mirror of https://gitlab.com/QEF/q-e.git
add test cases
This commit is contained in:
Hsin-Yu Ko
parent
f88c9e7986
commit
9cde19f749
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Electron minimization of CP-WF is protocol-dependent. In this test, `nstep` is
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intentionally chosen to be too small to reach full convergence to the ground state.
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Doing so increases the sensitivity of the test on the protocol-dependence, which
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could be useful in probing inconsistent changes in the MLWF routines.
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RUNNING ,mpirun -np 4 /home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input h2o-nspin1.in
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Program CP v.6.7GPU starts on 29Jun2021 at 12:24: 7
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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6424 MiB available memory on the printing compute node when the environment starts
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Reading input from h2o-nspin1.in
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Job Title: Water Molecule
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/O.blyp-mt.UPF
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file type is xml
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Reading pseudopotential for specie # 2 from file :
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/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/H.blyp-vbc.UPF
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file type is xml
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 50
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Print out every 50 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= 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 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 = 0.50 (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 = 0.50 (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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Using Pencil 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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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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Using Pencil 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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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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Using Pencil 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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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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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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------------------------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= 30.31961
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formf: vps(g=0)= -0.0020647 rhops(g=0)= -0.0034132
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formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
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formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
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formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
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formf: vps(g=0)= -0.0020520 rhops(g=0)= -0.0032982
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formf: sum_g vps(g)= -1.7827723 sum_g rhops(g)= -4.3110817
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formf: vps(g=0)= -0.0004762 rhops(g=0)= -0.0005689
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formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
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formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
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formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
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formf: vps(g=0)= -0.0004675 rhops(g=0)= -0.0005497
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formf: sum_g vps(g)= -1.9554603 sum_g rhops(g)= -0.7185136
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Delta V(G=0): 0.003636Ry, 0.098943eV
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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) 133.10200 0
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.771149806724264 0.0 0.00 10.415325296574 10.415325296574 10.415325296574 11.186475103298 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 2.205527727772898 0.0 0.00 8.208564833619 8.208564833619 8.208564833619 10.414092561391 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 4.034967109163395 0.0 0.00 5.168326977516 5.168326977516 5.168326977516 9.203294086680 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.882E-03 Not Generated
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4 5.644764922325828 0.0 0.00 1.373705946664 1.373705946664 1.373705946664 7.018470868990 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 9.221017013355727 0.0 0.00 -2.959081866479 -2.959081866479 -2.959081866479 6.261935146877 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 9.942218498737738 0.0 0.00 -6.137740392637 -6.137740392637 -6.137740392637 3.804478106101 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.816E-04 Not Generated
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7 4.599914653575722 0.0 0.00 -7.583616131461 -7.583616131461 -7.583616131461 -2.983701477885 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 9.109E-04 Not Generated
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8 2.173948927678270 0.0 0.00 -8.430969829009 -8.430969829009 -8.430969829009 -6.257020901331 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 1.380376150116411 0.0 0.00 -9.110653702023 -9.110653702023 -9.110653702023 -7.730277551907 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 8.726E-05 Not Generated
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10 1.080104631584668 0.0 0.00 -9.761246797566 -9.761246797566 -9.761246797566 -8.681142165981 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 3.494E-04 Not Generated
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11 0.936450010508944 0.0 0.00 -10.341665161228 -10.341665161228 -10.341665161228 -9.405215150719 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.421E-03 Not Generated
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12 0.951046194096111 0.0 0.00 -10.830663769745 -10.830663769745 -10.830663769745 -9.879617575649 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.769E-03 Not Generated
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13 1.401031693923431 0.0 0.00 -11.259905804617 -11.259905804617 -11.259905804617 -9.858874110694 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.620E-03 Not Generated
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14 2.086940753370509 0.0 0.00 -11.657905055281 -11.657905055281 -11.657905055281 -9.570964301910 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.507E-04 Not Generated
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15 1.485495462911710 0.0 0.00 -12.021508389634 -12.021508389634 -12.021508389634 -10.536012926722 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.403E-04 Not Generated
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16 0.730330240284499 0.0 0.00 -12.360268083027 -12.360268083027 -12.360268083027 -11.629937842742 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.024E-04 Not Generated
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17 0.536269536027521 0.0 0.00 -12.694491123647 -12.694491123647 -12.694491123647 -12.158221587619 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.148E-04 Not Generated
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18 0.501388244333291 0.0 0.00 -13.019160631822 -13.019160631822 -13.019160631822 -12.517772387489 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 0.470197738634660 0.0 0.00 -13.315997346424 -13.315997346424 -13.315997346424 -12.845799607790 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 8.492E-05 Not Generated
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20 0.426870371579766 0.0 0.00 -13.574017496002 -13.574017496002 -13.574017496002 -13.147147124422 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.681E-05 Not Generated
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21 0.375730449016340 0.0 0.00 -13.794170290935 -13.794170290935 -13.794170290935 -13.418439841919 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.220E-05 Not Generated
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22 0.328396623059206 0.0 0.00 -13.985294170100 -13.985294170100 -13.985294170100 -13.656897547041 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 6.546E-05 Not Generated
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23 0.293105246541304 0.0 0.00 -14.158551491761 -14.158551491761 -14.158551491761 -13.865446245220 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 7.706E-05 Not Generated
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24 0.272461783652618 0.0 0.00 -14.323630959912 -14.323630959912 -14.323630959912 -14.051169176259 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.011E-04 Not Generated
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25 0.265583104640270 0.0 0.00 -14.487295564783 -14.487295564783 -14.487295564783 -14.221712460143 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 1.428E-04 Not Generated
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26 0.270459457355088 0.0 0.00 -14.653316716935 -14.653316716935 -14.653316716935 -14.382857259580 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.048E-04 Not Generated
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27 0.284991535354421 0.0 0.00 -14.822763371624 -14.822763371624 -14.822763371624 -14.537771836270 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 2.823E-04 Not Generated
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28 0.306571803609118 0.0 0.00 -14.994264200689 -14.994264200689 -14.994264200689 -14.687692397080 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 3.595E-04 Not Generated
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29 0.330874803259442 0.0 0.00 -15.164392683175 -15.164392683175 -15.164392683175 -14.833517879916 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.155E-04 Not Generated
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30 0.351415362348714 0.0 0.00 -15.328438951272 -15.328438951272 -15.328438951272 -14.977023588923 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.432E-04 Not Generated
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31 0.361787101202523 0.0 0.00 -15.481563808164 -15.481563808164 -15.481563808164 -15.119776706962 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.572E-04 Not Generated
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32 0.359638845419419 0.0 0.00 -15.619979215761 -15.619979215761 -15.619979215761 -15.260340370342 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.702E-04 Not Generated
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33 0.347033225096664 0.0 0.00 -15.741700177375 -15.741700177375 -15.741700177375 -15.394666952278 0.0000 0.0000 0.0000 0.0000
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MLWF step 20 Convergence = 4.659E-04 Not Generated
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34 0.325348759766784 0.0 0.00 -15.846636515930 -15.846636515930 -15.846636515930 -15.521287756163 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 4.163E-04 Not Generated
|
||||
35 0.292833246369858 0.0 0.00 -15.936178855076 -15.936178855076 -15.936178855076 -15.643345608706 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.254E-04 Not Generated
|
||||
36 0.250288234878184 0.0 0.00 -16.012594134124 -16.012594134124 -16.012594134124 -15.762305899246 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.350E-04 Not Generated
|
||||
37 0.206435523919408 0.0 0.00 -16.078469803125 -16.078469803125 -16.078469803125 -15.872034279205 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.010E-04 Not Generated
|
||||
38 0.176489926211881 0.0 0.00 -16.136298583595 -16.136298583595 -16.136298583595 -15.959808657383 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.962E-04 Not Generated
|
||||
39 0.182942498056427 0.0 0.00 -16.188220974417 -16.188220974417 -16.188220974417 -16.005278476361 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 6.251E-04 Not Generated
|
||||
40 0.266617919151172 0.0 0.00 -16.235922263313 -16.235922263313 -16.235922263313 -15.969304344162 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.161E-03 Not Generated
|
||||
41 0.482248994596593 0.0 0.00 -16.280613818723 -16.280613818723 -16.280613818723 -15.798364824126 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.345E-03 Not Generated
|
||||
42 0.782678973131574 0.0 0.00 -16.322972266212 -16.322972266212 -16.322972266212 -15.540293293081 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 8.688E-04 Not Generated
|
||||
43 0.908791902664804 0.0 0.00 -16.362997182081 -16.362997182081 -16.362997182081 -15.454205279416 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 4.320E-04 Not Generated
|
||||
44 0.765427263476552 0.0 0.00 -16.400450608638 -16.400450608638 -16.400450608638 -15.635023345161 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.077E-04 Not Generated
|
||||
45 0.536026533509021 0.0 0.00 -16.436085236629 -16.436085236629 -16.436085236629 -15.900058703120 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 8.530E-05 Not Generated
|
||||
46 0.332664695845268 0.0 0.00 -16.471602496979 -16.471602496979 -16.471602496979 -16.138937801134 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 5.573E-05 Not Generated
|
||||
47 0.186390285187670 0.0 0.00 -16.508400201686 -16.508400201686 -16.508400201686 -16.322009916498 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 8.043E-05 Not Generated
|
||||
48 0.104639740727801 0.0 0.00 -16.546804656264 -16.546804656264 -16.546804656264 -16.442164915536 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.186E-04 Not Generated
|
||||
49 0.073118223934182 0.0 0.00 -16.586168399720 -16.586168399720 -16.586168399720 -16.513050175785 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.601E-04 Not Generated
|
||||
|
||||
* Physical Quantities at step: 50
|
||||
Pressure of Nuclei (GPa) 0.00000 50
|
||||
Pressure Total (GPa) -5.07155 50
|
||||
|
||||
|
||||
total energy = -16.62541795416 Hartree a.u.
|
||||
kinetic energy = 12.18976 Hartree a.u.
|
||||
electrostatic energy = -23.05781 Hartree a.u.
|
||||
esr = 0.00155 Hartree a.u.
|
||||
eself = 30.31961 Hartree a.u.
|
||||
pseudopotential energy = -3.73267 Hartree a.u.
|
||||
n-l pseudopotential energy = 2.03423 Hartree a.u.
|
||||
exchange-correlation energy = -4.05894 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-27.65 -15.23 -10.32 -5.58
|
||||
|
||||
|
||||
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)
|
||||
-4.36022251 -3.30918185 -2.02943960
|
||||
-3.30918185 -4.24681206 -0.81070462
|
||||
-2.02943960 -0.81070462 -6.60760727
|
||||
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 -0.29378187990323E+00 -0.12458229139607E+00 0.60023134898734E-01
|
||||
H -0.18721484911704E-01 -0.34187355660152E-01 -0.68521907897251E-01
|
||||
H -0.53957256634047E-01 0.12632141602377E-01 -0.45458142242988E-01
|
||||
|
||||
|
||||
|
||||
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
|
||||
50 0.068585229706631 0.0 0.00 -16.625417954163 -16.625417954163 -16.625417954163 -16.556832724457 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.124E-04 Not Generated
|
||||
|
||||
writing restart file (with schema): ./h2o_51.save/
|
||||
restart : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accumulated this run
|
||||
ekinc : 1.21339 1.21339 (AU)
|
||||
ekin : 9.26674 9.26674 (AU)
|
||||
epot : -24.14509 -24.14509 (AU)
|
||||
total energy : -12.18848 -12.18848 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -12.18848 -12.18848 (AU)
|
||||
econs : -12.18848 -12.18848 (AU)
|
||||
pressure : 11.84131 11.84131 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
|
||||
Called by MAIN_LOOP:
|
||||
initialize : 0.25s CPU 0.26s WALL ( 1 calls)
|
||||
main_loop : 2.04s CPU 2.11s WALL ( 50 calls)
|
||||
cpr_total : 2.16s CPU 2.23s WALL ( 1 calls)
|
||||
|
||||
Called by INIT_RUN:
|
||||
|
||||
Called by CPR:
|
||||
cpr_md : 2.16s CPU 2.23s WALL ( 50 calls)
|
||||
move_electro : 2.00s CPU 2.07s WALL ( 50 calls)
|
||||
wf_close_opt : 0.12s CPU 0.12s WALL ( 50 calls)
|
||||
|
||||
Called by WANNIER_MODULES:
|
||||
wf_init : 0.08s CPU 0.08s WALL ( 1 calls)
|
||||
wf_close_opt : 0.12s CPU 0.12s WALL ( 50 calls)
|
||||
wf_1 : 0.05s CPU 0.05s WALL ( 50 calls)
|
||||
wf_2 : 0.07s CPU 0.07s WALL ( 50 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 0.31s CPU 0.32s WALL ( 51 calls)
|
||||
vofrho : 1.59s CPU 1.65s WALL ( 51 calls)
|
||||
dforce : 0.13s CPU 0.13s WALL ( 102 calls)
|
||||
calphi : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
rsg : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
rhoset : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
sigset : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
tauset : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
ortho : 0.01s CPU 0.01s WALL ( 51 calls)
|
||||
updatc : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
nlsm1 : 0.00s CPU 0.00s WALL ( 52 calls)
|
||||
nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
fft : 0.50s CPU 0.52s WALL ( 409 calls)
|
||||
ffts : 0.11s CPU 0.11s WALL ( 102 calls)
|
||||
fftw : 0.16s CPU 0.17s WALL ( 306 calls)
|
||||
fft_scatt_xy : 0.13s CPU 0.13s WALL ( 817 calls)
|
||||
fft_scatt_yz : 0.35s CPU 0.36s WALL ( 817 calls)
|
||||
betagx : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.13s CPU 0.13s WALL ( 1 calls)
|
||||
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
from_scratch : 0.04s CPU 0.05s WALL ( 1 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 52 calls)
|
||||
exch_corr : 1.13s CPU 1.18s WALL ( 51 calls)
|
||||
|
||||
|
||||
CP : 2.43s CPU 2.51s WALL
|
||||
|
||||
|
||||
This run was terminated on: 12:24: 9 29Jun2021
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,576 @@
|
|||
RUNNING ,mpirun -np 4 /home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input h2o-nspin2.in
|
||||
|
||||
Program CP v.6.7GPU starts on 29Jun2021 at 12:25:26
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
||||
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/quote
|
||||
|
||||
Parallel version (MPI), running on 4 processors
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
6415 MiB available memory on the printing compute node when the environment starts
|
||||
|
||||
Reading input from h2o-nspin2.in
|
||||
|
||||
Job Title: Water Molecule
|
||||
|
||||
|
||||
Atomic Pseudopotentials Parameters
|
||||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/O.blyp-mt.UPF
|
||||
file type is xml
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/home/hyk/Codes/Ab_Initio_package/QE_gitlab_official/test-suite/..//pseudo/H.blyp-vbc.UPF
|
||||
file type is xml
|
||||
|
||||
|
||||
Main Simulation Parameters (from input)
|
||||
---------------------------------------
|
||||
Restart Mode = -1 from_scratch
|
||||
Number of MD Steps = 50
|
||||
Print out every 50 MD Steps
|
||||
Reads from unit = 51
|
||||
Writes to unit = 51
|
||||
MD Simulation time step = 5.00
|
||||
Electronic fictitious mass (emass) = 400.00
|
||||
emass cut-off = 2.50
|
||||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [KBar]
|
||||
wmass (calculated) = 2493.41 [AU]
|
||||
ibrav = 14
|
||||
alat = 12.00000000
|
||||
a1 = 12.00000000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 12.00000000 0.00000000
|
||||
a3 = 0.00000000 0.00000000 12.00000000
|
||||
|
||||
b1 = 0.08333333 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.08333333 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.08333333
|
||||
omega = 1728.00000000
|
||||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 40.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 160.0 Ry
|
||||
Gcutwfc = 12.1 , Gcutrho = 24.2 Gcuts = 24.2
|
||||
NOTA BENE: refg, mmx = 0.050000 3840
|
||||
Eigenvalues calculated without the kinetic term contribution
|
||||
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
|
||||
verlet algorithm for electron dynamics
|
||||
with friction frice = 0.2000 , grease = 1.0000
|
||||
Electron dynamics : the temperature is not controlled
|
||||
initial random displacement of el. coordinates with amplitude= 0.020000
|
||||
|
||||
Electronic states
|
||||
-----------------
|
||||
Local Spin Density calculation
|
||||
Number of Electrons= 8
|
||||
Spins up = 4, occupations:
|
||||
1.00 1.00 1.00 1.00
|
||||
Spins down = 4, occupations:
|
||||
1.00 1.00 1.00 1.00
|
||||
|
||||
|
||||
Exchange and correlations functionals
|
||||
-------------------------------------
|
||||
Exchange-correlation= SLA LYP B88 BLYP
|
||||
( 1 3 1 3 0 0 0)
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
--------------------------
|
||||
Ions are not allowed to move
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
|
||||
0.009900 0.009900 0.000000
|
||||
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
|
||||
1.832500 -0.224300 -0.000100
|
||||
-0.224300 1.832500 0.000200
|
||||
Ionic position read from input file
|
||||
|
||||
|
||||
Cell Dynamics Parameters (from STDIN)
|
||||
-------------------------------------
|
||||
internal stress tensor calculated
|
||||
Starting cell generated from CELLDM
|
||||
Constant VOLUME Molecular dynamics
|
||||
cell parameters are not allowed to move
|
||||
|
||||
Verbosity: iverbosity = 1
|
||||
|
||||
|
||||
|
||||
Simulation dimensions initialization
|
||||
------------------------------------
|
||||
|
||||
unit vectors of full simulation cell
|
||||
in real space: in reciprocal space (units 2pi/alat):
|
||||
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
||||
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 455 455 112 14719 14719 1811
|
||||
Max 458 458 116 14726 14726 1814
|
||||
Sum 1829 1829 457 58893 58893 7249
|
||||
|
||||
Using Pencil Decomposition
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
50 50 50 50 50 13 1 1 4
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
|
||||
Local number of cell to store the grid ( nrxx ) = 32500
|
||||
Number of x-y planes for each processors:
|
||||
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
|
||||
Using Pencil Decomposition
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
||||
50 50 50 50 50 13 1 1 4
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 50 50 50
|
||||
Local number of cell to store the grid ( nrxx ) = 32500
|
||||
Number of x-y planes for each processors:
|
||||
| 50, 13 | 50, 13 | 50, 12 | 50, 12 |
|
||||
Using Pencil Decomposition
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
Global(ngm_g) MinLocal MaxLocal Average
|
||||
29447 7360 7363 7361.75
|
||||
Smooth Mesh
|
||||
Global(ngms_g) MinLocal MaxLocal Average
|
||||
29447 7360 7363 7361.75
|
||||
Wave function Mesh
|
||||
Global(ngw_g) MinLocal MaxLocal Average
|
||||
3625 906 907 906.25
|
||||
|
||||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
ibrav = 14 cell parameters read from input file
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Matrix Multiplication Performances
|
||||
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
||||
|
||||
Constraints matrixes will be distributed block like on
|
||||
ortho sub-group = 1* 1 procs
|
||||
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
|
||||
|
||||
Common initialization
|
||||
|
||||
Specie: 1
|
||||
1 indv= 1 ang. mom= 0
|
||||
|
||||
dion
|
||||
0.2253
|
||||
|
||||
Specie: 2
|
||||
|
||||
dion
|
||||
------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
|
||||
DYNAMICS PARAMETERS
|
||||
FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 500.0
|
||||
TIME STEP USED FOR DAMPED DYNAMICS = 4.0000000
|
||||
DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
|
||||
20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
|
||||
AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
|
||||
INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO ./h2o.spr
|
||||
WANNIER CENTERS WRITTEN TO ./h2o.wfc
|
||||
SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
|
||||
-------------------------------------------------------------------------------
|
||||
|
||||
wannier_startup IBRAV SELECTED: 14
|
||||
WANNIER SETUP : check G vectors and weights
|
||||
inw = 1: 1 0 0 1.000000
|
||||
inw = 2: 0 1 0 1.000000
|
||||
inw = 3: 0 0 1 1.000000
|
||||
inw = 4: 1 1 0 0.000000
|
||||
inw = 5: 0 1 1 0.000000
|
||||
inw = 6: 1 0 1 0.000000
|
||||
Translations to be done 6
|
||||
ibrav selected: 14
|
||||
Translation 1 for 3625 G vectors
|
||||
Translation 2 for 3625 G vectors
|
||||
Translation 3 for 907 G vectors
|
||||
Translation 4 for 3625 G vectors
|
||||
Translation 5 for 3625 G vectors
|
||||
Translation 6 for 3625 G vectors
|
||||
|
||||
|
||||
Cell parameters from input file are used in electron mass preconditioning
|
||||
init_tpiba2= 0.27415568
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
||||
TEMPH [K] - Temperature of the fictitious cell dynamics
|
||||
TEMP [K] - Ionic temperature
|
||||
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
||||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
|
||||
Wave Initialization: random initial wave-functions
|
||||
Occupation number from init
|
||||
spin = 1 nbnd = 4
|
||||
1.00 1.00 1.00 1.00
|
||||
spin = 2 nbnd = 4
|
||||
1.00 1.00 1.00 1.00
|
||||
|
||||
formf: eself= 30.31961
|
||||
formf: vps(g=0)= -0.0020647 rhops(g=0)= -0.0034132
|
||||
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
|
||||
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
|
||||
formf: vps(g=0)= -0.0020586 rhops(g=0)= -0.0033552
|
||||
formf: vps(g=0)= -0.0020520 rhops(g=0)= -0.0032982
|
||||
formf: sum_g vps(g)= -1.7827723 sum_g rhops(g)= -4.3110817
|
||||
formf: vps(g=0)= -0.0004762 rhops(g=0)= -0.0005689
|
||||
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
|
||||
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
|
||||
formf: vps(g=0)= -0.0004718 rhops(g=0)= -0.0005592
|
||||
formf: vps(g=0)= -0.0004675 rhops(g=0)= -0.0005497
|
||||
formf: sum_g vps(g)= -1.9554603 sum_g rhops(g)= -0.7185136
|
||||
Delta V(G=0): 0.003636Ry, 0.098943eV
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
spin up
|
||||
in g-space = 4.000000 in r-space = 4.000000
|
||||
spin down
|
||||
in g-space = 4.000000 in r-space = 4.000000
|
||||
Total Electronic Pressure (GPa) 139.17260 0
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
1 0.438585167047527 0.0 0.00 10.965004100927 10.965004100927 10.965004100927 11.403589267974 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.795E-03 Not Generated
|
||||
MLWF step 20 Convergence = 2.454E-04 Not Generated
|
||||
2 1.403942216888110 0.0 0.00 9.694542559757 9.694542559757 9.694542559757 11.098484776646 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.374E-03 Not Generated
|
||||
MLWF step 20 Convergence = 7.530E-04 Not Generated
|
||||
3 2.883043267629997 0.0 0.00 7.938603017847 7.938603017847 7.938603017847 10.821646285477 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.491E-03 Not Generated
|
||||
MLWF step 20 Convergence = 1.192E-03 Not Generated
|
||||
4 4.102643325768433 0.0 0.00 5.850498523477 5.850498523477 5.850498523477 9.953141849245 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 5.627E-04 Not Generated
|
||||
MLWF step 20 Convergence = 1.049E-03 Not Generated
|
||||
5 4.341803682907067 0.0 0.00 3.504338260321 3.504338260321 3.504338260321 7.846141943228 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 7.968E-04 Not Generated
|
||||
MLWF step 20 Convergence = 1.830E-03 Not Generated
|
||||
6 4.423139769064285 0.0 0.00 0.943672458179 0.943672458179 0.943672458179 5.366812227243 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 6.377E-03 Not Generated
|
||||
MLWF step 20 Convergence = 1.133E-02 Not Generated
|
||||
7 6.583203988878110 0.0 0.00 -1.662597022311 -1.662597022311 -1.662597022311 4.920606966567 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 8.908E-03 Not Generated
|
||||
MLWF step 20 Convergence = 1.448E-02 Not Generated
|
||||
8 13.755216546251068 0.0 0.00 -3.892573700536 -3.892573700536 -3.892573700536 9.862642845715 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.909E-03 Not Generated
|
||||
MLWF step 20 Convergence = 2.647E-05 Not Generated
|
||||
9 8.237185413834716 0.0 0.00 -5.284548787784 -5.284548787784 -5.284548787784 2.952636626050 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.137E-04 Not Generated
|
||||
MLWF step 20 Convergence = 9.989E-05 Not Generated
|
||||
10 3.666277453076070 0.0 0.00 -6.249201862902 -6.249201862902 -6.249201862902 -2.582924409826 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 5.240E-04 Not Generated
|
||||
MLWF step 20 Convergence = 1.254E-04 Not Generated
|
||||
11 2.407312089950550 0.0 0.00 -7.069871296256 -7.069871296256 -7.069871296256 -4.662559206306 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.472E-04 Not Generated
|
||||
MLWF step 20 Convergence = 2.474E-04 Not Generated
|
||||
12 1.447348880377111 0.0 0.00 -7.783171410685 -7.783171410685 -7.783171410685 -6.335822530308 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.004E-06 Not Generated
|
||||
MLWF step 20 Convergence = 4.228E-04 Not Generated
|
||||
13 1.086120196469078 0.0 0.00 -8.379728327322 -8.379728327322 -8.379728327322 -7.293608130853 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.655E-05 Not Generated
|
||||
MLWF step 20 Convergence = 6.809E-04 Not Generated
|
||||
14 1.017516187485753 0.0 0.00 -8.873867885754 -8.873867885754 -8.873867885754 -7.856351698269 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.103E-05 Not Generated
|
||||
MLWF step 20 Convergence = 1.028E-03 Not Generated
|
||||
15 1.002188328310692 0.0 0.00 -9.290912226947 -9.290912226947 -9.290912226947 -8.288723898636 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.859E-05 Not Generated
|
||||
MLWF step 20 Convergence = 1.479E-03 Not Generated
|
||||
16 1.093504444188003 0.0 0.00 -9.652585827248 -9.652585827248 -9.652585827248 -8.559081383060 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 5.055E-05 Not Generated
|
||||
MLWF step 20 Convergence = 2.186E-03 Not Generated
|
||||
17 1.308294507923965 0.0 0.00 -9.972636353157 -9.972636353157 -9.972636353157 -8.664341845233 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.096E-04 Not Generated
|
||||
MLWF step 20 Convergence = 3.498E-03 Not Generated
|
||||
18 1.704807168855654 0.0 0.00 -10.260022946874 -10.260022946874 -10.260022946874 -8.555215778018 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 8.669E-04 Not Generated
|
||||
MLWF step 20 Convergence = 4.228E-03 Not Generated
|
||||
19 2.417587757331813 0.0 0.00 -10.522499300670 -10.522499300670 -10.522499300670 -8.104911543338 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.830E-03 Not Generated
|
||||
MLWF step 20 Convergence = 2.073E-03 Not Generated
|
||||
20 2.999064347103199 0.0 0.00 -10.766787824435 -10.766787824435 -10.766787824435 -7.767723477332 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 4.065E-03 Not Generated
|
||||
MLWF step 20 Convergence = 5.987E-04 Not Generated
|
||||
21 2.673859722474493 0.0 0.00 -10.997223674309 -10.997223674309 -10.997223674309 -8.323363951835 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.353E-03 Not Generated
|
||||
MLWF step 20 Convergence = 1.765E-03 Not Generated
|
||||
22 1.741809906225920 0.0 0.00 -11.218709618465 -11.218709618465 -11.218709618465 -9.476899712239 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.520E-05 Not Generated
|
||||
MLWF step 20 Convergence = 2.857E-03 Not Generated
|
||||
23 1.337100470983267 0.0 0.00 -11.440746374234 -11.440746374234 -11.440746374234 -10.103645903250 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 17 Convergence = 4.569E-08 Generated
|
||||
MLWF step 20 Convergence = 1.483E-03 Not Generated
|
||||
24 1.525004719900014 0.0 0.00 -11.671590155279 -11.671590155279 -11.671590155279 -10.146585435379 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.430E-05 Not Generated
|
||||
MLWF step 20 Convergence = 1.346E-04 Not Generated
|
||||
25 1.257766263437254 0.0 0.00 -11.909068134333 -11.909068134333 -11.909068134333 -10.651301870896 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 8.594E-06 Not Generated
|
||||
MLWF step 20 Convergence = 2.000E-05 Not Generated
|
||||
26 0.667154922729383 0.0 0.00 -12.147585583772 -12.147585583772 -12.147585583772 -11.480430661043 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 4.681E-05 Not Generated
|
||||
MLWF step 20 Convergence = 1.160E-04 Not Generated
|
||||
27 0.380276955323880 0.0 0.00 -12.384845178218 -12.384845178218 -12.384845178218 -12.004568222894 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 5.993E-05 Not Generated
|
||||
MLWF step 20 Convergence = 9.635E-05 Not Generated
|
||||
28 0.363263472766468 0.0 0.00 -12.619106173675 -12.619106173675 -12.619106173675 -12.255842700908 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 4.737E-05 Not Generated
|
||||
MLWF step 20 Convergence = 4.431E-05 Not Generated
|
||||
29 0.404589814595632 0.0 0.00 -12.847150866430 -12.847150866430 -12.847150866430 -12.442561051835 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.622E-05 Not Generated
|
||||
MLWF step 20 Convergence = 2.211E-05 Not Generated
|
||||
30 0.440081606286840 0.0 0.00 -13.065928309984 -13.065928309984 -13.065928309984 -12.625846703697 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.408E-05 Not Generated
|
||||
MLWF step 19 Convergence = 3.029E-08 Generated
|
||||
31 0.463277050512731 0.0 0.00 -13.273933802027 -13.273933802027 -13.273933802027 -12.810656751514 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.819E-05 Not Generated
|
||||
MLWF step 20 Convergence = 2.036E-05 Not Generated
|
||||
32 0.471626788938777 0.0 0.00 -13.471169179918 -13.471169179918 -13.471169179918 -12.999542390979 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 4.494E-05 Not Generated
|
||||
MLWF step 20 Convergence = 3.213E-05 Not Generated
|
||||
33 0.455101196892276 0.0 0.00 -13.658530402748 -13.658530402748 -13.658530402748 -13.203429205855 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 5.258E-05 Not Generated
|
||||
MLWF step 20 Convergence = 3.106E-05 Not Generated
|
||||
34 0.420979976442654 0.0 0.00 -13.837274422504 -13.837274422504 -13.837274422504 -13.416294446061 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 6.069E-05 Not Generated
|
||||
MLWF step 20 Convergence = 2.370E-05 Not Generated
|
||||
35 0.382725617153909 0.0 0.00 -14.008607027735 -14.008607027735 -14.008607027735 -13.625881410582 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 6.931E-05 Not Generated
|
||||
MLWF step 20 Convergence = 1.517E-05 Not Generated
|
||||
36 0.350422824927876 0.0 0.00 -14.173381427131 -14.173381427131 -14.173381427131 -13.822958602203 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 7.852E-05 Not Generated
|
||||
MLWF step 8 Convergence = 2.180E-08 Generated
|
||||
37 0.310225011088745 0.0 0.00 -14.331941419093 -14.331941419093 -14.331941419093 -14.021716408004 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 8.813E-05 Not Generated
|
||||
MLWF step 20 Convergence = 9.582E-07 Generated
|
||||
38 0.303484288668379 0.0 0.00 -14.484250340808 -14.484250340808 -14.484250340808 -14.180766052139 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 9.750E-05 Not Generated
|
||||
MLWF step 20 Convergence = 6.723E-06 Not Generated
|
||||
39 0.298409964720632 0.0 0.00 -14.629702854911 -14.629702854911 -14.629702854911 -14.331292890191 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.054E-04 Not Generated
|
||||
MLWF step 20 Convergence = 1.911E-05 Not Generated
|
||||
40 0.293256130279810 0.0 0.00 -14.767580418478 -14.767580418478 -14.767580418478 -14.474324288198 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.103E-04 Not Generated
|
||||
MLWF step 20 Convergence = 3.959E-05 Not Generated
|
||||
41 0.287828009240240 0.0 0.00 -14.897247915335 -14.897247915335 -14.897247915335 -14.609419906095 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.103E-04 Not Generated
|
||||
MLWF step 20 Convergence = 7.353E-05 Not Generated
|
||||
42 0.284216976146008 0.0 0.00 -15.018294957356 -15.018294957356 -15.018294957356 -14.734077981210 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.045E-04 Not Generated
|
||||
MLWF step 20 Convergence = 1.319E-04 Not Generated
|
||||
43 0.286784359075076 0.0 0.00 -15.130600943542 -15.130600943542 -15.130600943542 -14.843816584467 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 9.258E-05 Not Generated
|
||||
MLWF step 20 Convergence = 2.381E-04 Not Generated
|
||||
44 0.302894842543941 0.0 0.00 -15.234330006728 -15.234330006728 -15.234330006728 -14.931435164184 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 7.575E-05 Not Generated
|
||||
MLWF step 20 Convergence = 4.380E-04 Not Generated
|
||||
45 0.345637021312157 0.0 0.00 -15.329875266314 -15.329875266314 -15.329875266314 -14.984238245002 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 5.609E-05 Not Generated
|
||||
MLWF step 20 Convergence = 8.044E-04 Not Generated
|
||||
46 0.438925733961805 0.0 0.00 -15.417775934597 -15.417775934597 -15.417775934597 -14.978850200636 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 3.596E-05 Not Generated
|
||||
MLWF step 20 Convergence = 1.395E-03 Not Generated
|
||||
47 0.620876267549311 0.0 0.00 -15.498625377741 -15.498625377741 -15.498625377741 -14.877749110192 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.735E-05 Not Generated
|
||||
MLWF step 20 Convergence = 2.059E-03 Not Generated
|
||||
48 0.924332597965445 0.0 0.00 -15.572967207296 -15.572967207296 -15.572967207296 -14.648634609331 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.453E-06 Not Generated
|
||||
MLWF step 20 Convergence = 2.226E-03 Not Generated
|
||||
49 1.295315776040186 0.0 0.00 -15.641149842133 -15.641149842133 -15.641149842133 -14.345834066093 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 1.173E-05 Not Generated
|
||||
MLWF step 20 Convergence = 1.502E-03 Not Generated
|
||||
|
||||
* Physical Quantities at step: 50
|
||||
Pressure of Nuclei (GPa) 0.00000 50
|
||||
Pressure Total (GPa) -1.16045 50
|
||||
|
||||
Spin contamination: s(s+1)= 1.65 (Slater) 0.98 (Becke) 0.00 (expected)
|
||||
|
||||
|
||||
total energy = -15.70316357962 Hartree a.u.
|
||||
kinetic energy = 10.33481 Hartree a.u.
|
||||
electrostatic energy = -21.85434 Hartree a.u.
|
||||
esr = 0.00155 Hartree a.u.
|
||||
eself = 30.31961 Hartree a.u.
|
||||
pseudopotential energy = -3.35176 Hartree a.u.
|
||||
n-l pseudopotential energy = 2.84265 Hartree a.u.
|
||||
exchange-correlation energy = -3.67453 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-37.76 -22.35 -9.43 -3.85
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 2
|
||||
|
||||
-42.43 -34.36 -23.39 -9.53
|
||||
|
||||
|
||||
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)
|
||||
2.80301755 -6.07205057 1.03582371
|
||||
-6.07205057 0.07185919 0.24717962
|
||||
1.03582371 0.24717962 -6.35622199
|
||||
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 -0.38769432999924E+00 0.19854783688329E+00 0.65523928334727E-01
|
||||
H 0.31645378555445E+00 -0.59797216036017E-01 -0.20596351683779E-01
|
||||
H -0.10350924920911E+00 0.19657075672201E+00 -0.40766240896644E-01
|
||||
|
||||
|
||||
|
||||
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
|
||||
50 1.509540701590408 0.0 0.00 -15.703163579624 -15.703163579624 -15.703163579624 -14.193622878034 0.0000 0.0000 0.0000 0.0000
|
||||
MLWF step 20 Convergence = 2.171E-05 Not Generated
|
||||
MLWF step 20 Convergence = 5.195E-04 Not Generated
|
||||
|
||||
writing restart file (with schema): ./h2o_51.save/
|
||||
restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
|
||||
Averaged Physical Quantities
|
||||
accumulated this run
|
||||
ekinc : 1.74311 1.74311 (AU)
|
||||
ekin : 7.87553 7.87553 (AU)
|
||||
epot : -20.27177 -20.27177 (AU)
|
||||
total energy : -9.70293 -9.70293 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -9.70293 -9.70293 (AU)
|
||||
econs : -9.70293 -9.70293 (AU)
|
||||
pressure : 18.62505 18.62505 (Gpa)
|
||||
volume : 1728.00000 1728.00000 (AU)
|
||||
|
||||
|
||||
|
||||
Called by MAIN_LOOP:
|
||||
initialize : 0.31s CPU 0.32s WALL ( 1 calls)
|
||||
main_loop : 3.72s CPU 3.86s WALL ( 50 calls)
|
||||
cpr_total : 4.01s CPU 4.15s WALL ( 1 calls)
|
||||
|
||||
Called by INIT_RUN:
|
||||
|
||||
Called by CPR:
|
||||
cpr_md : 4.01s CPU 4.15s WALL ( 50 calls)
|
||||
move_electro : 3.67s CPU 3.81s WALL ( 50 calls)
|
||||
wf_close_opt : 0.28s CPU 0.28s WALL ( 50 calls)
|
||||
|
||||
Called by WANNIER_MODULES:
|
||||
wf_init : 0.07s CPU 0.07s WALL ( 1 calls)
|
||||
wf_close_opt : 0.28s CPU 0.28s WALL ( 50 calls)
|
||||
wf_1 : 0.13s CPU 0.13s WALL ( 50 calls)
|
||||
wf_2 : 0.15s CPU 0.15s WALL ( 50 calls)
|
||||
|
||||
Called by move_electrons:
|
||||
rhoofr : 0.48s CPU 0.50s WALL ( 51 calls)
|
||||
vofrho : 3.00s CPU 3.13s WALL ( 51 calls)
|
||||
dforce : 0.25s CPU 0.25s WALL ( 204 calls)
|
||||
calphi : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
Called by ortho:
|
||||
ortho_iter : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
rsg : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
rhoset : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
sigset : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
tauset : 0.00s CPU 0.00s WALL ( 102 calls)
|
||||
ortho : 0.02s CPU 0.02s WALL ( 51 calls)
|
||||
updatc : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
|
||||
Small boxes:
|
||||
|
||||
Low-level routines:
|
||||
prefor : 0.00s CPU 0.00s WALL ( 51 calls)
|
||||
nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
nlsm1 : 0.00s CPU 0.00s WALL ( 52 calls)
|
||||
nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
fft : 0.74s CPU 0.77s WALL ( 664 calls)
|
||||
ffts : 0.11s CPU 0.11s WALL ( 102 calls)
|
||||
fftw : 0.30s CPU 0.31s WALL ( 612 calls)
|
||||
fft_scatt_xy : 0.20s CPU 0.20s WALL ( 1378 calls)
|
||||
fft_scatt_yz : 0.50s CPU 0.51s WALL ( 1378 calls)
|
||||
betagx : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
nlinit : 0.15s CPU 0.15s WALL ( 1 calls)
|
||||
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
newnlinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
from_scratch : 0.07s CPU 0.08s WALL ( 1 calls)
|
||||
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 52 calls)
|
||||
exch_corr : 2.52s CPU 2.62s WALL ( 51 calls)
|
||||
|
||||
|
||||
CP : 4.33s CPU 4.48s WALL
|
||||
|
||||
|
||||
This run was terminated on: 12:25:31 29Jun2021
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,57 @@
|
|||
&control
|
||||
title = ' Water Molecule ',
|
||||
calculation = 'cp-wf',
|
||||
restart_mode = 'from_scratch',
|
||||
ndr = 51,
|
||||
ndw = 51,
|
||||
nstep = 50,
|
||||
iprint = 50,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 5.0d0,
|
||||
etot_conv_thr = 1.d-6,
|
||||
ekin_conv_thr = 1.d-4,
|
||||
prefix = 'h2o'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
&system
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0,
|
||||
celldm(2) = 1.0,
|
||||
celldm(3) = 1.0,
|
||||
celldm(4) = 0.0,
|
||||
celldm(5) = 0.0,
|
||||
celldm(6) = 0.0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
nbnd = 4,
|
||||
ecutwfc = 40.0,
|
||||
/
|
||||
&electrons
|
||||
emass = 400.d0,
|
||||
emass_cutoff = 2.5d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'damp',
|
||||
electron_damping = 0.2
|
||||
/
|
||||
&ions
|
||||
ion_dynamics = 'none',
|
||||
/
|
||||
&WANNIER
|
||||
nit = 60,
|
||||
calwf = 3,
|
||||
tolw = 1.D-6,
|
||||
nsteps = 20,
|
||||
adapt = .FALSE.
|
||||
wfdt = 4.D0,
|
||||
wf_q = 500,
|
||||
wf_friction = 0.3D0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.blyp-mt.UPF
|
||||
H 1.00d0 H.blyp-vbc.UPF
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.0099 0.0099 0.0000 0 0 0
|
||||
H 1.8325 -0.2243 -0.0001 1 1 1
|
||||
H -0.2243 1.8325 0.0002 1 1 1
|
||||
|
|
@ -0,0 +1,58 @@
|
|||
&control
|
||||
title = ' Water Molecule ',
|
||||
calculation = 'cp-wf',
|
||||
restart_mode = 'from_scratch',
|
||||
ndr = 51,
|
||||
ndw = 51,
|
||||
nstep = 50,
|
||||
iprint = 50,
|
||||
isave = 50,
|
||||
tstress = .TRUE.,
|
||||
tprnfor = .TRUE.,
|
||||
dt = 5.0d0,
|
||||
etot_conv_thr = 1.d-6,
|
||||
ekin_conv_thr = 1.d-4,
|
||||
prefix = 'h2o'
|
||||
verbosity = 'medium'
|
||||
/
|
||||
&system
|
||||
ibrav = 14,
|
||||
celldm(1) = 12.0,
|
||||
celldm(2) = 1.0,
|
||||
celldm(3) = 1.0,
|
||||
celldm(4) = 0.0,
|
||||
celldm(5) = 0.0,
|
||||
celldm(6) = 0.0,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
nbnd = 4,
|
||||
ecutwfc = 40.0,
|
||||
nspin = 2
|
||||
/
|
||||
&electrons
|
||||
emass = 400.d0,
|
||||
emass_cutoff = 2.5d0,
|
||||
orthogonalization = 'ortho',
|
||||
electron_dynamics = 'damp',
|
||||
electron_damping = 0.2
|
||||
/
|
||||
&ions
|
||||
ion_dynamics = 'none',
|
||||
/
|
||||
&WANNIER
|
||||
nit = 60,
|
||||
calwf = 3,
|
||||
tolw = 1.D-6,
|
||||
nsteps = 20,
|
||||
adapt = .FALSE.
|
||||
wfdt = 4.D0,
|
||||
wf_q = 500,
|
||||
wf_friction = 0.3D0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.blyp-mt.UPF
|
||||
H 1.00d0 H.blyp-vbc.UPF
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.0099 0.0099 0.0000 0 0 0
|
||||
H 1.8325 -0.2243 -0.0001 1 1 1
|
||||
H -0.2243 1.8325 0.0002 1 1 1
|
||||
Loading…
Reference in New Issue