mirror of https://gitlab.com/QEF/q-e.git
744 lines
47 KiB
Plaintext
744 lines
47 KiB
Plaintext
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Program CP v.6.6 starts on 9Nov2020 at 15:50:27
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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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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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Waiting for input...
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Reading input from standard input
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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/gpfs/mandrade/codes/devel/q-e-gpu/test-suite/cp_h2o_exx/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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/scratch/gpfs/mandrade/codes/devel/q-e-gpu/test-suite/cp_h2o_exx/pseudo/H.blyp-vbc.UPF
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file type is xml
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= B3LYP
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( 7 12 9 7 0 0 0)
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EXX-fraction = 0.20
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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 = 120
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Print out every 120 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 = 40.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 160.0 Ry
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Gcutwfc = 12.1 , Gcutrho = 24.2 Gcuts = 24.2
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NOTA BENE: refg, mmx = 0.050000 3840
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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= B3LYP
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( 7 12 9 7 0 0 0)
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EXX-fraction = 0.20
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 455 455 112 14719 14719 1811
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Max 458 458 116 14726 14726 1814
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Sum 1829 1829 457 58893 58893 7249
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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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50 50 50 50 50 13 1 1 4
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
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Local number of cell to store the grid ( nrxx ) = 32500
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Number of x-y planes for each processors:
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| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
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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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50 50 50 50 50 13 1 1 4
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
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Local number of cell to store the grid ( nrxx ) = 32500
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Number of x-y planes for each processors:
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| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
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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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29447 7360 7363 7361.75
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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29447 7360 7363 7361.75
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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3625 906 907 906.25
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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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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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----------------------------------------------------
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Exact Exchange Using Wannier Function Initialization
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----------------------------------------------------
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Parallelization info :
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electronic states 4
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MPI tasks 4
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Taskgroups 1
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This is an exact exchange calculation from scratch.
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To generate Wannier functions, exact exchange will
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be turned off in the beginning ...
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parameters used in exact exchange calculation
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radius to compute pairs: 6.0 A.U. maximum number of neighbors: 60
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parameters used to solve Poisson equation
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cube side length for self potential: 10.0 A.U. cube side length for pair potential: 10.0 A.U.
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Poisson solver discretized using 7 points in each dimension
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parameters used for multipole expansion
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cube side length for self potential: 12.0 A.U. cube side length for pair potential: 12.0 A.U.
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maximum angular momentum: 6
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number of grid points in Poisson cube
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self potential: 59319 pair potential: 59319
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number of grid points in multipole expansion cube:
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self potential: 103823 pair potential: 103823
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----------------------------------------------------
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------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
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DYNAMICS PARAMETERS
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FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0
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TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000
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DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
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20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
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AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
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INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO ./h2o.spr
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WANNIER CENTERS WRITTEN TO ./h2o.wfc
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SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
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-------------------------------------------------------------------------------
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wannier_startup IBRAV SELECTED: 14
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WANNIER SETUP : check G vectors and weights
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inw = 1: 1 0 0 1.000000
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inw = 2: 0 1 0 1.000000
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inw = 3: 0 0 1 1.000000
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inw = 4: 1 1 0 0.000000
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inw = 5: 0 1 1 0.000000
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inw = 6: 1 0 1 0.000000
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Translations to be done 6
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ibrav selected: 14
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Translation 1 for 3625 G vectors
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Translation 2 for 3625 G vectors
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Translation 3 for 907 G vectors
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Translation 4 for 3625 G vectors
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Translation 5 for 3625 G vectors
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Translation 6 for 3625 G vectors
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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)= -0.0061912 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)= -0.0060616 rhops(g=0)= -0.0031806
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formf: vps(g=0)= -0.0059353 rhops(g=0)= -0.0030441
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formf: sum_g vps(g)= -4.3236990 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)= -0.0011390 rhops(g=0)= -0.0005301
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formf: vps(g=0)= -0.0011148 rhops(g=0)= -0.0005073
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formf: sum_g vps(g)= -2.3789481 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) 133.07204 0
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.771090717950282 0.0 0.00 10.390793527896 10.390793527896 10.390793527896 11.161884245846 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.187E-03 Not Generated
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2 2.205402764998165 0.0 0.00 8.184208120220 8.184208120220 8.184208120220 10.389610885218 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.564E-03 Not Generated
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3 4.034862570266423 0.0 0.00 5.144199055561 5.144199055561 5.144199055561 9.179061625828 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.881E-03 Not Generated
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4 5.644640810824306 0.0 0.00 1.349694816736 1.349694816736 1.349694816736 6.994335627560 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.608E-02 Not Generated
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5 9.220699248411993 0.0 0.00 -2.983497016664 -2.983497016664 -2.983497016664 6.237202231748 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.069E-02 Not Generated
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6 9.943920987531218 0.0 0.00 -6.163030565630 -6.163030565630 -6.163030565630 3.780890421901 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.819E-04 Not Generated
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7 4.600702375107904 0.0 0.00 -7.609379994908 -7.609379994908 -7.609379994908 -3.008677619801 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 9.111E-04 Not Generated
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8 2.174551762450255 0.0 0.00 -8.457100762499 -8.457100762499 -8.457100762499 -6.282549000049 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.149E-04 Not Generated
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9 1.380943328764629 0.0 0.00 -9.137189992542 -9.137189992542 -9.137189992542 -7.756246663777 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 8.752E-05 Not Generated
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10 1.080705260389487 0.0 0.00 -9.788216117733 -9.788216117733 -9.788216117733 -8.707510857344 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 3.507E-04 Not Generated
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11 0.937154884633447 0.0 0.00 -10.369005118424 -10.369005118424 -10.369005118424 -9.431850233791 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.427E-03 Not Generated
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12 0.952256879285621 0.0 0.00 -10.858294965374 -10.858294965374 -10.858294965374 -9.906038086088 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.779E-03 Not Generated
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13 1.403636680442840 0.0 0.00 -11.287787372536 -11.287787372536 -11.287787372536 -9.884150692093 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.608E-03 Not Generated
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14 2.087834448746713 0.0 0.00 -11.685994785403 -11.685994785403 -11.685994785403 -9.598160336657 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.463E-04 Not Generated
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15 1.483379035835337 0.0 0.00 -12.049772018084 -12.049772018084 -12.049772018084 -10.566392982248 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.405E-04 Not Generated
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16 0.729668517187365 0.0 0.00 -12.388759700413 -12.388759700413 -12.388759700413 -11.659091183226 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.025E-04 Not Generated
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17 0.536541845647529 0.0 0.00 -12.723233157069 -12.723233157069 -12.723233157069 -12.186691311421 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.150E-04 Not Generated
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18 0.501753347403574 0.0 0.00 -13.048101082426 -13.048101082426 -13.048101082426 -12.546347735022 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.150E-04 Not Generated
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19 0.470504844075723 0.0 0.00 -13.345069583227 -13.345069583227 -13.345069583227 -12.874564739151 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 8.489E-05 Not Generated
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20 0.427088059385388 0.0 0.00 -13.603182733470 -13.603182733470 -13.603182733470 -13.176094674085 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.683E-05 Not Generated
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21 0.375891059768315 0.0 0.00 -13.823425940166 -13.823425940166 -13.823425940166 -13.447534880398 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.225E-05 Not Generated
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22 0.328551529306985 0.0 0.00 -14.014663957741 -14.014663957741 -14.014663957741 -13.686112428434 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.555E-05 Not Generated
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23 0.293291455490401 0.0 0.00 -14.188069484921 -14.188069484921 -14.188069484921 -13.894778029430 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 7.722E-05 Not Generated
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24 0.272697009069511 0.0 0.00 -14.353329580736 -14.353329580736 -14.353329580736 -14.080632571666 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.014E-04 Not Generated
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25 0.265873294906920 0.0 0.00 -14.517199463313 -14.517199463313 -14.517199463313 -14.251326168406 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.433E-04 Not Generated
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26 0.270805578827917 0.0 0.00 -14.683440126107 -14.683440126107 -14.683440126107 -14.412634547280 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.054E-04 Not Generated
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27 0.285388564265924 0.0 0.00 -14.853107740600 -14.853107740600 -14.853107740600 -14.567719176334 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.830E-04 Not Generated
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28 0.306998373886634 0.0 0.00 -15.024816149000 -15.024816149000 -15.024816149000 -14.717817775114 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 3.600E-04 Not Generated
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29 0.331278522971844 0.0 0.00 -15.195123201113 -15.195123201113 -15.195123201113 -14.863844678141 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.156E-04 Not Generated
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30 0.351708678434632 0.0 0.00 -15.359306099320 -15.359306099320 -15.359306099320 -15.007597420886 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.425E-04 Not Generated
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31 0.361865958025796 0.0 0.00 -15.512519005388 -15.512519005388 -15.512519005388 -15.150653047362 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.555E-04 Not Generated
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32 0.359409091093041 0.0 0.00 -15.650975494107 -15.650975494107 -15.650975494107 -15.291566403013 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.675E-04 Not Generated
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33 0.346435015305875 0.0 0.00 -15.772699302908 -15.772699302908 -15.772699302908 -15.426264287602 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.627E-04 Not Generated
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34 0.324433409688126 0.0 0.00 -15.877612441727 -15.877612441727 -15.877612441727 -15.553179032039 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.141E-04 Not Generated
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35 0.291897828561482 0.0 0.00 -15.967117767306 -15.967117767306 -15.967117767306 -15.675219938745 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 3.262E-04 Not Generated
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36 0.249936728981623 0.0 0.00 -16.043491769029 -16.043491769029 -16.043491769029 -15.793555040047 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.419E-04 Not Generated
|
|
37 0.207665684029205 0.0 0.00 -16.109327250569 -16.109327250569 -16.109327250569 -15.901661566540 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.210E-04 Not Generated
|
|
38 0.181401017633203 0.0 0.00 -16.167119062830 -16.167119062830 -16.167119062830 -15.985718045197 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.455E-04 Not Generated
|
|
39 0.196699241275312 0.0 0.00 -16.219006434413 -16.219006434413 -16.219006434413 -16.022307193138 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.181E-04 Not Generated
|
|
40 0.299248235380214 0.0 0.00 -16.266668517188 -16.266668517188 -16.266668517188 -15.967420281808 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.236E-03 Not Generated
|
|
41 0.537733180021398 0.0 0.00 -16.311295499815 -16.311295499815 -16.311295499815 -15.773562319793 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.275E-03 Not Generated
|
|
42 0.823846035734960 0.0 0.00 -16.353505086058 -16.353505086058 -16.353505086058 -15.529659050323 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.594E-04 Not Generated
|
|
43 0.892969428890830 0.0 0.00 -16.393238984154 -16.393238984154 -16.393238984154 -15.500269555263 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.782E-04 Not Generated
|
|
44 0.721981981259658 0.0 0.00 -16.430406656230 -16.430406656230 -16.430406656230 -15.708424674971 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.758E-04 Not Generated
|
|
45 0.496239912378164 0.0 0.00 -16.466026900983 -16.466026900983 -16.466026900983 -15.969786988605 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.911E-05 Not Generated
|
|
46 0.303115083555702 0.0 0.00 -16.501848279165 -16.501848279165 -16.501848279165 -16.198733195609 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.200E-05 Not Generated
|
|
47 0.168354892225625 0.0 0.00 -16.539109618504 -16.539109618504 -16.539109618504 -16.370754726278 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.054E-05 Not Generated
|
|
48 0.096412712491953 0.0 0.00 -16.577948855455 -16.577948855455 -16.577948855455 -16.481536142963 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.183E-04 Not Generated
|
|
49 0.070672349272018 0.0 0.00 -16.617614647358 -16.617614647358 -16.617614647358 -16.546942298086 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.592E-04 Not Generated
|
|
50 0.068378862957275 0.0 0.00 -16.657027456790 -16.657027456790 -16.657027456790 -16.588648593833 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.118E-04 Not Generated
|
|
51 0.074429573440332 0.0 0.00 -16.695221982726 -16.695221982726 -16.695221982726 -16.620792409285 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.848E-04 Not Generated
|
|
52 0.083294712830756 0.0 0.00 -16.731508129989 -16.731508129989 -16.731508129989 -16.648213417158 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.821E-04 Not Generated
|
|
53 0.094560857387458 0.0 0.00 -16.765444644511 -16.765444644511 -16.765444644511 -16.670883787124 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.002E-04 Not Generated
|
|
54 0.108658364534387 0.0 0.00 -16.796760224485 -16.796760224485 -16.796760224485 -16.688101859951 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.213E-04 Not Generated
|
|
55 0.124511549623141 0.0 0.00 -16.825297628561 -16.825297628561 -16.825297628561 -16.700786078938 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.073E-04 Not Generated
|
|
56 0.138378487786613 0.0 0.00 -16.850989803356 -16.850989803356 -16.850989803356 -16.712611315569 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.112E-04 Not Generated
|
|
57 0.144032503339772 0.0 0.00 -16.873856179235 -16.873856179235 -16.873856179235 -16.729823675896 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.128E-04 Not Generated
|
|
58 0.135774587374097 0.0 0.00 -16.894004357516 -16.894004357516 -16.894004357516 -16.758229770142 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.459E-04 Not Generated
|
|
59 0.113485384703024 0.0 0.00 -16.911623947665 -16.911623947665 -16.911623947665 -16.798138562962 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.755E-04 Not Generated
|
|
60 0.084240528561409 0.0 0.00 -16.926960208335 -16.926960208335 -16.926960208335 -16.842719679773 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.491E-04 Not Generated
|
|
61 0.057287069737770 0.0 0.00 -16.940265358378 -16.940265358378 -16.940265358378 -16.882978288640 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.843E-05 Not Generated
|
|
62 0.037851695695095 0.0 0.00 -16.951753719945 -16.951753719945 -16.951753719945 -16.913902024250 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.226E-05 Not Generated
|
|
63 0.025961750177687 0.0 0.00 -16.961594177990 -16.961594177990 -16.961594177990 -16.935632427812 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.218E-05 Not Generated
|
|
64 0.019182475043079 0.0 0.00 -16.969933321020 -16.969933321020 -16.969933321020 -16.950750845977 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.156E-05 Not Generated
|
|
65 0.015165235670430 0.0 0.00 -16.976922813054 -16.976922813054 -16.976922813054 -16.961757577384 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.927E-05 Not Generated
|
|
66 0.012470897624932 0.0 0.00 -16.982731889521 -16.982731889521 -16.982731889521 -16.970260991896 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.050E-05 Not Generated
|
|
67 0.010394962430118 0.0 0.00 -16.987536240072 -16.987536240072 -16.987536240072 -16.977141277642 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.535E-05 Not Generated
|
|
68 0.008643057906948 0.0 0.00 -16.991504341814 -16.991504341814 -16.991504341814 -16.982861283907 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.638E-05 Not Generated
|
|
69 0.007123441301538 0.0 0.00 -16.994783724149 -16.994783724149 -16.994783724149 -16.987660282847 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.641E-05 Not Generated
|
|
70 0.005829537522156 0.0 0.00 -16.997498896853 -16.997498896853 -16.997498896853 -16.991669359330 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.740E-05 Not Generated
|
|
71 0.004769839261199 0.0 0.00 -16.999752281848 -16.999752281848 -16.999752281848 -16.994982442587 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.020E-05 Not Generated
|
|
72 0.003935022284884 0.0 0.00 -17.001625988337 -17.001625988337 -17.001625988337 -16.997690966052 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.483E-05 Not Generated
|
|
73 0.003294220078445 0.0 0.00 -17.003186826569 -17.003186826569 -17.003186826569 -16.999892606491 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.091E-05 Not Generated
|
|
74 0.002805453689800 0.0 0.00 -17.004489906075 -17.004489906075 -17.004489906075 -17.001684452385 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.800E-05 Not Generated
|
|
75 0.002426999813950 0.0 0.00 -17.005579572121 -17.005579572121 -17.005579572121 -17.003152572307 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.570E-05 Not Generated
|
|
76 0.002124198021495 0.0 0.00 -17.006493051484 -17.006493051484 -17.006493051484 -17.004368853462 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.378E-05 Not Generated
|
|
77 0.001871667816875 0.0 0.00 -17.007260125297 -17.007260125297 -17.007260125297 -17.005388457480 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.213E-05 Not Generated
|
|
78 0.001652735346177 0.0 0.00 -17.007904914227 -17.007904914227 -17.007904914227 -17.006252178881 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.068E-05 Not Generated
|
|
79 0.001457522829539 0.0 0.00 -17.008448244025 -17.008448244025 -17.008448244025 -17.006990721196 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 9.424E-06 Not Generated
|
|
80 0.001280809745182 0.0 0.00 -17.008906799881 -17.008906799881 -17.008906799881 -17.007625990136 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 8.347E-06 Not Generated
|
|
81 0.001120225824150 0.0 0.00 -17.009293998053 -17.009293998053 -17.009293998053 -17.008173772228 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 7.435E-06 Not Generated
|
|
82 0.000974842420843 0.0 0.00 -17.009621264120 -17.009621264120 -17.009621264120 -17.008646421699 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.667E-06 Not Generated
|
|
83 0.000844244158403 0.0 0.00 -17.009898672792 -17.009898672792 -17.009898672792 -17.009054428633 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 6.018E-06 Not Generated
|
|
84 0.000728014022514 0.0 0.00 -17.010134080970 -17.010134080970 -17.010134080970 -17.009406066947 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 5.465E-06 Not Generated
|
|
85 0.000625555807017 0.0 0.00 -17.010333781679 -17.010333781679 -17.010333781679 -17.009708225872 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.987E-06 Not Generated
|
|
86 0.000536047829291 0.0 0.00 -17.010503620339 -17.010503620339 -17.010503620339 -17.009967572510 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.566E-06 Not Generated
|
|
87 0.000458452893595 0.0 0.00 -17.010648208007 -17.010648208007 -17.010648208007 -17.010189755114 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 4.191E-06 Not Generated
|
|
88 0.000391621474566 0.0 0.00 -17.010770965413 -17.010770965413 -17.010770965413 -17.010379343938 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.852E-06 Not Generated
|
|
89 0.000334368182413 0.0 0.00 -17.010875628748 -17.010875628748 -17.010875628748 -17.010541260565 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 3.543E-06 Not Generated
|
|
90 0.000285508357629 0.0 0.00 -17.010965121428 -17.010965121428 -17.010965121428 -17.010679613070 0.0000 0.0000 0.0000 0.0000
|
|
|
|
Exact Exchange is turned on ...
|
|
MLWF step 20 Convergence = 3.259E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
91 0.000264324602969 0.0 0.00 -0.774499214469 -16.988982428379 -16.988982428379 -16.988982428379 -16.988718103776 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.744E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
92 0.000276087324633 0.0 0.00 -0.774691644454 -16.989139213546 -16.989139213546 -16.989139213546 -16.988863126221 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.294E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
93 0.000287175134800 0.0 0.00 -0.774979354869 -16.989316873975 -16.989316873975 -16.989316873975 -16.989029698841 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 2.011E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
94 0.000274311711021 0.0 0.00 -0.775292527838 -16.989476272438 -16.989476272438 -16.989476272438 -16.989201960727 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.874E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
95 0.000240295064791 0.0 0.00 -0.775582025133 -16.989600325991 -16.989600325991 -16.989600325991 -16.989360030926 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.817E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
96 0.000196778578572 0.0 0.00 -0.775819108890 -16.989689047180 -16.989689047180 -16.989689047180 -16.989492268602 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.781E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
97 0.000154479894365 0.0 0.00 -0.775992390923 -16.989749795707 -16.989749795707 -16.989749795707 -16.989595315813 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.732E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
98 0.000119435930315 0.0 0.00 -0.776103378724 -16.989791945390 -16.989791945390 -16.989791945390 -16.989672509459 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.659E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
99 0.000093154586612 0.0 0.00 -0.776161606843 -16.989822722811 -16.989822722811 -16.989822722811 -16.989729568225 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.567E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
100 0.000074426958631 0.0 0.00 -0.776180460907 -16.989846673027 -16.989846673027 -16.989846673027 -16.989772246068 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.462E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
101 0.000061138986532 0.0 0.00 -0.776173796831 -16.989866363895 -16.989866363895 -16.989866363895 -16.989805224908 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.352E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
102 0.000051368788952 0.0 0.00 -0.776153896450 -16.989882867387 -16.989882867387 -16.989882867387 -16.989831498599 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.241E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
103 0.000043780145451 0.0 0.00 -0.776130162305 -16.989896767557 -16.989896767557 -16.989896767557 -16.989852987411 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.133E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
104 0.000037588733840 0.0 0.00 -0.776108865759 -16.989908400808 -16.989908400808 -16.989908400808 -16.989870812074 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 20 Convergence = 1.029E-06 Not Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
105 0.000032377199474 0.0 0.00 -0.776093367045 -16.989918085209 -16.989918085209 -16.989918085209 -16.989885708010 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 19 Convergence = 9.670E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
106 0.000027497762264 0.0 0.00 -0.776084723140 -16.989926154602 -16.989926154602 -16.989926154602 -16.989898656839 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 17 Convergence = 9.809E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
107 0.000022785370857 0.0 0.00 -0.776082403665 -16.989932922737 -16.989932922737 -16.989932922737 -16.989910137366 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 17 Convergence = 9.906E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
108 0.000019253043935 0.0 0.00 -0.776084986628 -16.989938574609 -16.989938574609 -16.989938574609 -16.989919321565 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 16 Convergence = 9.974E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
109 0.000016212725231 0.0 0.00 -0.776090733441 -16.989943248306 -16.989943248306 -16.989943248306 -16.989927035581 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 16 Convergence = 9.690E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
110 0.000013892559628 0.0 0.00 -0.776097997537 -16.989947179134 -16.989947179134 -16.989947179134 -16.989933286574 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 14 Convergence = 9.684E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
111 0.000011569429745 0.0 0.00 -0.776105451416 -16.989950440139 -16.989950440139 -16.989950440139 -16.989938870709 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 13 Convergence = 9.852E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
112 0.000009651967719 0.0 0.00 -0.776112187914 -16.989953198063 -16.989953198063 -16.989953198063 -16.989943546096 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 13 Convergence = 9.780E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
113 0.000008259095533 0.0 0.00 -0.776117709450 -16.989955540884 -16.989955540884 -16.989955540884 -16.989947281788 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 11 Convergence = 9.997E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
114 0.000006840781079 0.0 0.00 -0.776121856679 -16.989957501014 -16.989957501014 -16.989957501014 -16.989950660232 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 12 Convergence = 9.727E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
115 0.000006000971247 0.0 0.00 -0.776124716009 -16.989959188230 -16.989959188230 -16.989959188230 -16.989953187259 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 10 Convergence = 9.673E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
116 0.000005025362932 0.0 0.00 -0.776126507066 -16.989960614524 -16.989960614524 -16.989960614524 -16.989955589161 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 9 Convergence = 9.839E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
117 0.000004188716763 0.0 0.00 -0.776127507938 -16.989961803363 -16.989961803363 -16.989961803363 -16.989957614646 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 9 Convergence = 9.881E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
118 0.000003598083177 0.0 0.00 -0.776127987757 -16.989962829291 -16.989962829291 -16.989962829291 -16.989959231208 0.0000 0.0000 0.0000 0.0000
|
|
MLWF step 8 Convergence = 9.972E-07 Generated
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
119 0.000003042713407 0.0 0.00 -0.776128172882 -16.989963647939 -16.989963647939 -16.989963647939 -16.989960605225 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.304271D-05 0.1D-03 0.818647D-06 0.1D-05 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
MLWF step 8 Convergence = 9.886E-07 Generated
|
|
|
|
* Physical Quantities at step: 120
|
|
nj_max nj_min nj_avg : 2 1 1.50
|
|
Pressure of Nuclei (GPa) 0.00000 120
|
|
Pressure Total (GPa) -8.56487 120
|
|
|
|
|
|
total energy = -16.98996437119 Hartree a.u.
|
|
kinetic energy = 11.86341 Hartree a.u.
|
|
electrostatic energy = -18.08547 Hartree a.u.
|
|
esr = 0.14128 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -8.65086 Hartree a.u.
|
|
n-l pseudopotential energy = 2.05419 Hartree a.u.
|
|
exchange-correlation energy = -3.39510 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
exx energy = -0.77613 Hartree a.u.
|
|
total energy with exx = -16.98996 Hartree a.u.
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-28.25 -14.17 -10.52 -8.25
|
|
|
|
|
|
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)
|
|
-8.02695874 -0.27749872 -0.00157361
|
|
-0.27749872 -8.02702182 -0.00144162
|
|
-0.00157361 -0.00144162 -9.64063945
|
|
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 -0.94079244919403E-02 -0.94045915368304E-02 -0.41786564122279E-03
|
|
H 0.81374511625465E-02 0.18677269331303E-02 -0.17405278160001E-03
|
|
H 0.18666331092524E-02 0.81319991976265E-02 -0.19330520643644E-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
|
|
120 0.000002643407192 0.0 0.00 -0.776128230686 -16.989964371190 -16.989964371190 -16.989964371190 -16.989961727783 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.264341D-05 0.1D-03 0.723252D-06 0.1D-05 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
MLWF step 7 Convergence = 9.862E-07 Generated
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.00s CPU 0.02s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.51670 0.51670 (AU)
|
|
ekin : 10.82273 10.82273 (AU)
|
|
epot : -27.92530 -27.92530 (AU)
|
|
total energy : -14.98961 -14.98961 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -14.98961 -14.98961 (AU)
|
|
econs : -14.98961 -14.98961 (AU)
|
|
pressure : 0.07424 0.07424 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.09s CPU 0.12s WALL ( 1 calls)
|
|
main_loop : 11.41s CPU 11.85s WALL ( 120 calls)
|
|
cpr_total : 11.55s CPU 12.11s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 11.55s CPU 12.11s WALL ( 120 calls)
|
|
move_electro : 11.38s CPU 11.79s WALL ( 120 calls)
|
|
wf_close_opt : 0.13s CPU 0.15s WALL ( 120 calls)
|
|
|
|
Called by WANNIER_MODULES:
|
|
wf_init : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
wf_close_opt : 0.13s CPU 0.15s WALL ( 120 calls)
|
|
wf_1 : 0.04s CPU 0.04s WALL ( 120 calls)
|
|
wf_2 : 0.09s CPU 0.10s WALL ( 120 calls)
|
|
|
|
Called by EXACT_EXCHANGE:
|
|
exact_exchan : 9.63s CPU 9.89s WALL ( 30 calls)
|
|
getpairv : 6.37s CPU 6.49s WALL ( 30 calls)
|
|
exx_gs_setup : 0.12s CPU 0.12s WALL ( 30 calls)
|
|
exx_pairs : 0.00s CPU 0.00s WALL ( 30 calls)
|
|
r_orbital : 0.04s CPU 0.06s WALL ( 30 calls)
|
|
totalenergy : 0.20s CPU 0.21s WALL ( 30 calls)
|
|
vl2vg : 0.03s CPU 0.03s WALL ( 30 calls)
|
|
send_psi : 0.01s CPU 0.01s WALL ( 30 calls)
|
|
send_psi_wai : 0.01s CPU 0.01s WALL ( 30 calls)
|
|
getvofr : 2.78s CPU 2.83s WALL ( 30 calls)
|
|
getvofr_qlm : 3.74s CPU 3.75s WALL ( 90 calls)
|
|
getvofr_boun : 1.22s CPU 1.23s WALL ( 90 calls)
|
|
getvofr_gete : 0.06s CPU 0.06s WALL ( 90 calls)
|
|
exx_cell_der : 0.05s CPU 0.06s WALL ( 120 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 0.24s CPU 0.26s WALL ( 121 calls)
|
|
vofrho : 1.39s CPU 1.53s WALL ( 121 calls)
|
|
dforce : 0.13s CPU 0.13s WALL ( 242 calls)
|
|
calphi : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
rhoset : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
sigset : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
tauset : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 121 calls)
|
|
updatc : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
nlfq : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
nlsm1 : 0.00s CPU 0.00s WALL ( 122 calls)
|
|
nlsm2 : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
fft : 0.43s CPU 0.48s WALL ( 969 calls)
|
|
ffts : 0.10s CPU 0.10s WALL ( 242 calls)
|
|
fftw : 0.20s CPU 0.22s WALL ( 786 calls)
|
|
fft_scatt_xy : 0.09s CPU 0.10s WALL ( 1997 calls)
|
|
fft_scatt_yz : 0.19s CPU 0.21s WALL ( 1997 calls)
|
|
fft_scatt_tg : 0.01s CPU 0.01s WALL ( 726 calls)
|
|
betagx : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_scratch : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 122 calls)
|
|
|
|
|
|
CP : 11.65s CPU 12.24s WALL
|
|
|
|
|
|
This run was terminated on: 15:50:40 9Nov2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|