mirror of https://gitlab.com/QEF/q-e.git
1437 lines
69 KiB
Plaintext
1437 lines
69 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 nspin2.in
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Program CP v.6.7GPU starts on 8Jun2021 at 20:33: 5
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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 nspin2.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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Local Spin Density calculation
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Number of Electrons= 8
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Spins up = 4, occupations:
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1.00 1.00 1.00 1.00
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Spins down = 4, occupations:
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1.00 1.00 1.00 1.00
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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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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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spin = 1 nbnd = 4
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1.00 1.00 1.00 1.00
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spin = 2 nbnd = 4
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1.00 1.00 1.00 1.00
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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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spin up
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in g-space = 4.000000 in r-space = 4.000000
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spin down
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in g-space = 4.000000 in r-space = 4.000000
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.560123495352946 0.0 0.00 11.266591897087 11.266591897087 11.266591897087 11.826715392440 0.0000 0.0000 0.0000 0.0000
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2 1.604072280639517 0.0 0.00 9.782405495265 9.782405495265 9.782405495265 11.386477775905 0.0000 0.0000 0.0000 0.0000
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3 2.935666943415179 0.0 0.00 7.540756778094 7.540756778094 7.540756778094 10.476423721510 0.0000 0.0000 0.0000 0.0000
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4 4.365608847969236 0.0 0.00 4.656787896124 4.656787896124 4.656787896124 9.022396744093 0.0000 0.0000 0.0000 0.0000
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5 5.746176420551613 0.0 0.00 1.247754241992 1.247754241992 1.247754241992 6.993930662544 0.0000 0.0000 0.0000 0.0000
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6 6.782757460201858 0.0 0.00 -2.350439478941 -2.350439478941 -2.350439478941 4.432317981261 0.0000 0.0000 0.0000 0.0000
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7 6.997890485550762 0.0 0.00 -5.394900084135 -5.394900084135 -5.394900084135 1.602990401416 0.0000 0.0000 0.0000 0.0000
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8 6.147642378587366 0.0 0.00 -7.179697169265 -7.179697169265 -7.179697169265 -1.032054790677 0.0000 0.0000 0.0000 0.0000
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9 4.604787020324093 0.0 0.00 -7.721467108462 -7.721467108462 -7.721467108462 -3.116680088138 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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spin up
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in g-space = 4.000000 in r-space = 4.000000
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spin down
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in g-space = 4.000000 in r-space = 4.000000
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Spin contamination: s(s+1)= 2.99 (Slater) 1.36 (Becke) 0.00 (expected)
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total energy = -7.66247958465 Hartree a.u.
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kinetic energy = 5.55406 Hartree a.u.
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electrostatic energy = -12.29990 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 = -1.32692 Hartree a.u.
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n-l pseudopotential energy = 2.34095 Hartree a.u.
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exchange-correlation energy = -1.93068 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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-96.27 -17.39 -7.07 1.67
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Eigenvalues (eV), kp = 1 , spin = 2
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-77.13 -17.55 -2.57 -0.88
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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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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 -0.81749778764154E+00 -0.68560503344765E+00 0.15738477524821E+00
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H 0.11096901507582E+01 -0.21770893758182E+00 0.13588457826221E+00
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H -0.23219644184822E+00 0.12167754026716E+01 0.59821956269168E-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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10 3.086402880068679 0.0 0.00 -7.662479584651 -7.662479584651 -7.662479584651 -4.576076704582 0.0000 0.0000 0.0000 0.0000
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11 2.089592742739189 0.0 0.00 -7.657995920922 -7.657995920922 -7.657995920922 -5.568403178183 0.0000 0.0000 0.0000 0.0000
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12 1.669562278803588 0.0 0.00 -7.986395076893 -7.986395076893 -7.986395076893 -6.316832798090 0.0000 0.0000 0.0000 0.0000
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13 1.605250409200861 0.0 0.00 -8.594487491054 -8.594487491054 -8.594487491054 -6.989237081853 0.0000 0.0000 0.0000 0.0000
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14 1.641326640219847 0.0 0.00 -9.298131488553 -9.298131488553 -9.298131488553 -7.656804848333 0.0000 0.0000 0.0000 0.0000
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15 1.625772381819172 0.0 0.00 -9.943598649188 -9.943598649188 -9.943598649188 -8.317826267369 0.0000 0.0000 0.0000 0.0000
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16 1.531919518877292 0.0 0.00 -10.478693718039 -10.478693718039 -10.478693718039 -8.946774199162 0.0000 0.0000 0.0000 0.0000
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17 1.403920599674332 0.0 0.00 -10.931153298994 -10.931153298994 -10.931153298994 -9.527232699320 0.0000 0.0000 0.0000 0.0000
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18 1.290848602072256 0.0 0.00 -11.351621143833 -11.351621143833 -11.351621143833 -10.060772541761 0.0000 0.0000 0.0000 0.0000
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19 1.212079862799656 0.0 0.00 -11.771809818172 -11.771809818172 -11.771809818172 -10.559729955373 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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spin up
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in g-space = 4.000000 in r-space = 4.000000
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spin down
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in g-space = 4.000000 in r-space = 4.000000
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Spin contamination: s(s+1)= 2.23 (Slater) 1.34 (Becke) 0.00 (expected)
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total energy = -12.19204910493 Hartree a.u.
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kinetic energy = 7.39777 Hartree a.u.
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electrostatic energy = -17.93181 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 = -2.48184 Hartree a.u.
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n-l pseudopotential energy = 3.73687 Hartree a.u.
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exchange-correlation energy = -2.91303 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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-60.66 -27.52 -4.64 -0.74
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Eigenvalues (eV), kp = 1 , spin = 2
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-61.38 -28.50 -8.72 -1.13
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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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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 -0.13658968210922E+00 0.11637119706610E+01 0.60698233523912E+00
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H 0.67319542059583E+00 -0.26131107633759E+00 0.23710241310912E+00
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H -0.23916523568948E+00 0.63692661196506E+00 0.37346299046602E-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 1.157352273504438 0.0 0.00 -12.192049104926 -12.192049104926 -12.192049104926 -11.034696831422 0.0000 0.0000 0.0000 0.0000
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21 1.105652536722645 0.0 0.00 -12.594683214298 -12.594683214298 -12.594683214298 -11.489030677576 0.0000 0.0000 0.0000 0.0000
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22 1.042442394603902 0.0 0.00 -12.961830551548 -12.961830551548 -12.961830551548 -11.919388156944 0.0000 0.0000 0.0000 0.0000
|
|
23 0.966090696248557 0.0 0.00 -13.286499674881 -13.286499674881 -13.286499674881 -12.320408978633 0.0000 0.0000 0.0000 0.0000
|
|
24 0.884466226989938 0.0 0.00 -13.573277968081 -13.573277968081 -13.573277968081 -12.688811741091 0.0000 0.0000 0.0000 0.0000
|
|
25 0.807573858947418 0.0 0.00 -13.833114181766 -13.833114181766 -13.833114181766 -13.025540322819 0.0000 0.0000 0.0000 0.0000
|
|
26 0.741903260010259 0.0 0.00 -14.075931131524 -14.075931131524 -14.075931131524 -13.334027871514 0.0000 0.0000 0.0000 0.0000
|
|
27 0.688895497268942 0.0 0.00 -14.308432034282 -14.308432034282 -14.308432034282 -13.619536537013 0.0000 0.0000 0.0000 0.0000
|
|
28 0.645625614415651 0.0 0.00 -14.531982953892 -14.531982953892 -14.531982953892 -13.886357339477 0.0000 0.0000 0.0000 0.0000
|
|
29 0.607067623058806 0.0 0.00 -14.744066171270 -14.744066171270 -14.744066171270 -14.136998548211 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 30
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 1.87 (Slater) 1.17 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -14.94164106213 Hartree a.u.
|
|
kinetic energy = 9.17382 Hartree a.u.
|
|
electrostatic energy = -20.84793 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.03291 Hartree a.u.
|
|
n-l pseudopotential energy = 3.19971 Hartree a.u.
|
|
exchange-correlation energy = -3.43433 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-44.27 -26.62 -6.62 -4.05
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-44.91 -27.47 -20.88 -1.45
|
|
|
|
|
|
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
|
|
|
|
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 -0.38753347328309E+00 0.44822132180639E+00 -0.83628647673240E-01
|
|
H 0.36221134378105E+00 -0.15282292716175E+00 -0.64827112231706E-01
|
|
H -0.16866427612940E+00 0.23581610905155E+00 -0.36569098343536E-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
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
30 0.569286365614919 0.0 0.00 -14.941641062130 -14.941641062130 -14.941641062130 -14.372354696515 0.0000 0.0000 0.0000 0.0000
|
|
31 0.530541035817104 0.0 0.00 -15.122727677751 -15.122727677751 -15.122727677751 -14.592186641934 0.0000 0.0000 0.0000 0.0000
|
|
32 0.491090576604022 0.0 0.00 -15.287252476258 -15.287252476258 -15.287252476258 -14.796161899654 0.0000 0.0000 0.0000 0.0000
|
|
33 0.452330729626554 0.0 0.00 -15.436763702298 -15.436763702298 -15.436763702298 -14.984432972672 0.0000 0.0000 0.0000 0.0000
|
|
34 0.415568522251768 0.0 0.00 -15.573164489174 -15.573164489174 -15.573164489174 -15.157595966922 0.0000 0.0000 0.0000 0.0000
|
|
35 0.381511994731085 0.0 0.00 -15.698158463280 -15.698158463280 -15.698158463280 -15.316646468548 0.0000 0.0000 0.0000 0.0000
|
|
36 0.350366933740103 0.0 0.00 -15.813089593820 -15.813089593820 -15.813089593820 -15.462722660080 0.0000 0.0000 0.0000 0.0000
|
|
37 0.321925867042702 0.0 0.00 -15.918896536774 -15.918896536774 -15.918896536774 -15.596970669732 0.0000 0.0000 0.0000 0.0000
|
|
38 0.295578292062337 0.0 0.00 -16.015952722211 -16.015952722211 -16.015952722211 -15.720374430149 0.0000 0.0000 0.0000 0.0000
|
|
39 0.270529991518360 0.0 0.00 -16.104036291580 -16.104036291580 -16.104036291580 -15.833506300061 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 40
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 1.43 (Slater) 1.02 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.18311490101 Hartree a.u.
|
|
kinetic energy = 11.37605 Hartree a.u.
|
|
electrostatic energy = -22.53874 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.56974 Hartree a.u.
|
|
n-l pseudopotential energy = 2.42922 Hartree a.u.
|
|
exchange-correlation energy = -3.87990 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-34.75 -20.65 -15.01 -6.18
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-33.87 -21.33 -16.88 -2.51
|
|
|
|
|
|
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
|
|
|
|
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 -0.28465136320666E+00 -0.22328905458337E+00 0.45477120643699E-01
|
|
H 0.13645704932810E+00 -0.17233711128519E-01 -0.19643965165490E-02
|
|
H -0.65288709577729E-01 0.77309480313347E-01 0.60837298516003E-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 0.246358270852977 0.0 0.00 -16.183114901013 -16.183114901013 -16.183114901013 -15.936756630160 0.0000 0.0000 0.0000 0.0000
|
|
41 0.223116028995011 0.0 0.00 -16.253614648274 -16.253614648274 -16.253614648274 -16.030498619279 0.0000 0.0000 0.0000 0.0000
|
|
42 0.201118521350953 0.0 0.00 -16.316277855560 -16.316277855560 -16.316277855560 -16.115159334209 0.0000 0.0000 0.0000 0.0000
|
|
43 0.180770605489984 0.0 0.00 -16.372103632919 -16.372103632919 -16.372103632919 -16.191333027429 0.0000 0.0000 0.0000 0.0000
|
|
44 0.162418614015773 0.0 0.00 -16.422178520503 -16.422178520503 -16.422178520503 -16.259759906487 0.0000 0.0000 0.0000 0.0000
|
|
45 0.146313952800738 0.0 0.00 -16.467627263018 -16.467627263018 -16.467627263018 -16.321313310218 0.0000 0.0000 0.0000 0.0000
|
|
46 0.132483432972651 0.0 0.00 -16.509387621505 -16.509387621505 -16.509387621505 -16.376904188532 0.0000 0.0000 0.0000 0.0000
|
|
47 0.120783711388485 0.0 0.00 -16.548209645574 -16.548209645574 -16.548209645574 -16.427425934186 0.0000 0.0000 0.0000 0.0000
|
|
48 0.110932514183686 0.0 0.00 -16.584610188162 -16.584610188162 -16.584610188162 -16.473677673978 0.0000 0.0000 0.0000 0.0000
|
|
49 0.102529262596233 0.0 0.00 -16.618843272997 -16.618843272997 -16.618843272997 -16.516314010400 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 50
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.98 (Slater) 0.79 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.65095922752 Hartree a.u.
|
|
kinetic energy = 11.81700 Hartree a.u.
|
|
electrostatic energy = -22.87102 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.64460 Hartree a.u.
|
|
n-l pseudopotential energy = 2.06487 Hartree a.u.
|
|
exchange-correlation energy = -4.01721 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-31.84 -17.42 -13.52 -10.08
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-30.52 -17.60 -14.05 -3.78
|
|
|
|
|
|
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
|
|
|
|
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 -0.19792835821439E+00 -0.18566585205320E+00 -0.12149410148300E-01
|
|
H 0.46963232374443E-01 -0.29330247031161E-01 -0.18674707097691E-01
|
|
H -0.22686711051709E-01 -0.36143198306972E-02 -0.21378105258832E-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 0.095138840658635 0.0 0.00 -16.650959227516 -16.650959227516 -16.650959227516 -16.555820386857 0.0000 0.0000 0.0000 0.0000
|
|
51 0.088387739118706 0.0 0.00 -16.680896329276 -16.680896329276 -16.680896329276 -16.592508590157 0.0000 0.0000 0.0000 0.0000
|
|
52 0.082000783151549 0.0 0.00 -16.708578819410 -16.708578819410 -16.708578819410 -16.626578036258 0.0000 0.0000 0.0000 0.0000
|
|
53 0.075826375068275 0.0 0.00 -16.733948604465 -16.733948604465 -16.733948604465 -16.658122229396 0.0000 0.0000 0.0000 0.0000
|
|
54 0.069825317022810 0.0 0.00 -16.757064315185 -16.757064315185 -16.757064315185 -16.687238998162 0.0000 0.0000 0.0000 0.0000
|
|
55 0.063971512032728 0.0 0.00 -16.777953297225 -16.777953297225 -16.777953297225 -16.713981785193 0.0000 0.0000 0.0000 0.0000
|
|
56 0.058259220638868 0.0 0.00 -16.796664799670 -16.796664799670 -16.796664799670 -16.738405579031 0.0000 0.0000 0.0000 0.0000
|
|
57 0.052727827067918 0.0 0.00 -16.813303254877 -16.813303254877 -16.813303254877 -16.760575427810 0.0000 0.0000 0.0000 0.0000
|
|
58 0.047438835458417 0.0 0.00 -16.828013455817 -16.828013455817 -16.828013455817 -16.780574620359 0.0000 0.0000 0.0000 0.0000
|
|
59 0.042468814423424 0.0 0.00 -16.840987331729 -16.840987331729 -16.840987331729 -16.798518517305 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 60
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.62 (Slater) 0.59 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.85243861205 Hartree a.u.
|
|
kinetic energy = 11.77491 Hartree a.u.
|
|
electrostatic energy = -22.98052 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65580 Hartree a.u.
|
|
n-l pseudopotential energy = 2.10416 Hartree a.u.
|
|
exchange-correlation energy = -4.09519 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-30.12 -15.22 -12.20 -10.95
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-28.88 -15.29 -11.82 -4.64
|
|
|
|
|
|
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
|
|
|
|
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 -0.94796000473047E-01 -0.81093739954278E-02 0.43626086778622E-01
|
|
H 0.38316087927463E-01 -0.10785473321670E-01 -0.27042823044529E-01
|
|
H -0.59754931979356E-02 -0.73576460850620E-02 -0.74273600658357E-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
|
|
60 0.037887862206269 0.0 0.00 -16.852438612048 -16.852438612048 -16.852438612048 -16.814550749842 0.0000 0.0000 0.0000 0.0000
|
|
61 0.033742549724116 0.0 0.00 -16.862580222521 -16.862580222521 -16.862580222521 -16.828837672797 0.0000 0.0000 0.0000 0.0000
|
|
62 0.030060819275034 0.0 0.00 -16.871620479206 -16.871620479206 -16.871620479206 -16.841559659931 0.0000 0.0000 0.0000 0.0000
|
|
63 0.026857782903571 0.0 0.00 -16.879763751978 -16.879763751978 -16.879763751978 -16.852905969075 0.0000 0.0000 0.0000 0.0000
|
|
64 0.024128802479944 0.0 0.00 -16.887199646594 -16.887199646594 -16.887199646594 -16.863070844114 0.0000 0.0000 0.0000 0.0000
|
|
65 0.021840623360425 0.0 0.00 -16.894078100428 -16.894078100428 -16.894078100428 -16.872237477068 0.0000 0.0000 0.0000 0.0000
|
|
66 0.019940387045736 0.0 0.00 -16.900511063356 -16.900511063356 -16.900511063356 -16.880570676310 0.0000 0.0000 0.0000 0.0000
|
|
67 0.018371596050616 0.0 0.00 -16.906585947234 -16.906585947234 -16.906585947234 -16.888214351184 0.0000 0.0000 0.0000 0.0000
|
|
68 0.017077434965555 0.0 0.00 -16.912367507898 -16.912367507898 -16.912367507898 -16.895290072932 0.0000 0.0000 0.0000 0.0000
|
|
69 0.015999901853249 0.0 0.00 -16.917896020694 -16.917896020694 -16.917896020694 -16.901896118841 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 70
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.34 (Slater) 0.42 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.92319053008 Hartree a.u.
|
|
kinetic energy = 11.73434 Hartree a.u.
|
|
electrostatic energy = -23.00624 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.64725 Hartree a.u.
|
|
n-l pseudopotential energy = 2.11932 Hartree a.u.
|
|
exchange-correlation energy = -4.12336 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-29.04 -14.36 -11.04 -9.64
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-28.16 -14.34 -10.73 -5.57
|
|
|
|
|
|
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
|
|
|
|
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 -0.28955588979387E-01 0.29569316456768E-02 -0.11456794768290E-01
|
|
H 0.24553945884334E-01 -0.35051093742348E-02 -0.20599503200520E-01
|
|
H -0.80520699088523E-03 0.11551891908899E-01 -0.99387708796142E-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
|
|
70 0.015083696404176 0.0 0.00 -16.923190530080 -16.923190530080 -16.923190530080 -16.908106833676 0.0000 0.0000 0.0000 0.0000
|
|
71 0.014284522810786 0.0 0.00 -16.928260082762 -16.928260082762 -16.928260082762 -16.913975559951 0.0000 0.0000 0.0000 0.0000
|
|
72 0.013573278216456 0.0 0.00 -16.933117149049 -16.933117149049 -16.933117149049 -16.919543870833 0.0000 0.0000 0.0000 0.0000
|
|
73 0.012926542166511 0.0 0.00 -16.937769575583 -16.937769575583 -16.937769575583 -16.924843033417 0.0000 0.0000 0.0000 0.0000
|
|
74 0.012319413562012 0.0 0.00 -16.942211742909 -16.942211742909 -16.942211742909 -16.929892329347 0.0000 0.0000 0.0000 0.0000
|
|
75 0.011734039879347 0.0 0.00 -16.946436594585 -16.946436594585 -16.946436594585 -16.934702554705 0.0000 0.0000 0.0000 0.0000
|
|
76 0.011164262600658 0.0 0.00 -16.950446085468 -16.950446085468 -16.950446085468 -16.939281822868 0.0000 0.0000 0.0000 0.0000
|
|
77 0.010607145817917 0.0 0.00 -16.954243195877 -16.954243195877 -16.954243195877 -16.943636050059 0.0000 0.0000 0.0000 0.0000
|
|
78 0.010058581760047 0.0 0.00 -16.957827811264 -16.957827811264 -16.957827811264 -16.947769229504 0.0000 0.0000 0.0000 0.0000
|
|
79 0.009516611221279 0.0 0.00 -16.961200335192 -16.961200335192 -16.961200335192 -16.951683723971 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 80
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.15 (Slater) 0.25 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.96436533704 Hartree a.u.
|
|
kinetic energy = 11.79206 Hartree a.u.
|
|
electrostatic energy = -23.04148 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.64972 Hartree a.u.
|
|
n-l pseudopotential energy = 2.09115 Hartree a.u.
|
|
exchange-correlation energy = -4.15638 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.98 -13.68 -10.01 -8.33
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.50 -13.60 -9.92 -6.21
|
|
|
|
|
|
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
|
|
|
|
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 -0.24130476740547E-01 -0.15952151244339E-01 -0.13160927885906E-01
|
|
H 0.91915870309681E-02 -0.50166213433226E-04 -0.11842746352884E-01
|
|
H 0.29117392047222E-02 0.59775039921467E-02 -0.69173049525654E-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
|
|
80 0.008982416537020 0.0 0.00 -16.964365337038 -16.964365337038 -16.964365337038 -16.955382920501 0.0000 0.0000 0.0000 0.0000
|
|
81 0.008457134845179 0.0 0.00 -16.967327576771 -16.967327576771 -16.967327576771 -16.958870441926 0.0000 0.0000 0.0000 0.0000
|
|
82 0.007939739762352 0.0 0.00 -16.970089280988 -16.970089280988 -16.970089280988 -16.962149541226 0.0000 0.0000 0.0000 0.0000
|
|
83 0.007428819227536 0.0 0.00 -16.972651787181 -16.972651787181 -16.972651787181 -16.965222967954 0.0000 0.0000 0.0000 0.0000
|
|
84 0.006923530190380 0.0 0.00 -16.975016666983 -16.975016666983 -16.975016666983 -16.968093136792 0.0000 0.0000 0.0000 0.0000
|
|
85 0.006423724865222 0.0 0.00 -16.977185844439 -16.977185844439 -16.977185844439 -16.970762119573 0.0000 0.0000 0.0000 0.0000
|
|
86 0.005930643313758 0.0 0.00 -16.979162803519 -16.979162803519 -16.979162803519 -16.973232160206 0.0000 0.0000 0.0000 0.0000
|
|
87 0.005447553810984 0.0 0.00 -16.980954066843 -16.980954066843 -16.980954066843 -16.975506513032 0.0000 0.0000 0.0000 0.0000
|
|
88 0.004979458189095 0.0 0.00 -16.982569710057 -16.982569710057 -16.982569710057 -16.977590251868 0.0000 0.0000 0.0000 0.0000
|
|
89 0.004531825749791 0.0 0.00 -16.984022483565 -16.984022483565 -16.984022483565 -16.979490657815 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 90
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.05 (Slater) 0.13 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.98532600197 Hartree a.u.
|
|
kinetic energy = 11.82374 Hartree a.u.
|
|
electrostatic energy = -23.05721 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65301 Hartree a.u.
|
|
n-l pseudopotential energy = 2.07600 Hartree a.u.
|
|
exchange-correlation energy = -4.17485 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.42 -13.28 -9.55 -7.58
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.20 -13.22 -9.55 -6.61
|
|
|
|
|
|
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
|
|
|
|
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 -0.18574349103241E-01 -0.12536502192173E-01 -0.37565933847125E-02
|
|
H 0.68787903513203E-02 0.23803388195300E-02 -0.55772256777250E-02
|
|
H 0.32383571630614E-02 0.54623194159393E-02 -0.31549933181640E-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
|
|
90 0.004108996421075 0.0 0.00 -16.985326001970 -16.985326001970 -16.985326001970 -16.981217005549 0.0000 0.0000 0.0000 0.0000
|
|
91 0.003713325044949 0.0 0.00 -16.986493087987 -16.986493087987 -16.986493087987 -16.982779762942 0.0000 0.0000 0.0000 0.0000
|
|
92 0.003345395538342 0.0 0.00 -16.987535309931 -16.987535309931 -16.987535309931 -16.984189914393 0.0000 0.0000 0.0000 0.0000
|
|
93 0.003004742687182 0.0 0.00 -16.988463179970 -16.988463179970 -16.988463179970 -16.985458437283 0.0000 0.0000 0.0000 0.0000
|
|
94 0.002690405023490 0.0 0.00 -16.989286439814 -16.989286439814 -16.989286439814 -16.986596034791 0.0000 0.0000 0.0000 0.0000
|
|
95 0.002401204183539 0.0 0.00 -16.990014177483 -16.990014177483 -16.990014177483 -16.987612973300 0.0000 0.0000 0.0000 0.0000
|
|
96 0.002135896640780 0.0 0.00 -16.990654944929 -16.990654944929 -16.990654944929 -16.988519048288 0.0000 0.0000 0.0000 0.0000
|
|
97 0.001893235600809 0.0 0.00 -16.991216805662 -16.991216805662 -16.991216805662 -16.989323570061 0.0000 0.0000 0.0000 0.0000
|
|
98 0.001672002826977 0.0 0.00 -16.991707344092 -16.991707344092 -16.991707344092 -16.990035341265 0.0000 0.0000 0.0000 0.0000
|
|
99 0.001471053625914 0.0 0.00 -16.992133773345 -16.992133773345 -16.992133773345 -16.990662719719 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 100
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.01 (Slater) 0.07 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.99250294178 Hartree a.u.
|
|
kinetic energy = 11.82877 Hartree a.u.
|
|
electrostatic energy = -23.05977 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65281 Hartree a.u.
|
|
n-l pseudopotential energy = 2.07255 Hartree a.u.
|
|
exchange-correlation energy = -4.18124 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.22 -13.11 -9.40 -7.24
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.12 -13.09 -9.40 -6.85
|
|
|
|
|
|
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
|
|
|
|
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 -0.14404323721184E-01 -0.11295830274434E-01 -0.47639877380185E-02
|
|
H 0.70980344834318E-02 0.29111123747261E-02 -0.26415852144995E-02
|
|
H 0.29929126281367E-02 0.66072745242841E-02 -0.15350025719347E-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
|
|
100 0.001289319464113 0.0 0.00 -16.992502941779 -16.992502941779 -16.992502941779 -16.991213622315 0.0000 0.0000 0.0000 0.0000
|
|
101 0.001125781525190 0.0 0.00 -16.992821317796 -16.992821317796 -16.992821317796 -16.991695536271 0.0000 0.0000 0.0000 0.0000
|
|
102 0.000979423630257 0.0 0.00 -16.993094960394 -16.993094960394 -16.993094960394 -16.992115536764 0.0000 0.0000 0.0000 0.0000
|
|
103 0.000849195466004 0.0 0.00 -16.993329475689 -16.993329475689 -16.993329475689 -16.992480280223 0.0000 0.0000 0.0000 0.0000
|
|
104 0.000733993276148 0.0 0.00 -16.993530007535 -16.993530007535 -16.993530007535 -16.992796014259 0.0000 0.0000 0.0000 0.0000
|
|
105 0.000632656036697 0.0 0.00 -16.993701182874 -16.993701182874 -16.993701182874 -16.993068526838 0.0000 0.0000 0.0000 0.0000
|
|
106 0.000543978615403 0.0 0.00 -16.993847093559 -16.993847093559 -16.993847093559 -16.993303114944 0.0000 0.0000 0.0000 0.0000
|
|
107 0.000466730936648 0.0 0.00 -16.993971334259 -16.993971334259 -16.993971334259 -16.993504603323 0.0000 0.0000 0.0000 0.0000
|
|
108 0.000399701127965 0.0 0.00 -16.994077008524 -16.994077008524 -16.994077008524 -16.993677307396 0.0000 0.0000 0.0000 0.0000
|
|
109 0.000341733366869 0.0 0.00 -16.994166815664 -16.994166815664 -16.994166815664 -16.993825082298 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 110
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.00 (Slater) 0.03 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.99424308343 Hartree a.u.
|
|
kinetic energy = 11.83025 Hartree a.u.
|
|
electrostatic energy = -23.06012 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65235 Hartree a.u.
|
|
n-l pseudopotential energy = 2.07109 Hartree a.u.
|
|
exchange-correlation energy = -4.18311 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.15 -13.06 -9.35 -7.10
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.10 -13.06 -9.36 -6.95
|
|
|
|
|
|
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
|
|
|
|
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 -0.12347049301618E-01 -0.11195116545778E-01 -0.43590797537509E-02
|
|
H 0.69220968040061E-02 0.31259359296131E-02 -0.11217631610143E-02
|
|
H 0.30983207293304E-02 0.67361188668462E-02 -0.86021386002435E-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
|
|
110 0.000291750378931 0.0 0.00 -16.994243083427 -16.994243083427 -16.994243083427 -16.993951333048 0.0000 0.0000 0.0000 0.0000
|
|
111 0.000248765596084 0.0 0.00 -16.994307812651 -16.994307812651 -16.994307812651 -16.994059047055 0.0000 0.0000 0.0000 0.0000
|
|
112 0.000211886789425 0.0 0.00 -16.994362724419 -16.994362724419 -16.994362724419 -16.994150837629 0.0000 0.0000 0.0000 0.0000
|
|
113 0.000180313778927 0.0 0.00 -16.994409297258 -16.994409297258 -16.994409297258 -16.994228983479 0.0000 0.0000 0.0000 0.0000
|
|
114 0.000153332363527 0.0 0.00 -16.994448797939 -16.994448797939 -16.994448797939 -16.994295465575 0.0000 0.0000 0.0000 0.0000
|
|
115 0.000130310165520 0.0 0.00 -16.994482290545 -16.994482290545 -16.994482290545 -16.994351980379 0.0000 0.0000 0.0000 0.0000
|
|
116 0.000110690744759 0.0 0.00 -16.994510689189 -16.994510689189 -16.994510689189 -16.994399998444 0.0000 0.0000 0.0000 0.0000
|
|
117 0.000093987581865 0.0 0.00 -16.994534768639 -16.994534768639 -16.994534768639 -16.994440781057 0.0000 0.0000 0.0000 0.0000
|
|
118 0.000079778870730 0.0 0.00 -16.994555181807 -16.994555181807 -16.994555181807 -16.994475402936 0.0000 0.0000 0.0000 0.0000
|
|
119 0.000067700875368 0.0 0.00 -16.994572484429 -16.994572484429 -16.994572484429 -16.994504783554 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 120
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.00 (Slater) 0.02 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.99458715835 Hartree a.u.
|
|
kinetic energy = 11.83206 Hartree a.u.
|
|
electrostatic energy = -23.06107 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65281 Hartree a.u.
|
|
n-l pseudopotential energy = 2.07088 Hartree a.u.
|
|
exchange-correlation energy = -4.18365 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.12 -13.04 -9.34 -7.05
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.11 -13.05 -9.34 -7.00
|
|
|
|
|
|
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
|
|
|
|
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 -0.11789103470510E-01 -0.11659050051096E-01 -0.15031372729132E-02
|
|
H 0.67432412708278E-02 0.31566151126653E-02 -0.32774809064798E-03
|
|
H 0.31403240838664E-02 0.66986594678448E-02 -0.34164561428131E-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
|
|
120 0.000057440940832 0.0 0.00 -16.994587158348 -16.994587158348 -16.994587158348 -16.994529717408 0.0000 0.0000 0.0000 0.0000
|
|
121 0.000048731164016 0.0 0.00 -16.994599603082 -16.994599603082 -16.994599603082 -16.994550871918 0.0000 0.0000 0.0000 0.0000
|
|
122 0.000041342151547 0.0 0.00 -16.994610162132 -16.994610162132 -16.994610162132 -16.994568819981 0.0000 0.0000 0.0000 0.0000
|
|
123 0.000035077403055 0.0 0.00 -16.994619124988 -16.994619124988 -16.994619124988 -16.994584047585 0.0000 0.0000 0.0000 0.0000
|
|
124 0.000029768526103 0.0 0.00 -16.994626734725 -16.994626734725 -16.994626734725 -16.994596966199 0.0000 0.0000 0.0000 0.0000
|
|
125 0.000025271159225 0.0 0.00 -16.994633206218 -16.994633206218 -16.994633206218 -16.994607935059 0.0000 0.0000 0.0000 0.0000
|
|
126 0.000021461793101 0.0 0.00 -16.994638710523 -16.994638710523 -16.994638710523 -16.994617248730 0.0000 0.0000 0.0000 0.0000
|
|
127 0.000018235007408 0.0 0.00 -16.994643393530 -16.994643393530 -16.994643393530 -16.994625158523 0.0000 0.0000 0.0000 0.0000
|
|
128 0.000015501027663 0.0 0.00 -16.994647383907 -16.994647383907 -16.994647383907 -16.994631882879 0.0000 0.0000 0.0000 0.0000
|
|
129 0.000013183679016 0.0 0.00 -16.994650784541 -16.994650784541 -16.994650784541 -16.994637600862 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 130
|
|
|
|
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
|
|
|
|
Spin contamination: s(s+1)= 0.00 (Slater) 0.01 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.99465368448 Hartree a.u.
|
|
kinetic energy = 11.83235 Hartree a.u.
|
|
electrostatic energy = -23.06117 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65286 Hartree a.u.
|
|
n-l pseudopotential energy = 2.07073 Hartree a.u.
|
|
exchange-correlation energy = -4.18369 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.12 -13.04 -9.34 -7.03
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.11 -13.04 -9.34 -7.02
|
|
|
|
|
|
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
|
|
|
|
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 -0.11790121164889E-01 -0.11775164655131E-01 -0.93139454526020E-06
|
|
H 0.66930093676304E-02 0.31367705622837E-02 -0.39092494539835E-04
|
|
H 0.31376010580719E-02 0.66921750086549E-02 -0.73007168869537E-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
|
|
130 0.000011218506568 0.0 0.00 -16.994653684481 -16.994653684481 -16.994653684481 -16.994642465974 0.0000 0.0000 0.0000 0.0000
|
|
131 0.000009551063473 0.0 0.00 -16.994656158846 -16.994656158846 -16.994656158846 -16.994646607782 0.0000 0.0000 0.0000 0.0000
|
|
132 0.000008135401908 0.0 0.00 -16.994658271004 -16.994658271004 -16.994658271004 -16.994650135602 0.0000 0.0000 0.0000 0.0000
|
|
133 0.000006932764833 0.0 0.00 -16.994660072445 -16.994660072445 -16.994660072445 -16.994653139680 0.0000 0.0000 0.0000 0.0000
|
|
134 0.000005910467397 0.0 0.00 -16.994661611723 -16.994661611723 -16.994661611723 -16.994655701256 0.0000 0.0000 0.0000 0.0000
|
|
135 0.000005040937423 0.0 0.00 -16.994662926940 -16.994662926940 -16.994662926940 -16.994657886002 0.0000 0.0000 0.0000 0.0000
|
|
136 0.000004300916281 0.0 0.00 -16.994664049488 -16.994664049488 -16.994664049488 -16.994659748571 0.0000 0.0000 0.0000 0.0000
|
|
137 0.000003670773311 0.0 0.00 -16.994665009719 -16.994665009719 -16.994665009719 -16.994661338945 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.367077D-05 0.1D-03 0.960231D-06 0.1D-05 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
|
|
* Physical Quantities at step: 138
|
|
|
|
Spin contamination: s(s+1)= 0.00 (Slater) 0.00 (Becke) 0.00 (expected)
|
|
|
|
|
|
total energy = -16.99466583024 Hartree a.u.
|
|
kinetic energy = 11.83230 Hartree a.u.
|
|
electrostatic energy = -23.06115 Hartree a.u.
|
|
esr = 0.00155 Hartree a.u.
|
|
eself = 30.31961 Hartree a.u.
|
|
pseudopotential energy = -3.65285 Hartree a.u.
|
|
n-l pseudopotential energy = 2.07072 Hartree a.u.
|
|
exchange-correlation energy = -4.18369 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-27.11 -13.04 -9.34 -7.03
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.11 -13.04 -9.34 -7.02
|
|
|
|
|
|
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
|
|
|
|
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 -0.11786625171329E-01 -0.11785517201358E-01 0.65231293957821E-04
|
|
H 0.66853801186508E-02 0.31351542469872E-02 0.11587499859098E-04
|
|
H 0.31380748166815E-02 0.66877880882000E-02 -0.58866973725599E-05
|
|
|
|
|
|
|
|
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
|
|
138 0.000003133936119 0.0 0.00 -16.994665830239 -16.994665830239 -16.994665830239 -16.994662696303 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.313394D-05 0.1D-03 0.820520D-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 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.52464 0.52464 (AU)
|
|
ekin : 10.78159 10.78159 (AU)
|
|
epot : -27.88569 -27.88569 (AU)
|
|
total energy : -14.84384 -14.84384 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -14.84384 -14.84384 (AU)
|
|
econs : -14.84384 -14.84384 (AU)
|
|
pressure : 0.00000 0.00000 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.19s CPU 0.20s WALL ( 1 calls)
|
|
main_loop : 15.29s CPU 16.13s WALL ( 138 calls)
|
|
cpr_total : 15.30s CPU 16.14s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 15.30s CPU 16.14s WALL ( 138 calls)
|
|
move_electro : 15.17s CPU 16.00s WALL ( 138 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 3.04s CPU 3.10s WALL ( 139 calls)
|
|
vofrho : 9.19s CPU 9.94s WALL ( 139 calls)
|
|
dforce : 2.97s CPU 3.00s WALL ( 556 calls)
|
|
calphi : 0.01s CPU 0.01s WALL ( 139 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 139 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.01s CPU 0.01s WALL ( 278 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 278 calls)
|
|
rhoset : 0.01s CPU 0.01s WALL ( 278 calls)
|
|
sigset : 0.01s CPU 0.01s WALL ( 278 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 278 calls)
|
|
ortho : 0.05s CPU 0.05s WALL ( 139 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 139 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.00s CPU 0.00s WALL ( 139 calls)
|
|
nlfq : 0.02s CPU 0.02s WALL ( 139 calls)
|
|
nlsm1 : 0.00s CPU 0.00s WALL ( 140 calls)
|
|
nlsm2 : 0.02s CPU 0.02s WALL ( 139 calls)
|
|
fft : 2.48s CPU 2.60s WALL ( 2086 calls)
|
|
ffts : 0.66s CPU 0.67s WALL ( 556 calls)
|
|
fftw : 3.89s CPU 3.95s WALL ( 6672 calls)
|
|
fft_scatt_xy : 1.30s CPU 1.33s WALL ( 9314 calls)
|
|
fft_scatt_yz : 3.19s CPU 3.26s WALL ( 9314 calls)
|
|
betagx : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
from_scratch : 0.12s CPU 0.13s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 140 calls)
|
|
exch_corr : 7.91s CPU 8.59s WALL ( 139 calls)
|
|
|
|
|
|
CP : 15.50s CPU 16.36s WALL
|
|
|
|
|
|
This run was terminated on: 20:33:21 8Jun2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|