mirror of https://gitlab.com/QEF/q-e.git
406 lines
16 KiB
Plaintext
406 lines
16 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:35: 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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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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Serial multi-threaded version, running on 4 processor cores
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Dumping input parameters
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Reading input from o2-us-para-pbe-3.in
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Job Title: O2 Crystal
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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/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pbe-rrkjus.UPF
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file type is UPF v.1
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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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 = 10
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Print out every 10 MD Steps
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Reads from unit = 53
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Writes to unit = 53
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 900.00
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emass cut-off = 2.80
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 4432.73 [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 = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
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Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
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NOTA BENE: refg, mmx = 0.050000 5760
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30
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Electron dynamics with newton equations
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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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Local Spin Density calculation
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Number of Electrons= 12
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Spins up = 7, occupations:
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1.00 1.00 1.00 1.00 1.00 1.00 1.00
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Spins down = 5, occupations:
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1.00 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 = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 6 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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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 = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.260309 2.287244 5.163090
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3.260309 2.287244 7.479148
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Ionic position will be re-read from restart file
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All atoms are allowed to move
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Ionic temperature is not controlled
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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: 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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2749 1369 349 108671 38401 4801
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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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60 60 60 60 60 60 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
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Local number of cell to store the grid ( nrxx ) = 216000
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Number of x-y planes for each processors:
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nr3l = 60
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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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45 45 45 45 45 45 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
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Local number of cell to store the grid ( nrxx ) = 91125
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Number of x-y planes for each processors:
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nr3sl = 45
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Small Box 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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24 24 24 24 24 24 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
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Local number of cell to store the grid ( nrxx ) = 13824
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
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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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54336 54336 54336 54336.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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19201 19201 19201 19201.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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2401 2401 2401 2401.00
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Small box Mesh
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ngb = 3490 not distributed to processors
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System geometry initialization
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------------------------------
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cell parameters read from restart file
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ibrav = 14 cell parameters
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cell at current step : h(t)
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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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cell at previous step : h(t-dt)
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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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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1 865 3
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qqq
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-0.1022 0.5410 0.0000 0.0000
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0.5410 -2.5883 0.0000 0.0000
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0.0000 0.0000 0.2297 0.2861
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0.0000 0.0000 0.2861 0.3565
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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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2 indv= 2 ang. mom= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.4798 -1.3236 0.0000 0.0000
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-1.3236 2.2757 0.0000 0.0000
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0.0000 0.0000 0.6278 0.8512
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0.0000 0.0000 0.8512 1.1500
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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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reading restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/o2_53.save
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restart file read in 0.027 sec.
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formf: eself= 28.72384
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formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
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formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
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Delta V(G=0): 0.021817Ry, 0.593660eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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122 0.000000029841688 0.0 0.00 -31.755078606831 -31.755078606831 -31.755078602124 -31.755078572282 0.0000 0.0000 0.0000 0.0000
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123 0.000000031240484 0.0 0.00 -31.755078613120 -31.755078613120 -31.755078606913 -31.755078575672 0.0000 0.0000 0.0000 0.0000
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124 0.000000031790016 0.0 0.00 -31.755078612343 -31.755078612343 -31.755078604588 -31.755078572798 0.0000 0.0000 0.0000 0.0000
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125 0.000000031555875 0.0 0.00 -31.755078614315 -31.755078614315 -31.755078604995 -31.755078573439 0.0000 0.0000 0.0000 0.0000
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126 0.000000030716340 0.0 0.00 -31.755078615618 -31.755078615618 -31.755078604715 -31.755078573998 0.0000 0.0000 0.0000 0.0000
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127 0.000000029525252 0.0 0.00 -31.755078615783 -31.755078615783 -31.755078603256 -31.755078573731 0.0000 0.0000 0.0000 0.0000
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128 0.000000028275212 0.0 0.00 -31.755078615943 -31.755078615943 -31.755078601727 -31.755078573452 0.0000 0.0000 0.0000 0.0000
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129 0.000000027265328 0.0 0.00 -31.755078615958 -31.755078615958 -31.755078599983 -31.755078572718 0.0000 0.0000 0.0000 0.0000
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130 0.000000026768578 0.0 0.00 -31.755078616481 -31.755078616481 -31.755078598706 -31.755078571937 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 131
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Pressure of Nuclei (GPa) 0.00000 131
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Pressure Total (GPa) -0.22933 131
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Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
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total energy = -31.75507861910 Hartree a.u.
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kinetic energy = 13.24554 Hartree a.u.
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electrostatic energy = -28.34948 Hartree a.u.
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esr = 0.29824 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.77491 Hartree a.u.
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n-l pseudopotential energy = 6.92556 Hartree a.u.
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exchange-correlation energy = -6.80179 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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-32.45 -20.58 -13.29 -13.22 -13.22 -6.98 -6.98
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Eigenvalues (eV), kp = 1 , spin = 2
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-31.16 -18.71 -12.41 -11.24 -11.24
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Allocated memory (kb) = 110872
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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] : 0.2075203704
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.000000
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Total stress (GPa)
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-0.22271735 0.00006809 -0.00002596
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0.00006809 -0.22122329 -0.00003835
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-0.00002594 -0.00003835 -0.24405839
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ATOMIC_POSITIONS
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O 0.32612400308457E+01 0.22872086804017E+01 0.51519678534795E+01
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O 0.32593779691543E+01 0.22872793195983E+01 0.74902701465205E+01
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ATOMIC_VELOCITIES
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O 0.90750056636058E-08 -0.42267728622702E-08 -0.81860520897981E-06
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O -0.90750056636058E-08 0.42267728345147E-08 0.81860520900756E-06
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Forces acting on atoms (au):
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O 0.38093261654357E-03 0.18258651182437E-03 -0.23339124838456E-04
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O 0.38207849511250E-03 0.18144393709952E-03 0.15318111996956E-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 2.06E-03 1.2457E-04
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131 0.000000026992753 0.0 0.00 -31.755078619099 -31.755078619099 -31.755078599551 -31.755078572559 0.0000 0.0000 0.0000 0.0000
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/o2_53.save
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restart file written in 0.056 sec.
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Averaged Physical Quantities
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accumulated this run
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ekinc : 0.44370 0.00000 (AU)
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ekin : 13.32795 13.24562 (AU)
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epot : -50.56608 -51.92629 (AU)
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total energy : -30.48603 -31.75508 (AU)
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temperature : 0.96406 0.00125 (K )
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enthalpy : -30.48603 -31.75508 (AU)
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econs : -30.48602 -31.75508 (AU)
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pressure : 4.57955 -0.22861 (Gpa)
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volume : 1728.00000 1728.00000 (AU)
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Called by MAIN_LOOP:
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initialize : 4.76s CPU 1.30s WALL ( 1 calls)
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main_loop : 8.65s CPU 6.84s WALL ( 10 calls)
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cpr_total : 8.67s CPU 6.91s WALL ( 1 calls)
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Called by INIT_RUN:
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init_readfil : 0.04s CPU 0.04s WALL ( 1 calls)
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Called by CPR:
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cpr_md : 8.67s CPU 6.91s WALL ( 10 calls)
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move_electro : 8.36s CPU 6.69s WALL ( 10 calls)
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Called by move_electrons:
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rhoofr : 1.41s CPU 1.10s WALL ( 10 calls)
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vofrho : 5.74s CPU 5.06s WALL ( 10 calls)
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dforce : 0.68s CPU 0.20s WALL ( 60 calls)
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calphi : 0.02s CPU 0.01s WALL ( 10 calls)
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newd : 0.37s CPU 0.29s WALL ( 10 calls)
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nlfl : 0.00s CPU 0.00s WALL ( 10 calls)
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Called by ortho:
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ortho_iter : 0.00s CPU 0.00s WALL ( 20 calls)
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rsg : 0.00s CPU 0.00s WALL ( 20 calls)
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rhoset : 0.01s CPU 0.00s WALL ( 20 calls)
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sigset : 0.01s CPU 0.00s WALL ( 20 calls)
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tauset : 0.01s CPU 0.00s WALL ( 20 calls)
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ortho : 0.12s CPU 0.03s WALL ( 10 calls)
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updatc : 0.01s CPU 0.00s WALL ( 10 calls)
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Small boxes:
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rhov : 0.09s CPU 0.09s WALL ( 10 calls)
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fftb : 0.17s CPU 0.14s WALL ( 620 calls)
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Low-level routines:
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prefor : 0.00s CPU 0.00s WALL ( 21 calls)
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nlfq : 0.12s CPU 0.03s WALL ( 10 calls)
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nlsm1 : 0.08s CPU 0.02s WALL ( 31 calls)
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nlsm2 : 0.12s CPU 0.03s WALL ( 10 calls)
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fft : 1.43s CPU 1.13s WALL ( 230 calls)
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ffts : 0.13s CPU 0.04s WALL ( 20 calls)
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fftw : 0.68s CPU 0.26s WALL ( 180 calls)
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betagx : 2.71s CPU 0.70s WALL ( 1 calls)
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qradx : 1.54s CPU 0.39s WALL ( 1 calls)
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nlinit : 4.68s CPU 1.22s WALL ( 1 calls)
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init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
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newnlinit : 0.04s CPU 0.03s WALL ( 1 calls)
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from_restart : 0.03s CPU 0.01s WALL ( 1 calls)
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strucf : 0.01s CPU 0.00s WALL ( 11 calls)
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calbec : 0.00s CPU 0.00s WALL ( 11 calls)
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CP : 13.46s CPU 8.25s WALL
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This run was terminated on: 23:35:13 2Mar2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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