -17.174545648246 0.0000 0.0000 0.0000 0.0000
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356 0.000485862971264 0.0 236.58 -17.177466456277 -17.177466456277 -17.175031761987 -17.174545899015 0.0000 0.0000 0.0000 0.0000
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357 0.000513180893000 0.0 252.40 -17.177655145424 -17.177655145424 -17.175059344051 -17.174546163158 0.0000 0.0000 0.0000 0.0000
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358 0.000536559183196 0.0 266.77 -17.177825176522 -17.177825176522 -17.175083003407 -17.174546444224 0.0000 0.0000 0.0000 0.0000
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359 0.000555846726679 0.0 279.50 -17.177974456270 -17.177974456270 -17.175102587105 -17.174546740378 0.0000 0.0000 0.0000 0.0000
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360 0.000570974422138 0.0 290.42 -17.178101279529 -17.178101279529 -17.175118023373 -17.174547048951 0.0000 0.0000 0.0000 0.0000
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361 0.000581896711321 0.0 299.41 -17.178204312181 -17.178204312181 -17.175129290773 -17.174547394062 0.0000 0.0000 0.0000 0.0000
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362 0.000588561797552 0.0 306.37 -17.178282509247 -17.178282509247 -17.175136326282 -17.174547764485 0.0000 0.0000 0.0000 0.0000
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363 0.000590919821557 0.0 311.23 -17.178335085124 -17.178335085124 -17.175138989490 -17.174548069668 0.0000 0.0000 0.0000 0.0000
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364 0.000588962620615 0.0 313.96 -17.178361811804 -17.178361811804 -17.175137359306 -17.174548396686 0.0000 0.0000 0.0000 0.0000
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365 0.000582772478386 0.0 314.57 -17.178362757767 -17.178362757767 -17.175131476592 -17.174548704114 0.0000 0.0000 0.0000 0.0000
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366 0.000572557326190 0.0 313.08 -17.178338426837 -17.178338426837 -17.175121492590 -17.174548935264 0.0000 0.0000 0.0000 0.0000
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367 0.000558657014316 0.0 309.56 -17.178289914692 -17.178289914692 -17.175107841327 -17.174549184313 0.0000 0.0000 0.0000 0.0000
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368 0.000541517103269 0.0 304.12 -17.178218592642 -17.178218592642 -17.175090945708 -17.174549428604 0.0000 0.0000 0.0000 0.0000
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369 0.000521639018997 0.0 296.86 -17.178126083119 -17.178126083119 -17.175071221347 -17.174549582328 0.0000 0.0000 0.0000 0.0000
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370 0.000499524976213 0.0 287.94 -17.178014420527 -17.178014420527 -17.175049270956 -17.174549745980 0.0000 0.0000 0.0000 0.0000
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371 0.000475635892603 0.0 277.52 -17.177885672694 -17.177885672694 -17.175025543110 -17.174549907217 0.0000 0.0000 0.0000 0.0000
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372 0.000450369084035 0.0 265.76 -17.177741962052 -17.177741962052 -17.175000392740 -17.174550023656 0.0000 0.0000 0.0000 0.0000
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373 0.000424060627795 0.0 252.87 -17.177585545139 -17.177585545139 -17.174974199952 -17.174550139324 0.0000 0.0000 0.0000 0.0000
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374 0.000397004601470 0.0 239.03 -17.177418664305 -17.177418664305 -17.174947259070 -17.174550254469 0.0000 0.0000 0.0000 0.0000
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375 0.000369476070862 0.0 224.45 -17.177243524307 -17.177243524307 -17.174919788893 -17.174550312822 0.0000 0.0000 0.0000 0.0000
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376 0.000341748378390 0.0 209.31 -17.177062424833 -17.177062424833 -17.174892094038 -17.174550345659 0.0000 0.0000 0.0000 0.0000
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377 0.000314098833557 0.0 193.83 -17.176877591110 -17.176877591110 -17.174864418959 -17.174550320126 0.0000 0.0000 0.0000 0.0000
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378 0.000286805674361 0.0 178.20 -17.176691301201 -17.176691301201 -17.174837093305 -17.174550287630 0.0000 0.0000 0.0000 0.0000
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379 0.000260140133734 0.0 162.59 -17.176505686588 -17.176505686588 -17.174810345921 -17.174550205787 0.0000 0.0000 0.0000 0.0000
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380 0.000234358638734 0.0 147.21 -17.176322893834 -17.176322893834 -17.174784476445 -17.174550117806 0.0000 0.0000 0.0000 0.0000
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381 0.000209698321553 0.0 132.22 -17.176144884088 -17.176144884088 -17.174759662650 -17.174549964329 0.0000 0.0000 0.0000 0.0000
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382 0.000186374086645 0.0 117.79 -17.175973669565 -17.175973669565 -17.174736204145 -17.174549830059 0.0000 0.0000 0.0000 0.0000
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383 0.000164574957419 0.0 104.10 -17.175811032022 -17.175811032022 -17.174714248704 -17.174549673746 0.0000 0.0000 0.0000 0.0000
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384 0.000144458155761 0.0 91.28 -17.175658721145 -17.175658721145 -17.174694000160 -17.174549542004 0.0000 0.0000 0.0000 0.0000
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385 0.000126142486292 0.0 79.49 -17.175518233914 -17.175518233914 -17.174675509474 -17.174549366988 0.0000 0.0000 0.0000 0.0000
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386 0.000109705090372 0.0 68.85 -17.175391050263 -17.175391050263 -17.174658924380 -17.174549219289 0.0000 0.0000 0.0000 0.0000
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387 0.000095186401341 0.0 59.49 -17.175278354339 -17.175278354339 -17.174644226489 -17.174549040088 0.0000 0.0000 0.0000 0.0000
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writing restart file (with schema): ./h2o_52.save/
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restart : 0.01s CPU 0.01s WALL ( 1 calls)
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|
|
writing restart file (with schema): ./h2o_52.save/
|
|
restart : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
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|
|
506 0.000145823737876 0.0 92.33 -17.175667718067 -17.175667718067 -17.174695731050 -17.174549907312 0.0000 0.0000 0.0000 0.0000
|
|
507 0.000170187431175 0.0 104.30 -17.175814891508 -17.175814891508 -17.174720158266 -17.174549970835 0.0000 0.0000 0.0000 0.0000
|
|
508 0.000196242135588 0.0 117.16 -17.175972329843 -17.175972329843 -17.174746311295 -17.174550069159 0.0000 0.0000 0.0000 0.0000
|
|
509 0.000223274235626 0.0 130.79 -17.176138166130 -17.176138166130 -17.174773456044 -17.174550181809 0.0000 0.0000 0.0000 0.0000
|
|
510 0.000250645337987 0.0 145.06 -17.176310383504 -17.176310383504 -17.174800860970 -17.174550215632 0.0000 0.0000 0.0000 0.0000
|
|
511 0.000277860988075 0.0 159.83 -17.176487135285 -17.176487135285 -17.174828157869 -17.174550296881 0.0000 0.0000 0.0000 0.0000
|
|
512 0.000304605527588 0.0 174.93 -17.176666311835 -17.176666311835 -17.174854935067 -17.174550329539 0.0000 0.0000 0.0000 0.0000
|
|
513 0.000330738204411 0.0 190.16 -17.176845858314 -17.176845858314 -17.174881061722 -17.174550323517 0.0000 0.0000 0.0000 0.0000
|
|
514 0.000356255335138 0.0 205.31 -17.177023683534 -17.177023683534 -17.174906580395 -17.174550325060 0.0000 0.0000 0.0000 0.0000
|
|
515 0.000381233071749 0.0 220.16 -17.177197489403 -17.177197489403 -17.174931497108 -17.174550264037 0.0000 0.0000 0.0000 0.0000
|
|
516 0.000405760572874 0.0 234.45 -17.177365007574 -17.177365007574 -17.174955958145 -17.174550197572 0.0000 0.0000 0.0000 0.0000
|
|
517 0.000429877973620 0.0 247.95 -17.177523836854 -17.177523836854 -17.174980012399 -17.174550134425 0.0000 0.0000 0.0000 0.0000
|
|
518 0.000453534336267 0.0 260.41 -17.177671439094 -17.177671439094 -17.175003524133 -17.174549989796 0.0000 0.0000 0.0000 0.0000
|
|
519 0.000476565844042 0.0 271.60 -17.177805499729 -17.177805499729 -17.175026450364 -17.174549884520 0.0000 0.0000 0.0000 0.0000
|
|
520 0.000498695633376 0.0 281.32 -17.177923570567 -17.177923570567 -17.175048408283 -17.174549712649 0.0000 0.0000 0.0000 0.0000
|
|
521 0.000519547456509 0.0 289.38 -17.178023591566 -17.178023591566 -17.175069135898 -17.174549588442 0.0000 0.0000 0.0000 0.0000
|
|
522 0.000538665552713 0.0 295.63 -17.178103518946 -17.178103518946 -17.175088077472 -17.174549411919 0.0000 0.0000 0.0000 0.0000
|
|
523 0.000555533334487 0.0 299.95 -17.178161726940 -17.178161726940 -17.175104762567 -17.174549229232 0.0000 0.0000 0.0000 0.0000
|
|
524 0.000569588433062 0.0 302.27 -17.178196809889 -17.178196809889 -17.175118604194 -17.174549015761 0.0000 0.0000 0.0000 0.0000
|
|
525 0.000580237274216 0.0 302.52 -17.178207766219 -17.178207766219 -17.175129094056 -17.174548856782 0.0000 0.0000 0.0000 0.0000
|
|
526 0.000586875201365 0.0 300.69 -17.178193719772 -17.178193719772 -17.175135545206 -17.174548670005 0.0000 0.0000 0.0000 0.0000
|
|
527 0.000588918753908 0.0 296.78 -17.178154161229 -17.178154161229 -17.175137359106 -17.174548440352 0.0000 0.0000 0.0000 0.0000
|
|
528 0.000585850022652 0.0 290.83 -17.178089022781 -17.178089022781 -17.175134124618 -17.174548274596 0.0000 0.0000 0.0000 0.0000
|
|
529 0.000577274192689 0.0 282.89 -17.177998355207 -17.177998355207 -17.175125313613 -17.174548039420 0.0000 0.0000 0.0000 0.0000
|
|
530 0.000562978257273 0.0 273.05 -17.177882859939 -17.177882859939 -17.175110822752 -17.174547844495 0.0000 0.0000 0.0000 0.0000
|
|
531 0.000542979020135 0.0 261.40 -17.177743485313 -17.177743485313 -17.175090569520 -17.174547590500 0.0000 0.0000 0.0000 0.0000
|
|
532 0.000517549626719 0.0 248.06 -17.177581791280 -17.177581791280 -17.175064847435 -17.174547297808 0.0000 0.0000 0.0000 0.0000
|
|
533 0.000487216794457 0.0 233.20 -17.177399826861 -17.177399826861 -17.175034187108 -17.174546970314 0.0000 0.0000 0.0000 0.0000
|
|
534 0.000452729352973 0.0 216.98 -17.177200150124 -17.177200150124 -17.174999356577 -17.174546627224 0.0000 0.0000 0.0000 0.0000
|
|
535 0.000415002668699 0.0 199.61 -17.176985779576 -17.176985779576 -17.174961294340 -17.174546291672 0.0000 0.0000 0.0000 0.0000
|
|
536 0.000375050099827 0.0 181.34 -17.176760064808 -17.176760064808 -17.174920967893 -17.174545917794 0.0000 0.0000 0.0000 0.0000
|
|
537 0.000333911733925 0.0 162.42 -17.176526819205 -17.176526819205 -17.174879505419 -17.174545593685 0.0000 0.0000 0.0000 0.0000
|
|
538 0.000292591878231 0.0 143.15 -17.176289950565 -17.176289950565 -17.174837840714 -17.174545248836 0.0000 0.0000 0.0000 0.0000
|
|
539 0.000252013250765 0.0 123.85 -17.176053612800 -17.176053612800 -17.174796897730 -17.174544884479 0.0000 0.0000 0.0000 0.0000
|
|
540 0.000212989346789 0.0 104.86 -17.175822076318 -17.175822076318 -17.174757513995 -17.174544524649 0.0000 0.0000 0.0000 0.0000
|
|
541 0.000176216375893 0.0 86.55 -17.175599604989 -17.175599604989 -17.174720390795 -17.174544174419 0.0000 0.0000 0.0000 0.0000
|
|
542 0.000142282015814 0.0 69.26 -17.175390384849 -17.175390384849 -17.174686113159 -17.174543831144 0.0000 0.0000 0.0000 0.0000
|
|
543 0.000111684512617 0.0 53.35 -17.175198453811 -17.175198453811 -17.174655185021 -17.174543500509 0.0000 0.0000 0.0000 0.0000
|
|
544 0.000084854468697 0.0 39.15 -17.175027602949 -17.175027602949 -17.174628044506 -17.174543190037 0.0000 0.0000 0.0000 0.0000
|
|
545 0.000062172525180 0.0 26.98 -17.174881270615 -17.174881270615 -17.174605073827 -17.174542901301 0.0000 0.0000 0.0000 0.0000
|
|
546 0.000043976457072 0.0 17.08 -17.174762447197 -17.174762447197 -17.174586614245 -17.174542637788 0.0000 0.0000 0.0000 0.0000
|
|
547 0.000030557235027 0.0 9.69 -17.174673588243 -17.174673588243 -17.174572976568 -17.174542419333 0.0000 0.0000 0.0000 0.0000
|
|
548 0.000022146105249 0.0 4.95 -17.174616475531 -17.174616475531 -17.174564380318 -17.174542234212 0.0000 0.0000 0.0000 0.0000
|
|
549 0.000018897501063 0.0 2.95 -17.174592235686 -17.174592235686 -17.174561026122 -17.174542128620 0.0000 0.0000 0.0000 0.0000
|
|
550 0.000020877959904 0.0 3.73 -17.174601158974 -17.174601158974 -17.174562940738 -17.174542062778 0.0000 0.0000 0.0000 0.0000
|
|
551 0.000028065911239 0.0 7.24 -17.174642808775 -17.174642808775 -17.174570084059 -17.174542018148 0.0000 0.0000 0.0000 0.0000
|
|
552 0.000040362399166 0.0 13.38 -17.174716102335 -17.174716102335 -17.174582399713 -17.174542037314 0.0000 0.0000 0.0000 0.0000
|
|
553 0.000057606924914 0.0 22.00 -17.174819278064 -17.174819278064 -17.174599727445 -17.174542120520 0.0000 0.0000 0.0000 0.0000
|
|
554 0.000079587829944 0.0 32.87 -17.174949970726 -17.174949970726 -17.174621803253 -17.174542215423 0.0000 0.0000 0.0000 0.0000
|
|
555 0.000106035850802 0.0 45.76 -17.175105463268 -17.175105463268 -17.174648421814 -17.174542385963 0.0000 0.0000 0.0000 0.0000
|
|
556 0.000136596684170 0.0 60.37 -17.175282538316 -17.175282538316 -17.174679190709 -17.174542594025 0.0000 0.0000 0.0000 0.0000
|
|
557 0.000170788123615 0.0 76.40 -17.175477696079 -17.175477696079 -17.174713649817 -17.174542861693 0.0000 0.0000 0.0000 0.0000
|
|
558 0.000207954637007 0.0 93.55 -17.175687100198 -17.175687100198 -17.174751123564 -17.174543168927 0.0000 0.0000 0.0000 0.0000
|
|
559 0.000247240612956 0.0 111.48 -17.175906701625 -17.175906701625 -17.174790761375 -17.174543520762 0.0000 0.0000 0.0000 0.0000
|
|
560 0.000287599906331 0.0 129.88 -17.176132284165 -17.176132284165 -17.174831513744 -17.174543913838 0.0000 0.0000 0.0000 0.0000
|
|
561 0.000327848462452 0.0 148.45 -17.176359543441 -17.176359543441 -17.174872157836 -17.174544309374 0.0000 0.0000 0.0000 0.0000
|
|
562 0.000366754992806 0.0 166.89 -17.176584323383 -17.176584323383 -17.174911496885 -17.174544741892 0.0000 0.0000 0.0000 0.0000
|
|
563 0.000403150237916 0.0 184.92 -17.176802611050 -17.176802611050 -17.174948332572 -17.174545182334 0.0000 0.0000 0.0000 0.0000
|
|
564 0.000436027677049 0.0 202.27 -17.177010708265 -17.177010708265 -17.174981625584 -17.174545597907 0.0000 0.0000 0.0000 0.0000
|
|
565 0.000464614914743 0.0 218.70 -17.177205399378 -17.177205399378 -17.175010659221 -17.174546044306 0.0000 0.0000 0.0000 0.0000
|
|
566 0.000488402178222 0.0 233.97 -17.177383802687 -17.177383802687 -17.175034888547 -17.174546486368 0.0000 0.0000 0.0000 0.0000
|
|
567 0.000507131353229 0.0 247.88 -17.177543467723 -17.177543467723 -17.175054032418 -17.174546901065 0.0000 0.0000 0.0000 0.0000
|
|
568 0.000520760282379 0.0 260.21 -17.177682439934 -17.177682439934 -17.175068125953 -17.174547365671 0.0000 0.0000 0.0000 0.0000
|
|
569 0.000529420413735 0.0 270.79 -17.177799013278 -17.177799013278 -17.175077251422 -17.174547831008 0.0000 0.0000 0.0000 0.0000
|
|
570 0.000533385194857 0.0 279.47 -17.177891892818 -17.177891892818 -17.175081669093 -17.174548283899 0.0000 0.0000 0.0000 0.0000
|
|
571 0.000533050675997 0.0 286.12 -17.177960150204 -17.177960150204 -17.175081732472 -17.174548681796 0.0000 0.0000 0.0000 0.0000
|
|
572 0.000528924501983 0.0 290.64 -17.178003368095 -17.178003368095 -17.175077987518 -17.174549063016 0.0000 0.0000 0.0000 0.0000
|
|
573 0.000521607964062 0.0 292.97 -17.178021500767 -17.178021500767 -17.175070988242 -17.174549380278 0.0000 0.0000 0.0000 0.0000
|
|
574 0.000511756434756 0.0 293.10 -17.178014988911 -17.178014988911 -17.175061372678 -17.174549616244 0.0000 0.0000 0.0000 0.0000
|
|
575 0.000500018383834 0.0 291.05 -17.177984822402 -17.177984822402 -17.175049899127 -17.174549880743 0.0000 0.0000 0.0000 0.0000
|
|
576 0.000486958089102 0.0 286.89 -17.177932189410 -17.177932189410 -17.175037086243 -17.174550128154 0.0000 0.0000 0.0000 0.0000
|
|
577 0.000472980336832 0.0 280.72 -17.177858520980 -17.177858520980 -17.175023269644 -17.174550289307 0.0000 0.0000 0.0000 0.0000
|
|
578 0.000458283488128 0.0 272.70 -17.177765658625 -17.177765658625 -17.175008803833 -17.174550520345 0.0000 0.0000 0.0000 0.0000
|
|
579 0.000442852534435 0.0 263.02 -17.177655271171 -17.177655271171 -17.174993534231 -17.174550681696 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 580
|
|
Pressure of Nuclei (GPa) 0.02896 580
|
|
Pressure Total (GPa) -0.32622 580
|
|
|
|
|
|
total energy = -17.17752929736 Hartree a.u.
|
|
kinetic energy = 12.55678 Hartree a.u.
|
|
electrostatic energy = -18.19445 Hartree a.u.
|
|
esr = 0.13379 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -9.30135 Hartree a.u.
|
|
n-l pseudopotential energy = 1.95564 Hartree a.u.
|
|
exchange-correlation energy = -4.19415 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-24.60 -12.81 -8.76 -6.89
|
|
|
|
Allocated memory (kb) = 128080
|
|
|
|
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.): 0.000028
|
|
|
|
Total stress (GPa)
|
|
-0.13401787 0.30209073 0.00787650
|
|
0.30209073 -0.72654464 -0.03152090
|
|
0.00787650 -0.03152090 -0.11809723
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.18104275547103E+01 -0.28521242527007E+00 -0.10654922296063E+00
|
|
H -0.28074613991097E+00 0.18642474278529E+01 0.59764702704694E-01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.43313660654810E-03 0.12569277696998E-03 -0.45574760424058E-04
|
|
H -0.66467661757589E-04 0.16082281900843E-02 0.60307057199742E-04
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.99307833936619E-02 0.14307653482939E-01 0.96190877703671E-03
|
|
H 0.15102482708673E-02 0.53457385823084E-02 -0.11844773075230E-03
|
|
H 0.84245265009759E-02 -0.18548683576719E-01 -0.74524427685015E-03
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.98E+01 2.8438E-05
|
|
2 2.37E+02 1.1152E-02
|
|
580 0.000426499011367 0.0 251.88 -17.177529297361 -17.177529297361 -17.174977311944 -17.174550812933 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./h2o_52.save/
|
|
restart : 0.02s CPU 0.03s WALL ( 3 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.07316 0.00030 (AU)
|
|
ekin : 12.34093 12.60428 (AU)
|
|
epot : -31.15131 -31.73805 (AU)
|
|
total energy : -16.80351 -17.17648 (AU)
|
|
temperature : 127.82867 163.17944 (K )
|
|
enthalpy : -16.80351 -17.17648 (AU)
|
|
econs : -16.80224 -17.17484 (AU)
|
|
pressure : 0.89405 -0.04220 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.15s CPU 0.17s WALL ( 1 calls)
|
|
main_loop : 37.81s CPU 39.67s WALL ( 250 calls)
|
|
cpr_total : 37.83s CPU 39.70s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 37.83s CPU 39.70s WALL ( 250 calls)
|
|
move_electro : 37.32s CPU 39.17s WALL ( 250 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 4.32s CPU 4.45s WALL ( 250 calls)
|
|
vofrho : 30.18s CPU 31.89s WALL ( 250 calls)
|
|
dforce : 2.65s CPU 2.66s WALL ( 500 calls)
|
|
calphi : 0.03s CPU 0.03s WALL ( 250 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 250 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 250 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 250 calls)
|
|
rhoset : 0.02s CPU 0.02s WALL ( 250 calls)
|
|
sigset : 0.01s CPU 0.01s WALL ( 250 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 250 calls)
|
|
ortho : 0.05s CPU 0.05s WALL ( 250 calls)
|
|
updatc : 0.02s CPU 0.02s WALL ( 250 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.01s WALL ( 501 calls)
|
|
nlfq : 0.04s CPU 0.04s WALL ( 250 calls)
|
|
nlsm1 : 0.00s CPU 0.00s WALL ( 251 calls)
|
|
nlsm2 : 0.04s CPU 0.04s WALL ( 250 calls)
|
|
fft : 4.46s CPU 4.50s WALL ( 2003 calls)
|
|
ffts : 1.09s CPU 1.09s WALL ( 500 calls)
|
|
fftw : 3.29s CPU 3.30s WALL ( 1500 calls)
|
|
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.12s CPU 0.12s WALL ( 1 calls)
|
|
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.23s CPU 0.24s WALL ( 251 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 251 calls)
|
|
caldbec_bgrp : 0.06s CPU 0.07s WALL ( 251 calls)
|
|
exch_corr : 24.33s CPU 25.58s WALL ( 250 calls)
|
|
|
|
|
|
CP : 37.99s CPU 39.88s WALL
|
|
|
|
|
|
This run was terminated on: 16: 8: 9 7Jun2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|