mirror of https://gitlab.com/QEF/q-e.git
573 lines
33 KiB
Plaintext
573 lines
33 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:36:59
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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-6.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 = 100
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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 = 54
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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 0.025 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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282 0.004352011192636 0.0 763.45 -31.726580320505 -31.726580320505 -31.719327177226 -31.714975166033 0.0000 0.0000 0.0000 0.0000
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283 0.005304343573908 0.0 1044.83 -31.730225700775 -31.730225700775 -31.720299321797 -31.714994978223 0.0000 0.0000 0.0000 0.0000
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284 0.006201695215532 0.0 1340.88 -31.733950967363 -31.733950967363 -31.721211961930 -31.715010266715 0.0000 0.0000 0.0000 0.0000
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285 0.007094057745341 0.0 1628.15 -31.737582153287 -31.737582153287 -31.722113963189 -31.715019905443 0.0000 0.0000 0.0000 0.0000
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286 0.008068495295133 0.0 1885.71 -31.741012285610 -31.741012285610 -31.723097224010 -31.715028728715 0.0000 0.0000 0.0000 0.0000
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287 0.009181033574376 0.0 2100.78 -31.744182570299 -31.744182570299 -31.724224181129 -31.715043147555 0.0000 0.0000 0.0000 0.0000
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288 0.010390894082168 0.0 2271.33 -31.747033530822 -31.747033530822 -31.725454926133 -31.715064032051 0.0000 0.0000 0.0000 0.0000
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289 0.011551603973012 0.0 2404.49 -31.749479760864 -31.749479760864 -31.726636070270 -31.715084466297 0.0000 0.0000 0.0000 0.0000
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290 0.012473788712423 0.0 2512.16 -31.751435697453 -31.751435697453 -31.727569043823 -31.715095255111 0.0000 0.0000 0.0000 0.0000
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291 0.013017440224028 0.0 2605.59 -31.752864685530 -31.752864685530 -31.728110421958 -31.715092981734 0.0000 0.0000 0.0000 0.0000
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292 0.013150185577809 0.0 2691.00 -31.753798788202 -31.753798788202 -31.728233088977 -31.715082903399 0.0000 0.0000 0.0000 0.0000
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293 0.012940497837990 0.0 2767.50 -31.754307117010 -31.754307117010 -31.728014606462 -31.715074108624 0.0000 0.0000 0.0000 0.0000
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294 0.012507468781809 0.0 2827.62 -31.754443041798 -31.754443041798 -31.727579434589 -31.715071965807 0.0000 0.0000 0.0000 0.0000
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295 0.011972568377499 0.0 2860.13 -31.754226130894 -31.754226130894 -31.727053594680 -31.715081026302 0.0000 0.0000 0.0000 0.0000
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296 0.011438046173063 0.0 2854.42 -31.753641155662 -31.753641155662 -31.726522907930 -31.715084861757 0.0000 0.0000 0.0000 0.0000
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297 0.010981313202384 0.0 2804.63 -31.752713425151 -31.752713425151 -31.726068205302 -31.715086892099 0.0000 0.0000 0.0000 0.0000
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298 0.010643723862761 0.0 2712.24 -31.751499454753 -31.751499454753 -31.725731980972 -31.715088257109 0.0000 0.0000 0.0000 0.0000
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299 0.010412414275553 0.0 2585.89 -31.750070158917 -31.750070158917 -31.725503073367 -31.715090659091 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 300
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from rhoofr: total integrated electronic density
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spin up
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in g-space = 7.000000 in r-space = 7.000000
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spin down
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in g-space = 5.000000 in r-space = 5.000000
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Total Electronic Pressure (GPa) -10.29595 300
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Pressure of Nuclei (GPa) 0.26233 300
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Pressure Total (GPa) -0.72824 300
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Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
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total energy = -31.74847844568 Hartree a.u.
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kinetic energy = 13.13171 Hartree a.u.
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electrostatic energy = -28.45757 Hartree a.u.
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esr = 0.19184 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.56268 Hartree a.u.
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n-l pseudopotential energy = 6.88759 Hartree a.u.
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exchange-correlation energy = -6.74754 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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-31.03 -21.19 -13.12 -12.65 -12.65 -7.47 -7.47
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Eigenvalues (eV), kp = 1 , spin = 2
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-29.69 -19.29 -12.28 -10.66 -10.66
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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.): 0.016027
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Total stress (GPa)
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0.16593131 -0.02126321 -0.27838361
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-0.02126321 0.19003711 -0.18025508
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-0.27838548 -0.18025627 -2.54067606
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ATOMIC_POSITIONS
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O 0.31464865079278E+01 0.21552926999402E+01 0.52092813584181E+01
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O 0.34279489354391E+01 0.23332714178428E+01 0.76649686859781E+01
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ATOMIC_VELOCITIES
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O -0.11352239579343E-03 -0.65340033099104E-04 -0.88160075303803E-03
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O 0.11352239579346E-03 0.65340033099118E-04 0.88160075303795E-03
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Forces acting on atoms (au):
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O 0.77934530445266E-02 0.40410005559386E-02 0.67741945676301E-01
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O -0.78063753482593E-02 -0.62248163225307E-02 -0.67660899392469E-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 2.44E+03 3.2598E-02
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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300 0.010216413246572 0.0 2438.72 -31.748478445677 -31.748478445677 -31.725309488066 -31.715093074820 0.0000 0.0000 0.0000 0.0000
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/o2_54.save
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restart file written in 0.167 sec.
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301 0.009953915765591 0.0 2284.46 -31.746755122686 -31.746755122686 -31.725051688857 -31.715097773091 0.0000 0.0000 0.0000 0.0000
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302 0.009540193395459 0.0 2133.77 -31.744903363701 -31.744903363701 -31.724631571404 -31.715091378009 0.0000 0.0000 0.0000 0.0000
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303 0.008945636185893 0.0 1992.11 -31.742952485780 -31.742952485780 -31.724026510869 -31.715080874683 0.0000 0.0000 0.0000 0.0000
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304 0.008201558209374 0.0 1859.52 -31.740937678467 -31.740937678467 -31.723271426971 -31.715069868762 0.0000 0.0000 0.0000 0.0000
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305 0.007378082356907 0.0 1731.94 -31.738893173038 -31.738893173038 -31.722438969990 -31.715060887633 0.0000 0.0000 0.0000 0.0000
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306 0.006555802832412 0.0 1603.63 -31.736844927390 -31.736844927390 -31.721609700669 -31.715053897837 0.0000 0.0000 0.0000 0.0000
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307 0.005805940147473 0.0 1469.74 -31.734817108213 -31.734817108213 -31.720853965611 -31.715048025463 0.0000 0.0000 0.0000 0.0000
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308 0.005176695632666 0.0 1328.28 -31.732839703538 -31.732839703538 -31.720220480526 -31.715043784893 0.0000 0.0000 0.0000 0.0000
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309 0.004679324184729 0.0 1180.95 -31.730941609689 -31.730941609689 -31.719722047211 -31.715042723027 0.0000 0.0000 0.0000 0.0000
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310 0.004279677707828 0.0 1032.46 -31.729133189435 -31.729133189435 -31.719324386584 -31.715044708877 0.0000 0.0000 0.0000 0.0000
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311 0.003910134776165 0.0 888.77 -31.727400338110 -31.727400338110 -31.718956584117 -31.715046449341 0.0000 0.0000 0.0000 0.0000
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312 0.003505522243950 0.0 755.18 -31.725723720978 -31.725723720978 -31.718549218848 -31.715043696604 0.0000 0.0000 0.0000 0.0000
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313 0.003042556980558 0.0 634.79 -31.724108762183 -31.724108762183 -31.718077998981 -31.715035442000 0.0000 0.0000 0.0000 0.0000
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314 0.002552226761524 0.0 528.16 -31.722595537834 -31.722595537834 -31.717577803015 -31.715025576254 0.0000 0.0000 0.0000 0.0000
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315 0.002093804110833 0.0 433.78 -31.721234668071 -31.721234668071 -31.717113572594 -31.715019768483 0.0000 0.0000 0.0000 0.0000
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316 0.001711991603466 0.0 349.21 -31.720050031518 -31.720050031518 -31.716732362245 -31.715020370642 0.0000 0.0000 0.0000 0.0000
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317 0.001412737745047 0.0 272.34 -31.719024454973 -31.719024454973 -31.716437138197 -31.715024400452 0.0000 0.0000 0.0000 0.0000
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318 0.001174025202659 0.0 202.31 -31.718122682280 -31.718122682280 -31.716200690930 -31.715026665727 0.0000 0.0000 0.0000 0.0000
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319 0.000974731148208 0.0 139.88 -31.717328479975 -31.717328479975 -31.715999550755 -31.715024819607 0.0000 0.0000 0.0000 0.0000
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320 0.000810974587838 0.0 87.03 -31.716658919717 -31.716658919717 -31.715832085915 -31.715021111327 0.0000 0.0000 0.0000 0.0000
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321 0.000687631150509 0.0 45.98 -31.716143738732 -31.716143738732 -31.715706952664 -31.715019321513 0.0000 0.0000 0.0000 0.0000
|
|
322 0.000601222909436 0.0 18.14 -31.715798697540 -31.715798697540 -31.715626380649 -31.715025157740 0.0000 0.0000 0.0000 0.0000
|
|
323 0.000538038563126 0.0 3.55 -31.715598277728 -31.715598277728 -31.715564555906 -31.715026517343 0.0000 0.0000 0.0000 0.0000
|
|
324 0.000491215916137 0.0 0.98 -31.715525549565 -31.715525549565 -31.715516274477 -31.715025058561 0.0000 0.0000 0.0000 0.0000
|
|
325 0.000476443338482 0.0 8.65 -31.715579664232 -31.715579664232 -31.715497457796 -31.715021014458 0.0000 0.0000 0.0000 0.0000
|
|
326 0.000525505217872 0.0 25.21 -31.715782796621 -31.715782796621 -31.715543307828 -31.715017802611 0.0000 0.0000 0.0000 0.0000
|
|
327 0.000660663656333 0.0 50.35 -31.716152781921 -31.716152781921 -31.715674424638 -31.715013760982 0.0000 0.0000 0.0000 0.0000
|
|
328 0.000874118935887 0.0 85.09 -31.716700442220 -31.716700442220 -31.715892078336 -31.715017959400 0.0000 0.0000 0.0000 0.0000
|
|
329 0.001132128057716 0.0 131.43 -31.717403547941 -31.717403547941 -31.716154924272 -31.715022796215 0.0000 0.0000 0.0000 0.0000
|
|
330 0.001398543390451 0.0 191.67 -31.718245720798 -31.718245720798 -31.716424767849 -31.715026224459 0.0000 0.0000 0.0000 0.0000
|
|
331 0.001654953179144 0.0 267.40 -31.719224387480 -31.719224387480 -31.716683925529 -31.715028972350 0.0000 0.0000 0.0000 0.0000
|
|
332 0.001902405673844 0.0 358.55 -31.720341643105 -31.720341643105 -31.716935270216 -31.715032864542 0.0000 0.0000 0.0000 0.0000
|
|
333 0.002151896350409 0.0 462.83 -31.721586723965 -31.721586723965 -31.717189600301 -31.715037703951 0.0000 0.0000 0.0000 0.0000
|
|
334 0.002420842993998 0.0 576.11 -31.722934881118 -31.722934881118 -31.717461541683 -31.715040698689 0.0000 0.0000 0.0000 0.0000
|
|
335 0.002739594380266 0.0 693.56 -31.724368214293 -31.724368214293 -31.717779068237 -31.715039473857 0.0000 0.0000 0.0000 0.0000
|
|
336 0.003152611717317 0.0 811.31 -31.725895858537 -31.725895858537 -31.718188043509 -31.715035431792 0.0000 0.0000 0.0000 0.0000
|
|
337 0.003698820137982 0.0 927.84 -31.727547032058 -31.727547032058 -31.718732154150 -31.715033334012 0.0000 0.0000 0.0000 0.0000
|
|
338 0.004378608792019 0.0 1044.46 -31.729338390049 -31.729338390049 -31.719415585008 -31.715036976216 0.0000 0.0000 0.0000 0.0000
|
|
339 0.005136470945106 0.0 1164.73 -31.731247261816 -31.731247261816 -31.720181849901 -31.715045378956 0.0000 0.0000 0.0000 0.0000
|
|
340 0.005881606899199 0.0 1293.04 -31.733219683369 -31.733219683369 -31.720935198719 -31.715053591820 0.0000 0.0000 0.0000 0.0000
|
|
341 0.006536525179359 0.0 1432.92 -31.735207483417 -31.735207483417 -31.721594119732 -31.715057594553 0.0000 0.0000 0.0000 0.0000
|
|
342 0.007077234582339 0.0 1585.43 -31.737197735717 -31.737197735717 -31.722135428087 -31.715058193504 0.0000 0.0000 0.0000 0.0000
|
|
343 0.007535323153666 0.0 1748.30 -31.739204922480 -31.739204922480 -31.722595253615 -31.715059930461 0.0000 0.0000 0.0000 0.0000
|
|
344 0.007966139222174 0.0 1915.90 -31.741234214381 -31.741234214381 -31.723032283894 -31.715066144671 0.0000 0.0000 0.0000 0.0000
|
|
345 0.008414767579671 0.0 2080.31 -31.743254100774 -31.743254100774 -31.723490227393 -31.715075459813 0.0000 0.0000 0.0000 0.0000
|
|
346 0.008905957330286 0.0 2233.25 -31.745206210871 -31.745206210871 -31.723989325364 -31.715083368034 0.0000 0.0000 0.0000 0.0000
|
|
347 0.009454092727558 0.0 2368.27 -31.747035261495 -31.747035261495 -31.724535686364 -31.715081593637 0.0000 0.0000 0.0000 0.0000
|
|
348 0.010068167125837 0.0 2482.28 -31.748734341967 -31.748734341967 -31.725151546542 -31.715083379416 0.0000 0.0000 0.0000 0.0000
|
|
349 0.010737125489716 0.0 2575.94 -31.750297462575 -31.750297462575 -31.725824890805 -31.715087765315 0.0000 0.0000 0.0000 0.0000
|
|
350 0.011409771562657 0.0 2652.49 -31.751706516956 -31.751706516956 -31.726506704657 -31.715096933094 0.0000 0.0000 0.0000 0.0000
|
|
351 0.011997267709668 0.0 2715.78 -31.752906497081 -31.752906497081 -31.727105372962 -31.715108105252 0.0000 0.0000 0.0000 0.0000
|
|
352 0.012408024359264 0.0 2768.06 -31.753822007451 -31.753822007451 -31.727524187083 -31.715116162724 0.0000 0.0000 0.0000 0.0000
|
|
353 0.012592356276448 0.0 2808.34 -31.754391252507 -31.754391252507 -31.727710806506 -31.715118450230 0.0000 0.0000 0.0000 0.0000
|
|
354 0.012562057880794 0.0 2831.85 -31.754576878772 -31.754576878772 -31.727673019714 -31.715110961834 0.0000 0.0000 0.0000 0.0000
|
|
355 0.012370977462470 0.0 2830.86 -31.754374421981 -31.754374421981 -31.727479979670 -31.715109002207 0.0000 0.0000 0.0000 0.0000
|
|
356 0.012075975961751 0.0 2796.49 -31.753752014740 -31.753752014740 -31.727184116572 -31.715108140610 0.0000 0.0000 0.0000 0.0000
|
|
357 0.011710042455470 0.0 2721.22 -31.752669239790 -31.752669239790 -31.726816450981 -31.715106408526 0.0000 0.0000 0.0000 0.0000
|
|
358 0.011281146342792 0.0 2601.14 -31.751094394541 -31.751094394541 -31.726382396676 -31.715101250333 0.0000 0.0000 0.0000 0.0000
|
|
359 0.010783988054124 0.0 2437.21 -31.749031386101 -31.749031386101 -31.725876795165 -31.715092807111 0.0000 0.0000 0.0000 0.0000
|
|
360 0.010205176337286 0.0 2235.06 -31.746523029931 -31.746523029931 -31.725288941429 -31.715083765091 0.0000 0.0000 0.0000 0.0000
|
|
361 0.009519657232959 0.0 2003.56 -31.743630435920 -31.743630435920 -31.724595687153 -31.715076029920 0.0000 0.0000 0.0000 0.0000
|
|
362 0.008693828144238 0.0 1752.80 -31.740414274207 -31.740414274207 -31.723761871867 -31.715068043723 0.0000 0.0000 0.0000 0.0000
|
|
363 0.007706198327563 0.0 1492.35 -31.736940255036 -31.736940255036 -31.722762246898 -31.715056048571 0.0000 0.0000 0.0000 0.0000
|
|
364 0.006574373570223 0.0 1230.45 -31.733302267185 -31.733302267185 -31.721612404835 -31.715038031265 0.0000 0.0000 0.0000 0.0000
|
|
365 0.005363932615291 0.0 974.25 -31.729635857972 -31.729635857972 -31.720380023688 -31.715016091072 0.0000 0.0000 0.0000 0.0000
|
|
366 0.004167728958137 0.0 730.74 -31.726104903381 -31.726104903381 -31.719162515521 -31.714994786563 0.0000 0.0000 0.0000 0.0000
|
|
367 0.003070916170232 0.0 507.80 -31.722867034488 -31.722867034488 -31.718042711197 -31.714971795027 0.0000 0.0000 0.0000 0.0000
|
|
368 0.002129387134207 0.0 314.57 -31.720076114155 -31.720076114155 -31.717087546159 -31.714958159025 0.0000 0.0000 0.0000 0.0000
|
|
369 0.001375111555031 0.0 160.90 -31.717850222985 -31.717850222985 -31.716321607656 -31.714946496101 0.0000 0.0000 0.0000 0.0000
|
|
370 0.000836475644835 0.0 55.82 -31.716302960705 -31.716302960705 -31.715772620760 -31.714936145115 0.0000 0.0000 0.0000 0.0000
|
|
371 0.000550503610931 0.0 5.73 -31.715533708295 -31.715533708295 -31.715479232854 -31.714928729243 0.0000 0.0000 0.0000 0.0000
|
|
372 0.000555456107038 0.0 13.03 -31.715605828811 -31.715605828811 -31.715482072347 -31.714926616240 0.0000 0.0000 0.0000 0.0000
|
|
373 0.000871913455048 0.0 75.85 -31.716523237873 -31.716523237873 -31.715802626667 -31.714930713212 0.0000 0.0000 0.0000 0.0000
|
|
374 0.001488531591448 0.0 189.07 -31.718224716686 -31.718224716686 -31.716428471316 -31.714939939725 0.0000 0.0000 0.0000 0.0000
|
|
375 0.002360909133324 0.0 345.93 -31.720599961666 -31.720599961666 -31.717313467754 -31.714952558621 0.0000 0.0000 0.0000 0.0000
|
|
376 0.003420027147328 0.0 539.65 -31.723520069702 -31.723520069702 -31.718393145703 -31.714973118555 0.0000 0.0000 0.0000 0.0000
|
|
377 0.004582622165448 0.0 764.19 -31.726833804452 -31.726833804452 -31.719573640257 -31.714991018092 0.0000 0.0000 0.0000 0.0000
|
|
378 0.005760627179408 0.0 1013.92 -31.730405198552 -31.730405198552 -31.720772496462 -31.715011869283 0.0000 0.0000 0.0000 0.0000
|
|
379 0.006872085897342 0.0 1282.40 -31.734090194229 -31.734090194229 -31.721906792230 -31.715034706333 0.0000 0.0000 0.0000 0.0000
|
|
380 0.007855501691654 0.0 1560.94 -31.737742337866 -31.737742337866 -31.722912682221 -31.715057180529 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 381
|
|
Pressure of Nuclei (GPa) 0.19854 381
|
|
Pressure Total (GPa) 2.20378 381
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.02 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.74122058678 Hartree a.u.
|
|
kinetic energy = 13.43132 Hartree a.u.
|
|
electrostatic energy = -28.14981 Hartree a.u.
|
|
esr = 0.49773 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -17.17052 Hartree a.u.
|
|
n-l pseudopotential energy = 7.03418 Hartree a.u.
|
|
exchange-correlation energy = -6.88638 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-34.39 -19.77 -14.04 -14.04 -13.50 -6.24 -6.23
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-33.18 -17.96 -12.56 -12.09 -12.09
|
|
|
|
Allocated memory (kb) = 110872
|
|
|
|
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] : 0.2075203704
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.016027
|
|
|
|
Total stress (GPa)
|
|
-0.20028767 0.07920335 0.99421937
|
|
0.07920335 -0.29772276 0.54488081
|
|
0.99421788 0.54487996 7.10933709
|
|
ATOMIC_POSITIONS
|
|
O 0.31491231440533E+01 0.21660317306600E+01 0.53637722433139E+01
|
|
O 0.34253122993135E+01 0.23225323871230E+01 0.75104778010824E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.12335113998344E-03 -0.57362852107654E-04 -0.76165776469816E-03
|
|
O 0.12335113998338E-03 0.57362852107654E-04 0.76165776469828E-03
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.18073179840766E-01 -0.10353133447587E-01 -0.13734797569377E+00
|
|
O 0.18128805915356E-01 0.98310056469457E-02 0.13797191071829E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 1.84E+03 3.2363E-02
|
|
381 0.008684422204126 0.0 1837.78 -31.741220586777 -31.741220586777 -31.723760857304 -31.715076435100 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/o2_54.save
|
|
restart file written in 0.046 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.16072 0.00623 (AU)
|
|
ekin : 13.29377 13.19699 (AU)
|
|
epot : -51.48358 -51.86036 (AU)
|
|
total energy : -31.29624 -31.73427 (AU)
|
|
temperature : 705.76570 1368.41569 (K )
|
|
enthalpy : -31.29624 -31.73427 (AU)
|
|
econs : -31.28954 -31.72127 (AU)
|
|
pressure : 2.11716 -0.01268 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 4.93s CPU 1.36s WALL ( 1 calls)
|
|
main_loop : 86.44s CPU 68.10s WALL ( 100 calls)
|
|
cpr_total : 86.50s CPU 68.42s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 86.50s CPU 68.42s WALL ( 100 calls)
|
|
move_electro : 83.52s CPU 66.65s WALL ( 100 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 14.17s CPU 10.95s WALL ( 100 calls)
|
|
vofrho : 57.18s CPU 50.35s WALL ( 100 calls)
|
|
dforce : 6.90s CPU 2.05s WALL ( 600 calls)
|
|
calphi : 0.21s CPU 0.05s WALL ( 100 calls)
|
|
newd : 3.74s CPU 2.87s WALL ( 100 calls)
|
|
nlfl : 0.01s CPU 0.00s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.07s CPU 0.02s WALL ( 200 calls)
|
|
rsg : 0.01s CPU 0.00s WALL ( 200 calls)
|
|
rhoset : 0.14s CPU 0.04s WALL ( 200 calls)
|
|
sigset : 0.14s CPU 0.04s WALL ( 200 calls)
|
|
tauset : 0.14s CPU 0.04s WALL ( 200 calls)
|
|
ortho : 1.30s CPU 0.33s WALL ( 100 calls)
|
|
updatc : 0.08s CPU 0.02s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.83s CPU 0.84s WALL ( 100 calls)
|
|
fftb : 1.74s CPU 1.45s WALL ( 6200 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.04s CPU 0.02s WALL ( 201 calls)
|
|
nlfq : 1.20s CPU 0.30s WALL ( 100 calls)
|
|
nlsm1 : 0.79s CPU 0.20s WALL ( 301 calls)
|
|
nlsm2 : 1.19s CPU 0.30s WALL ( 100 calls)
|
|
fft : 14.34s CPU 11.35s WALL ( 2300 calls)
|
|
ffts : 1.31s CPU 0.44s WALL ( 200 calls)
|
|
fftw : 6.90s CPU 2.62s WALL ( 1800 calls)
|
|
betagx : 2.81s CPU 0.73s WALL ( 1 calls)
|
|
qradx : 1.59s CPU 0.42s WALL ( 1 calls)
|
|
nlinit : 4.85s CPU 1.28s WALL ( 1 calls)
|
|
init_dim : 0.03s CPU 0.02s WALL ( 1 calls)
|
|
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls)
|
|
from_restart : 0.03s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.03s CPU 0.01s WALL ( 101 calls)
|
|
calbec : 0.01s CPU 0.00s WALL ( 101 calls)
|
|
|
|
|
|
|
|
CP : 1m31.46s CPU 1m 9.82s WALL
|
|
|
|
|
|
This run was terminated on: 23:38: 9 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|