mirror of https://gitlab.com/QEF/q-e.git
1028 lines
50 KiB
Plaintext
1028 lines
50 KiB
Plaintext
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 nspin1.in
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Program CP v.6.7GPU starts on 8Jun2021 at 20:32:58
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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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Reading input from 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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WARNING: libxc functional with ID 263 depends
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on external parameters: check the user_guide of
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QE if you need to modify them or to check their
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default values.
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= SCAN
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( 0 0 0 0 0 263 267)
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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 = 400
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Print out every 1 MD Steps
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Reads from unit = 50
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Writes to unit = 50
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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 = 1
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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 = 0.1000 , 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= SCAN
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( 0 0 0 0 0 263 267)
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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 = 1 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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Using LIBXC version = 5 1 2
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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) 134.62201 0
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.976676698063918 0.0 0.00 10.641917608463 10.641917608463 10.641917608463 11.618594306526 0.0000 0.0000 0.0000 0.0000
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2 2.769476551838710 0.0 0.00 8.091141236855 8.091141236855 8.091141236855 10.860617788693 0.0000 0.0000 0.0000 0.0000
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3 5.068181445878535 0.0 0.00 4.285678752337 4.285678752337 4.285678752337 9.353860198216 0.0000 0.0000 0.0000 0.0000
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4 7.573388823160607 0.0 0.00 -0.684595316089 -0.684595316089 -0.684595316089 6.888793507071 0.0000 0.0000 0.0000 0.0000
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5 8.983865966002657 0.0 0.00 -5.704085232082 -5.704085232082 -5.704085232082 3.279780733920 0.0000 0.0000 0.0000 0.0000
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6 7.556239448098186 0.0 0.00 -7.510730678142 -7.510730678142 -7.510730678142 0.045508769956 0.0000 0.0000 0.0000 0.0000
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7 4.656413447176853 0.0 0.00 -6.738792289751 -6.738792289751 -6.738792289751 -2.082378842574 0.0000 0.0000 0.0000 0.0000
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8 2.923694207388811 0.0 0.00 -6.451833209580 -6.451833209580 -6.451833209580 -3.528139002191 0.0000 0.0000 0.0000 0.0000
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9 2.654159559626256 0.0 0.00 -7.350770760790 -7.350770760790 -7.350770760790 -4.696611201164 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 10
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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) 37.53221 10
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Pressure of Nuclei (GPa) 0.00000 10
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Pressure Total (GPa) 37.53221 10
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total energy = -8.83134487628 Hartree a.u.
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kinetic energy = 7.99778 Hartree a.u.
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electrostatic energy = -15.95894 Hartree a.u.
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esr = 0.00155 Hartree a.u.
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eself = 30.31961 Hartree a.u.
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pseudopotential energy = -2.26180 Hartree a.u.
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n-l pseudopotential energy = 3.84598 Hartree a.u.
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exchange-correlation energy = -2.45437 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-79.12 -17.43 -7.61 -1.26
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CELL_PARAMETERS
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12.00000000 0.00000000 0.00000000
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0.00000000 12.00000000 0.00000000
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0.00000000 0.00000000 12.00000000
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System Density [g/cm^3] : 0.1167302083
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.000000
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Total stress (GPa)
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49.82878227 -3.73378478 -1.14397176
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-3.73378478 42.56333661 -0.60935241
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-1.14397176 -0.60935241 20.20451265
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ATOMIC_POSITIONS
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O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
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H 0.18325000000000E+01 -0.22430000000000E+00 -0.10000000000000E-03
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H -0.22430000000000E+00 0.18325000000000E+01 0.20000000000000E-03
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ATOMIC_VELOCITIES
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O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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Forces acting on atoms (au):
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O -0.78966049276050E+00 0.89123205619766E+00 0.21974967597028E+00
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H 0.96157161220121E+00 -0.18100182485806E+00 0.42159759873137E-02
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H -0.23052877662714E+00 0.95524769161983E+00 0.28120046021213E+00
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 0.00E+00 0.0000E+00
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2 0.00E+00 0.0000E+00
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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10 2.922966438406709 0.0 0.00 -8.831344876283 -8.831344876283 -8.831344876283 -5.908378437877 0.0000 0.0000 0.0000 0.0000
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11 2.951569069965498 0.0 0.00 -10.072434623450 -10.072434623450 -10.072434623450 -7.120865553484 0.0000 0.0000 0.0000 0.0000
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12 2.604932765490441 0.0 0.00 -10.810292587326 -10.810292587326 -10.810292587326 -8.205359821836 0.0000 0.0000 0.0000 0.0000
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13 2.168629530880215 0.0 0.00 -11.298046386907 -11.298046386907 -11.298046386907 -9.129416856027 0.0000 0.0000 0.0000 0.0000
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14 1.847235171337253 0.0 0.00 -11.770052152032 -11.770052152032 -11.770052152032 -9.922816980695 0.0000 0.0000 0.0000 0.0000
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15 1.643850787742709 0.0 0.00 -12.267822860485 -12.267822860485 -12.267822860485 -10.623972072742 0.0000 0.0000 0.0000 0.0000
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16 1.490927332402684 0.0 0.00 -12.745439109601 -12.745439109601 -12.745439109601 -11.254511777198 0.0000 0.0000 0.0000 0.0000
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17 1.347869718894004 0.0 0.00 -13.169849522340 -13.169849522340 -13.169849522340 -11.821979803446 0.0000 0.0000 0.0000 0.0000
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18 1.214009555890715 0.0 0.00 -13.545596352111 -13.545596352111 -13.545596352111 -12.331586796220 0.0000 0.0000 0.0000 0.0000
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19 1.100940887819862 0.0 0.00 -13.893293557486 -13.893293557486 -13.893293557486 -12.792352669666 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 20
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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) 6.73171 20
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Pressure of Nuclei (GPa) 0.00000 20
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Pressure Total (GPa) 6.73171 20
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total energy = -14.22467207306 Hartree a.u.
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kinetic energy = 9.92137 Hartree a.u.
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electrostatic energy = -20.74329 Hartree a.u.
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esr = 0.00155 Hartree a.u.
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eself = 30.31961 Hartree a.u.
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pseudopotential energy = -3.02013 Hartree a.u.
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n-l pseudopotential energy = 3.01119 Hartree a.u.
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exchange-correlation energy = -3.39381 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-43.02 -26.89 -8.55 -3.61
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CELL_PARAMETERS
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12.00000000 0.00000000 0.00000000
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0.00000000 12.00000000 0.00000000
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0.00000000 0.00000000 12.00000000
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System Density [g/cm^3] : 0.1167302083
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.000000
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Total stress (GPa)
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14.35177331 -12.58481826 1.93962642
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-12.58481826 9.51271586 3.41544974
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1.93962642 3.41544974 -3.66937083
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ATOMIC_POSITIONS
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O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
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H 0.18325000000000E+01 -0.22430000000000E+00 -0.10000000000000E-03
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H -0.22430000000000E+00 0.18325000000000E+01 0.20000000000000E-03
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ATOMIC_VELOCITIES
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O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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Forces acting on atoms (au):
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O -0.17220628936166E+00 0.19929639645658E+00 0.40251840497644E+00
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H 0.45986264033502E+00 -0.48709401240816E+00 -0.82763100531945E-01
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H -0.26938342831127E+00 0.24210732187523E+00 -0.42606486722290E-01
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 0.00E+00 0.0000E+00
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2 0.00E+00 0.0000E+00
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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20 1.011000429822359 0.0 0.00 -14.224672073063 -14.224672073063 -14.224672073063 -13.213671643241 0.0000 0.0000 0.0000 0.0000
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21 0.936522979206048 0.0 0.00 -14.539541424914 -14.539541424914 -14.539541424914 -13.603018445708 0.0000 0.0000 0.0000 0.0000
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22 0.867084456060289 0.0 0.00 -14.830887023948 -14.830887023948 -14.830887023948 -13.963802567888 0.0000 0.0000 0.0000 0.0000
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23 0.795368586143047 0.0 0.00 -15.091603049981 -15.091603049981 -15.091603049981 -14.296234463838 0.0000 0.0000 0.0000 0.0000
|
|
24 0.718985409980199 0.0 0.00 -15.317821060754 -15.317821060754 -15.317821060754 -14.598835650774 0.0000 0.0000 0.0000 0.0000
|
|
25 0.639144894127577 0.0 0.00 -15.509097062670 -15.509097062670 -15.509097062670 -14.869952168542 0.0000 0.0000 0.0000 0.0000
|
|
26 0.558629915735521 0.0 0.00 -15.667501751289 -15.667501751289 -15.667501751289 -15.108871835554 0.0000 0.0000 0.0000 0.0000
|
|
27 0.480910192848750 0.0 0.00 -15.796629820773 -15.796629820773 -15.796629820773 -15.315719627924 0.0000 0.0000 0.0000 0.0000
|
|
28 0.410259025989373 0.0 0.00 -15.903153903520 -15.903153903520 -15.903153903520 -15.492894877531 0.0000 0.0000 0.0000 0.0000
|
|
29 0.349924286548703 0.0 0.00 -15.993720623537 -15.993720623537 -15.993720623537 -15.643796336988 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 30
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
Total Electronic Pressure (GPa) -0.60026 30
|
|
Pressure of Nuclei (GPa) 0.00000 30
|
|
Pressure Total (GPa) -0.60026 30
|
|
|
|
|
|
total energy = -16.07473936277 Hartree a.u.
|
|
kinetic energy = 12.26982 Hartree a.u.
|
|
electrostatic energy = -22.79221 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.69912 Hartree a.u.
|
|
n-l pseudopotential energy = 2.05638 Hartree a.u.
|
|
exchange-correlation energy = -3.90961 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-32.18 -19.19 -12.76 -4.51
|
|
|
|
|
|
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)
|
|
5.04264677 -6.88500210 -0.88884356
|
|
-6.88500210 0.97455061 -0.19725419
|
|
-0.88884356 -0.19725419 -7.81799038
|
|
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 -0.51661893644456E+00 -0.34701211755819E+00 -0.13310928571055E+00
|
|
H 0.19406979081771E+00 -0.14307536719373E+00 -0.17278682333381E-01
|
|
H -0.10642867137640E+00 0.12489782922535E+00 -0.41500528082036E-02
|
|
|
|
|
|
|
|
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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
30 0.301729344509331 0.0 0.00 -16.074739362771 -16.074739362771 -16.074739362771 -15.773010018262 0.0000 0.0000 0.0000 0.0000
|
|
31 0.266401752350557 0.0 0.00 -16.152143226169 -16.152143226169 -16.152143226169 -15.885741473818 0.0000 0.0000 0.0000 0.0000
|
|
32 0.243021476854349 0.0 0.00 -16.229941670150 -16.229941670150 -16.229941670150 -15.986920193296 0.0000 0.0000 0.0000 0.0000
|
|
33 0.229816842525870 0.0 0.00 -16.310877110482 -16.310877110482 -16.310877110482 -16.081060267956 0.0000 0.0000 0.0000 0.0000
|
|
34 0.224149439369674 0.0 0.00 -16.395876951850 -16.395876951850 -16.395876951850 -16.171727512480 0.0000 0.0000 0.0000 0.0000
|
|
35 0.222299866257488 0.0 0.00 -16.483499675787 -16.483499675787 -16.483499675787 -16.261199809530 0.0000 0.0000 0.0000 0.0000
|
|
36 0.220669716705492 0.0 0.00 -16.570680917648 -16.570680917648 -16.570680917648 -16.350011200942 0.0000 0.0000 0.0000 0.0000
|
|
37 0.216545398147042 0.0 0.00 -16.654345561306 -16.654345561306 -16.654345561306 -16.437800163159 0.0000 0.0000 0.0000 0.0000
|
|
38 0.208037131853450 0.0 0.00 -16.731107077966 -16.731107077966 -16.731107077966 -16.523069946112 0.0000 0.0000 0.0000 0.0000
|
|
39 0.194199815223368 0.0 0.00 -16.797979776203 -16.797979776203 -16.797979776203 -16.603779960980 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 40
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
Total Electronic Pressure (GPa) -7.76417 40
|
|
Pressure of Nuclei (GPa) 0.00000 40
|
|
Pressure Total (GPa) -7.76417 40
|
|
|
|
|
|
total energy = -16.85305127677 Hartree a.u.
|
|
kinetic energy = 12.16757 Hartree a.u.
|
|
electrostatic energy = -23.09824 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.67159 Hartree a.u.
|
|
n-l pseudopotential energy = 1.91703 Hartree a.u.
|
|
exchange-correlation energy = -4.16783 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.44 -13.54 -10.10 -7.89
|
|
|
|
|
|
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)
|
|
-8.49463408 -0.21218199 0.03073093
|
|
-0.21218199 -7.46494487 -0.20609839
|
|
0.03073093 -0.20609839 -7.33292005
|
|
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 -0.11871380141296E+00 -0.84922198677164E-01 0.16894467406011E-01
|
|
H -0.61755654328153E-01 -0.14747452554087E-01 -0.55389411797801E-02
|
|
H -0.21538629336199E-01 -0.50232609713275E-01 -0.22621203717773E-02
|
|
|
|
|
|
|
|
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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
40 0.175262402269831 0.0 0.00 -16.853051276772 -16.853051276772 -16.853051276772 -16.677788874503 0.0000 0.0000 0.0000 0.0000
|
|
41 0.152441851782714 0.0 0.00 -16.895699720821 -16.895699720821 -16.895699720821 -16.743257869039 0.0000 0.0000 0.0000 0.0000
|
|
42 0.127487795260971 0.0 0.00 -16.926516821912 -16.926516821912 -16.926516821912 -16.799029026651 0.0000 0.0000 0.0000 0.0000
|
|
43 0.102447383987390 0.0 0.00 -16.947094350237 -16.947094350237 -16.947094350237 -16.844646966250 0.0000 0.0000 0.0000 0.0000
|
|
44 0.079339558357125 0.0 0.00 -16.959922889135 -16.959922889135 -16.959922889135 -16.880583330777 0.0000 0.0000 0.0000 0.0000
|
|
45 0.059671963031110 0.0 0.00 -16.967684469448 -16.967684469448 -16.967684469448 -16.908012506417 0.0000 0.0000 0.0000 0.0000
|
|
46 0.044058486699981 0.0 0.00 -16.972538125789 -16.972538125789 -16.972538125789 -16.928479639089 0.0000 0.0000 0.0000 0.0000
|
|
47 0.032312977909390 0.0 0.00 -16.975890191220 -16.975890191220 -16.975890191220 -16.943577213311 0.0000 0.0000 0.0000 0.0000
|
|
48 0.023764458969252 0.0 0.00 -16.978455706379 -16.978455706379 -16.978455706379 -16.954691247410 0.0000 0.0000 0.0000 0.0000
|
|
49 0.017589366712794 0.0 0.00 -16.980497829284 -16.980497829284 -16.980497829284 -16.962908462571 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 50
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
Total Electronic Pressure (GPa) -7.88849 50
|
|
Pressure of Nuclei (GPa) 0.00000 50
|
|
Pressure Total (GPa) -7.88849 50
|
|
|
|
|
|
total energy = -16.98209837432 Hartree a.u.
|
|
kinetic energy = 11.73026 Hartree a.u.
|
|
electrostatic energy = -23.04783 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.66180 Hartree a.u.
|
|
n-l pseudopotential energy = 2.15929 Hartree a.u.
|
|
exchange-correlation energy = -4.16202 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.65 -13.27 -10.00 -7.33
|
|
|
|
|
|
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)
|
|
-6.72193635 -0.05432375 0.06375517
|
|
-0.05432375 -7.28142529 0.05989866
|
|
0.06375517 0.05989866 -9.66211518
|
|
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 0.67232360589679E-01 0.37835591902663E-01 0.51418695893467E-02
|
|
H 0.40325580816069E-01 -0.92262333217877E-02 -0.90083076178034E-03
|
|
H 0.84005072339489E-03 0.34225873759521E-01 -0.22200651406730E-02
|
|
|
|
|
|
|
|
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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
50 0.013081768766836 0.0 0.00 -16.982098374315 -16.982098374315 -16.982098374315 -16.969016605548 0.0000 0.0000 0.0000 0.0000
|
|
51 0.009774347582881 0.0 0.00 -16.983335833718 -16.983335833718 -16.983335833718 -16.973561486135 0.0000 0.0000 0.0000 0.0000
|
|
52 0.007389611937598 0.0 0.00 -16.984345135302 -16.984345135302 -16.984345135302 -16.976955523364 0.0000 0.0000 0.0000 0.0000
|
|
53 0.005736336329720 0.0 0.00 -16.985279860968 -16.985279860968 -16.985279860968 -16.979543524638 0.0000 0.0000 0.0000 0.0000
|
|
54 0.004653568324362 0.0 0.00 -16.986249974414 -16.986249974414 -16.986249974414 -16.981596406090 0.0000 0.0000 0.0000 0.0000
|
|
55 0.003980545909874 0.0 0.00 -16.987291104163 -16.987291104163 -16.987291104163 -16.983310558253 0.0000 0.0000 0.0000 0.0000
|
|
56 0.003559070406415 0.0 0.00 -16.988374850424 -16.988374850424 -16.988374850424 -16.984815780017 0.0000 0.0000 0.0000 0.0000
|
|
57 0.003260698763046 0.0 0.00 -16.989440507860 -16.989440507860 -16.989440507860 -16.986179809097 0.0000 0.0000 0.0000 0.0000
|
|
58 0.002997587962262 0.0 0.00 -16.990427544405 -16.990427544405 -16.990427544405 -16.987429956443 0.0000 0.0000 0.0000 0.0000
|
|
59 0.002726075700777 0.0 0.00 -16.991297426015 -16.991297426015 -16.991297426015 -16.988571350314 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 60
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
Total Electronic Pressure (GPa) -8.64617 60
|
|
Pressure of Nuclei (GPa) 0.00000 60
|
|
Pressure Total (GPa) -8.64617 60
|
|
|
|
|
|
total energy = -16.99203720360 Hartree a.u.
|
|
kinetic energy = 11.79721 Hartree a.u.
|
|
electrostatic energy = -23.04156 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.64021 Hartree a.u.
|
|
n-l pseudopotential energy = 2.06854 Hartree a.u.
|
|
exchange-correlation energy = -4.17603 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.22 -13.21 -9.31 -7.13
|
|
|
|
|
|
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)
|
|
-8.18620087 -0.36984859 -0.04053045
|
|
-0.36984859 -8.03395613 0.01029013
|
|
-0.04053045 0.01029013 -9.71833839
|
|
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 -0.36533367933898E-01 -0.22164369764503E-01 -0.36740538979526E-02
|
|
H 0.76993256901333E-02 0.68346902544576E-02 -0.24256959220363E-03
|
|
H 0.43155438332510E-02 0.81170407966536E-02 -0.21570300675266E-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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
60 0.002437116789509 0.0 0.00 -16.992037203598 -16.992037203598 -16.992037203598 -16.989600086809 0.0000 0.0000 0.0000 0.0000
|
|
61 0.002138509398556 0.0 0.00 -16.992651131401 -16.992651131401 -16.992651131401 -16.990512622002 0.0000 0.0000 0.0000 0.0000
|
|
62 0.001841357610428 0.0 0.00 -16.993149262807 -16.993149262807 -16.993149262807 -16.991307905197 0.0000 0.0000 0.0000 0.0000
|
|
63 0.001553290040384 0.0 0.00 -16.993541187719 -16.993541187719 -16.993541187719 -16.991987897678 0.0000 0.0000 0.0000 0.0000
|
|
64 0.001275457324326 0.0 0.00 -16.993835820930 -16.993835820930 -16.993835820930 -16.992560363605 0.0000 0.0000 0.0000 0.0000
|
|
65 0.001013678353297 0.0 0.00 -16.994044365787 -16.994044365787 -16.994044365787 -16.993030687434 0.0000 0.0000 0.0000 0.0000
|
|
66 0.000782195492766 0.0 0.00 -16.994184289057 -16.994184289057 -16.994184289057 -16.993402093564 0.0000 0.0000 0.0000 0.0000
|
|
67 0.000591945796158 0.0 0.00 -16.994276698363 -16.994276698363 -16.994276698363 -16.993684752567 0.0000 0.0000 0.0000 0.0000
|
|
68 0.000445140759594 0.0 0.00 -16.994340375050 -16.994340375050 -16.994340375050 -16.993895234291 0.0000 0.0000 0.0000 0.0000
|
|
69 0.000336701537858 0.0 0.00 -16.994388184768 -16.994388184768 -16.994388184768 -16.994051483230 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 70
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
Total Electronic Pressure (GPa) -8.35854 70
|
|
Pressure of Nuclei (GPa) 0.00000 70
|
|
Pressure Total (GPa) -8.35854 70
|
|
|
|
|
|
total energy = -16.99442676577 Hartree a.u.
|
|
kinetic energy = 11.85147 Hartree a.u.
|
|
electrostatic energy = -23.07048 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65869 Hartree a.u.
|
|
n-l pseudopotential energy = 2.06959 Hartree a.u.
|
|
exchange-correlation energy = -4.18632 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.07 -13.02 -9.32 -7.01
|
|
|
|
|
|
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)
|
|
-7.85079662 -0.19085762 0.01752107
|
|
-0.19085762 -7.87385219 -0.00589046
|
|
0.01752107 -0.00589046 -9.35097332
|
|
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 -0.35971822175396E-02 -0.68200871913031E-02 0.14750418052085E-02
|
|
H 0.52284082618471E-02 0.31998971157800E-02 0.61173807962521E-05
|
|
H 0.29665783892784E-02 0.54338630807229E-02 0.20633632712887E-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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
70 0.000258349883086 0.0 0.00 -16.994426765766 -16.994426765766 -16.994426765766 -16.994168415882 0.0000 0.0000 0.0000 0.0000
|
|
71 0.000201328146125 0.0 0.00 -16.994458338202 -16.994458338202 -16.994458338202 -16.994257010056 0.0000 0.0000 0.0000 0.0000
|
|
72 0.000158307788289 0.0 0.00 -16.994483309432 -16.994483309432 -16.994483309432 -16.994325001644 0.0000 0.0000 0.0000 0.0000
|
|
73 0.000124517339679 0.0 0.00 -16.994502274396 -16.994502274396 -16.994502274396 -16.994377757057 0.0000 0.0000 0.0000 0.0000
|
|
74 0.000097805890729 0.0 0.00 -16.994516903041 -16.994516903041 -16.994516903041 -16.994419097150 0.0000 0.0000 0.0000 0.0000
|
|
75 0.000077407882757 0.0 0.00 -16.994529416252 -16.994529416252 -16.994529416252 -16.994452008369 0.0000 0.0000 0.0000 0.0000
|
|
76 0.000062723847345 0.0 0.00 -16.994541726003 -16.994541726003 -16.994541726003 -16.994479002156 0.0000 0.0000 0.0000 0.0000
|
|
77 0.000052632395695 0.0 0.00 -16.994554790271 -16.994554790271 -16.994554790271 -16.994502157875 0.0000 0.0000 0.0000 0.0000
|
|
78 0.000045805118378 0.0 0.00 -16.994568552742 -16.994568552742 -16.994568552742 -16.994522747624 0.0000 0.0000 0.0000 0.0000
|
|
79 0.000041085775800 0.0 0.00 -16.994582394160 -16.994582394160 -16.994582394160 -16.994541308384 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 80
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
Total Electronic Pressure (GPa) -8.47328 80
|
|
Pressure of Nuclei (GPa) 0.00000 80
|
|
Pressure Total (GPa) -8.47328 80
|
|
|
|
|
|
total energy = -16.99459558277 Hartree a.u.
|
|
kinetic energy = 11.82939 Hartree a.u.
|
|
electrostatic energy = -23.05926 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65169 Hartree a.u.
|
|
n-l pseudopotential energy = 2.07029 Hartree a.u.
|
|
exchange-correlation energy = -4.18332 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.12 -13.03 -9.35 -7.03
|
|
|
|
|
|
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)
|
|
-7.94787696 -0.20685368 -0.00272296
|
|
-0.20685368 -7.95096407 0.00334791
|
|
-0.00272296 0.00334791 -9.52100489
|
|
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 -0.14687385001219E-01 -0.14553044223108E-01 0.37105647214182E-04
|
|
H 0.67471636638887E-02 0.27085307857015E-02 0.13858042639334E-03
|
|
H 0.30103239519239E-02 0.66135021376915E-02 0.11278769402983E-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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
80 0.000037449728168 0.0 0.00 -16.994595582768 -16.994595582768 -16.994595582768 -16.994558133040 0.0000 0.0000 0.0000 0.0000
|
|
81 0.000034181887924 0.0 0.00 -16.994607531836 -16.994607531836 -16.994607531836 -16.994573349948 0.0000 0.0000 0.0000 0.0000
|
|
82 0.000030875923345 0.0 0.00 -16.994617885441 -16.994617885441 -16.994617885441 -16.994587009518 0.0000 0.0000 0.0000 0.0000
|
|
83 0.000027417628721 0.0 0.00 -16.994626518994 -16.994626518994 -16.994626518994 -16.994599101366 0.0000 0.0000 0.0000 0.0000
|
|
84 0.000023870952564 0.0 0.00 -16.994633497366 -16.994633497366 -16.994633497366 -16.994609626414 0.0000 0.0000 0.0000 0.0000
|
|
85 0.000020362162499 0.0 0.00 -16.994638932096 -16.994638932096 -16.994638932096 -16.994618569933 0.0000 0.0000 0.0000 0.0000
|
|
86 0.000016981572077 0.0 0.00 -16.994642965067 -16.994642965067 -16.994642965067 -16.994625983495 0.0000 0.0000 0.0000 0.0000
|
|
87 0.000013785793145 0.0 0.00 -16.994645755681 -16.994645755681 -16.994645755681 -16.994631969888 0.0000 0.0000 0.0000 0.0000
|
|
88 0.000010845342352 0.0 0.00 -16.994647518809 -16.994647518809 -16.994647518809 -16.994636673467 0.0000 0.0000 0.0000 0.0000
|
|
89 0.000008249990426 0.0 0.00 -16.994648504550 -16.994648504550 -16.994648504550 -16.994640254560 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.824999D-05 0.1D-03 0.985741D-06 0.1D-05 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
|
|
* Physical Quantities at step: 90
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 8.000000 in r-space = 8.000000
|
|
Total Electronic Pressure (GPa) -8.45394 90
|
|
Pressure of Nuclei (GPa) 0.00000 90
|
|
Pressure Total (GPa) -8.45394 90
|
|
|
|
|
|
total energy = -16.99464899324 Hartree a.u.
|
|
kinetic energy = 11.83277 Hartree a.u.
|
|
electrostatic energy = -23.06108 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65297 Hartree a.u.
|
|
n-l pseudopotential energy = 2.06999 Hartree a.u.
|
|
exchange-correlation energy = -4.18336 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.12 -13.05 -9.35 -7.03
|
|
|
|
|
|
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)
|
|
-7.93763343 -0.21286383 -0.00164447
|
|
-0.21286383 -7.93329293 -0.00197250
|
|
-0.00164447 -0.00197250 -9.49090684
|
|
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 -0.10968917309198E-01 -0.10790866294939E-01 -0.23597689949460E-03
|
|
H 0.66307648675850E-02 0.31656113258786E-02 -0.28728062438558E-04
|
|
H 0.31038370626671E-02 0.66857839619024E-02 -0.53303652455471E-04
|
|
|
|
|
|
|
|
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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
90 0.000006093541473 0.0 0.00 -16.994648993236 -16.994648993236 -16.994648993236 -16.994642899695 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.609354D-05 0.1D-03 0.488686D-06 0.1D-05 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
|
|
writing restart file (with schema): ./h2o_50.save/
|
|
restart : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.80483 0.80483 (AU)
|
|
ekin : 10.95869 10.95869 (AU)
|
|
epot : -27.75709 -27.75709 (AU)
|
|
total energy : -14.59167 -14.59167 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -14.59167 -14.59167 (AU)
|
|
econs : -14.59167 -14.59167 (AU)
|
|
pressure : 2.11579 2.11579 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.22s CPU 0.23s WALL ( 1 calls)
|
|
main_loop : 6.58s CPU 6.85s WALL ( 90 calls)
|
|
cpr_total : 6.58s CPU 6.86s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 6.58s CPU 6.86s WALL ( 90 calls)
|
|
move_electro : 6.51s CPU 6.78s WALL ( 90 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.22s CPU 2.26s WALL ( 91 calls)
|
|
vofrho : 3.55s CPU 3.78s WALL ( 91 calls)
|
|
dforce : 0.79s CPU 0.79s WALL ( 182 calls)
|
|
calphi : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 91 calls)
|
|
rhoset : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
sigset : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
tauset : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
ortho : 0.02s CPU 0.02s WALL ( 91 calls)
|
|
updatc : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
nlfq : 0.01s CPU 0.01s WALL ( 91 calls)
|
|
nlsm1 : 0.00s CPU 0.00s WALL ( 92 calls)
|
|
nlsm2 : 0.01s CPU 0.01s WALL ( 91 calls)
|
|
fft : 0.86s CPU 0.91s WALL ( 911 calls)
|
|
ffts : 0.38s CPU 0.38s WALL ( 364 calls)
|
|
fftw : 1.03s CPU 1.05s WALL ( 2184 calls)
|
|
fft_scatt_xy : 0.47s CPU 0.48s WALL ( 3459 calls)
|
|
fft_scatt_yz : 0.87s CPU 0.89s WALL ( 3459 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 : 0.01s CPU 0.01s 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 ( 92 calls)
|
|
exch_corr : 2.54s CPU 2.75s WALL ( 91 calls)
|
|
|
|
|
|
CP : 6.81s CPU 7.09s WALL
|
|
|
|
|
|
This run was terminated on: 20:33: 5 8Jun2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|