mirror of https://gitlab.com/QEF/q-e.git
504 lines
20 KiB
Plaintext
504 lines
20 KiB
Plaintext
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Program CP v.4.2 starts on 30Aug2010 at 11:43:23
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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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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/wiki/index.php/Citing_Quantum-ESPRESSO
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Job Title: Water Molecule
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/scratch/daily_test/espresso/pseudo/O.blyp-mt.UPF
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file type is 20: UPF
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Reading pseudopotential for specie # 2 from file :
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/scratch/daily_test/espresso/pseudo/H.blyp-vbc.UPF
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file type is 20: UPF
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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Number of MD Steps = 50
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Print out every 10 MD Steps
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Reads from unit = 51
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Writes to unit = 51
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MD Simulation time step = 5.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 2.50
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 2493.41 [AU]
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ibrav = 14
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alat = 12.00000000
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a1 = 12.00000000 0.00000000 0.00000000
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a2 = 0.00000000 12.00000000 0.00000000
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a3 = 0.00000000 0.00000000 12.00000000
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b1 = 0.08333333 0.00000000 0.00000000
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b2 = 0.00000000 0.08333333 0.00000000
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b3 = 0.00000000 0.00000000 0.08333333
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omega = 1728.00000000
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Energy Cut-offs
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---------------
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Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
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Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
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NOTA BENE: refg, mmx = 0.050000 12800
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
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verlet algorithm for electron dynamics
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with friction frice = 0.2000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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Electronic states
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-----------------
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Number of Electron = 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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Using Local Density Approximation with
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Exchange functional: SLATER
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Correlation functional: LEE, YANG, AND PARR
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Using Generalized Gradient Corrections with
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Exchange functional: BECKE
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Correlation functional: PERDEW AND WANG
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Exchange-correlation = SLA LYP B88 BLYP (1313)
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EXX-fraction = 0.00
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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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Initial random displacement of ionic coordinates
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specie amplitude
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2 0.200000
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
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0.009900 0.009900 0.000000
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Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
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1.832500 -0.224300 -0.000100
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-0.224300 1.832500 0.000200
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Ionic position will be re-read from restart file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Cell parameters will be re-read from restart file
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iprsta = 2
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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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Stick Mesh
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----------
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nst = 1837, nstw = 459, nsts = 1837
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n.st n.stw n.sts n.g n.gw n.gs
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min 3673 917 3673 167037 20815 167037
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max 3673 917 3673 167037 20815 167037
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3673 917 3673 167037 20815 167037
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nnrx ) = 373248
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Number of x-y planes for each processors:
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nr3l = 72
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nnrx ) = 373248
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Number of x-y planes for each processors:
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nr3sl = 72
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngmt) MinLocal MaxLocal Average
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83519 83519 83519 83519.00
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Smooth Mesh
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Global(ngst) MinLocal MaxLocal Average
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83519 83519 83519 83519.00
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Wave function Mesh
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Global(ngwt) MinLocal MaxLocal Average
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10408 10408 10408 10408.00
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System geometry initialization
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------------------------------
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Scaled positions from standard input
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O 0.825000E-03 0.825000E-03 0.000000E+00
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H 0.152708E+00 -0.186917E-01 -0.833333E-05
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H -0.186917E-01 0.152708E+00 0.166667E-04
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Position components with 0 are kept fixed
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ia x y z
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1 0 0 0
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2 1 1 1
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3 1 1 1
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ibrav = 14 cell parameters
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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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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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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reading restart file: /scratch/daily_test/espresso/tmp//h2o_51.save
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restart file read in 0.017 sec.
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Randomization of SCALED ionic coordinates
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Species 2 atoms = 2
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Old Positions New Positions
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0.152708 -0.018692 -0.000008 0.145814 -0.026230 0.008111
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-0.018692 0.152708 0.000017 -0.015180 0.151227 -0.004431
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formf: eself= 18.94976
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formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
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formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
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formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
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formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
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Delta V(G=0): 0.009308Ry, 0.253295eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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101 0.00069 0.0 0.0 -17.16162 -17.16162 -17.16162 -17.16093 0.0000 0.0000 0.0000 0.0000
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102 0.00237 0.0 0.0 -17.16476 -17.16476 -17.16476 -17.16239 0.0000 0.0000 0.0000 0.0000
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103 0.00381 0.0 0.0 -17.16892 -17.16892 -17.16892 -17.16510 0.0000 0.0000 0.0000 0.0000
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104 0.00414 0.0 0.0 -17.17255 -17.17255 -17.17255 -17.16842 0.0000 0.0000 0.0000 0.0000
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105 0.00352 0.0 0.0 -17.17503 -17.17503 -17.17503 -17.17151 0.0000 0.0000 0.0000 0.0000
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106 0.00250 0.0 0.0 -17.17638 -17.17638 -17.17638 -17.17388 0.0000 0.0000 0.0000 0.0000
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107 0.00151 0.0 0.0 -17.17695 -17.17695 -17.17695 -17.17543 0.0000 0.0000 0.0000 0.0000
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108 0.00079 0.0 0.0 -17.17709 -17.17709 -17.17709 -17.17630 0.0000 0.0000 0.0000 0.0000
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109 0.00036 0.0 0.0 -17.17709 -17.17709 -17.17709 -17.17673 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 110
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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 energy = -17.17708 Hartree a.u.
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kinetic energy = 12.68613 Hartree a.u.
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electrostatic energy = -18.17382 Hartree a.u.
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esr = 0.16727 Hartree a.u.
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eself = 18.94976 Hartree a.u.
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pseudopotential energy = -9.41613 Hartree a.u.
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n-l pseudopotential energy = 1.95297 Hartree a.u.
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exchange-correlation energy = -4.22622 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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-24.92 -12.99 -8.84 -6.94
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Allocated memory (kb) = 84184
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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] : 0.1167
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Center of mass square displacement (a.u.): 0.000047
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Total stress (GPa)
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0.88247761 0.00072219 -0.14413988
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0.00072219 0.09106847 0.10296992
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-0.14413988 0.10296992 0.06681936
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ATOMIC_POSITIONS
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O 0.990000E-02 0.990000E-02 0.000000E+00
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H 0.174976E+01 -0.314765E+00 0.973267E-01
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H -0.182164E+00 0.181472E+01 -0.531703E-01
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ATOMIC_VELOCITIES
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O 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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Forces acting on atoms (au):
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O -0.177366E-01 -0.131119E-01 0.436402E-02
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H 0.236117E-01 -0.120345E-01 0.100415E-01
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H 0.409514E-02 0.462595E-02 -0.419876E-02
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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 0.00 0.0000
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2 0.00 0.0139
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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110 0.00016 0.0 0.0 -17.17708 -17.17708 -17.17708 -17.17692 0.0000 0.0000 0.0000 0.0000
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111 0.00009 0.0 0.0 -17.17710 -17.17710 -17.17710 -17.17702 0.0000 0.0000 0.0000 0.0000
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112 0.00007 0.0 0.0 -17.17716 -17.17716 -17.17716 -17.17708 0.0000 0.0000 0.0000 0.0000
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113 0.00008 0.0 0.0 -17.17722 -17.17722 -17.17722 -17.17714 0.0000 0.0000 0.0000 0.0000
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114 0.00007 0.0 0.0 -17.17728 -17.17728 -17.17728 -17.17720 0.0000 0.0000 0.0000 0.0000
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115 0.00006 0.0 0.0 -17.17732 -17.17732 -17.17732 -17.17726 0.0000 0.0000 0.0000 0.0000
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116 0.00005 0.0 0.0 -17.17735 -17.17735 -17.17735 -17.17730 0.0000 0.0000 0.0000 0.0000
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117 0.00003 0.0 0.0 -17.17736 -17.17736 -17.17736 -17.17733 0.0000 0.0000 0.0000 0.0000
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118 0.00002 0.0 0.0 -17.17737 -17.17737 -17.17737 -17.17735 0.0000 0.0000 0.0000 0.0000
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119 0.00001 0.0 0.0 -17.17737 -17.17737 -17.17737 -17.17736 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 120
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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 energy = -17.17738 Hartree a.u.
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kinetic energy = 12.68305 Hartree a.u.
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electrostatic energy = -18.17149 Hartree a.u.
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esr = 0.16727 Hartree a.u.
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eself = 18.94976 Hartree a.u.
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pseudopotential energy = -9.41181 Hartree a.u.
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n-l pseudopotential energy = 1.94668 Hartree a.u.
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exchange-correlation energy = -4.22381 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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-24.96 -13.03 -8.87 -6.96
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Allocated memory (kb) = 84184
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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] : 0.1167
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Center of mass square displacement (a.u.): 0.000047
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Total stress (GPa)
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0.77466078 -0.16139399 0.08795329
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-0.16139399 0.11944031 -0.03391934
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0.08795329 -0.03391934 -0.08077866
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ATOMIC_POSITIONS
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O 0.990000E-02 0.990000E-02 0.000000E+00
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H 0.174976E+01 -0.314765E+00 0.973267E-01
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H -0.182164E+00 0.181472E+01 -0.531703E-01
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ATOMIC_VELOCITIES
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O 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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Forces acting on atoms (au):
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O -0.339940E-01 -0.131614E-02 -0.221928E-02
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H 0.331438E-01 -0.309777E-02 0.469410E-03
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H 0.801358E-03 0.727641E-02 0.604210E-03
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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 0.00 0.0000
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2 0.00 0.0139
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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120 0.00001 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17737 0.0000 0.0000 0.0000 0.0000
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121 0.00001 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17738 0.0000 0.0000 0.0000 0.0000
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122 0.00000 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17738 0.0000 0.0000 0.0000 0.0000
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123 0.00000 0.0 0.0 -17.17738 -17.17738 -17.17738 -17.17738 0.0000 0.0000 0.0000 0.0000
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124 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17738 0.0000 0.0000 0.0000 0.0000
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125 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
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126 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
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127 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
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128 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
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129 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.798206D-06 0.1D-05 0.479746D-06 0.1D-03 0.000000D+00 0.1D+11
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MAIN: convergence achieved for system relaxation
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* Physical Quantities at step: 130
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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 energy = -17.17739 Hartree a.u.
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kinetic energy = 12.68386 Hartree a.u.
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electrostatic energy = -18.17160 Hartree a.u.
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esr = 0.16727 Hartree a.u.
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eself = 18.94976 Hartree a.u.
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pseudopotential energy = -9.41189 Hartree a.u.
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n-l pseudopotential energy = 1.94615 Hartree a.u.
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exchange-correlation energy = -4.22392 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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-24.96 -13.03 -8.87 -6.95
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Allocated memory (kb) = 84184
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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] : 0.1167
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Center of mass square displacement (a.u.): 0.000047
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Total stress (GPa)
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0.78605859 -0.13973440 0.05345406
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-0.13973440 0.10489147 -0.01417297
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0.05345406 -0.01417297 -0.08184882
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ATOMIC_POSITIONS
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O 0.990000E-02 0.990000E-02 0.000000E+00
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H 0.174976E+01 -0.314765E+00 0.973267E-01
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H -0.182164E+00 0.181472E+01 -0.531703E-01
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ATOMIC_VELOCITIES
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O 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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H 0.000000E+00 0.000000E+00 0.000000E+00
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|
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|
Forces acting on atoms (au):
|
|
O -0.319237E-01 -0.264456E-02 -0.157698E-02
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|
H 0.315985E-01 -0.393456E-02 0.167291E-02
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|
H 0.110073E-02 0.710142E-02 -0.716440E-04
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|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00 0.0000
|
|
2 0.00 0.0139
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
130 0.00000 0.0 0.0 -17.17739 -17.17739 -17.17739 -17.17739 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.609757D-06 0.1D-05 0.376585D-06 0.1D-03 0.000000D+00 0.1D+11
|
|
MAIN: convergence achieved for system relaxation
|
|
|
|
writing restart file: /scratch/daily_test/espresso/tmp//h2o_51.save
|
|
restart file written in 0.064 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accomulated this run
|
|
ekinc : 0.75265 0.00068 (AU)
|
|
ekin : 14.05952 12.67082 (AU)
|
|
epot : -30.95536 -31.79768 (AU)
|
|
total energy : -15.02229 -17.17581 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -15.02229 -17.17581 (AU)
|
|
econs : -15.02229 -17.17581 (AU)
|
|
pressure : 19.59471 0.24986 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
initialize : 0.52s CPU 0.54s WALL ( 1 calls)
|
|
total_time : 22.76s CPU 23.20s WALL ( 30 calls)
|
|
formf : 0.18s CPU 0.18s WALL ( 1 calls)
|
|
rhoofr : 9.36s CPU 9.42s WALL ( 30 calls)
|
|
vofrho : 11.58s CPU 11.92s WALL ( 30 calls)
|
|
dforce : 1.64s CPU 1.65s WALL ( 60 calls)
|
|
calphi : 0.01s CPU 0.01s WALL ( 30 calls)
|
|
ortho : 0.02s CPU 0.02s WALL ( 30 calls)
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 30 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 30 calls)
|
|
rhoset : 0.01s CPU 0.01s WALL ( 30 calls)
|
|
updatc : 0.01s CPU 0.00s WALL ( 30 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
|
|
prefor : 0.00s CPU 0.00s WALL ( 31 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 30 calls)
|
|
nlfq : 0.02s CPU 0.02s WALL ( 30 calls)
|
|
nlsm1 : 0.00s CPU 0.00s WALL ( 91 calls)
|
|
nlsm2 : 0.02s CPU 0.02s WALL ( 30 calls)
|
|
fft : 8.97s CPU 8.99s WALL ( 510 calls)
|
|
ffts : 1.02s CPU 1.02s WALL ( 60 calls)
|
|
fftw : 1.94s CPU 1.95s WALL ( 180 calls)
|
|
|
|
|
|
|
|
CP : 23.33s CPU 23.81s WALL
|
|
|
|
|
|
This run was terminated on: 11:43:47 30Aug2010
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|