mirror of https://gitlab.com/QEF/q-e.git
580 lines
34 KiB
Plaintext
580 lines
34 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:35:49
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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-5.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 = 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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Zero initial momentum for ions
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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 0.026 sec.
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Ionic velocities set to zero
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Electronic velocities set to zero
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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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182 0.000003243160136 0.0 16.27 -31.715048102978 -31.715048102978 -31.714893491708 -31.714890248548 0.0000 0.0000 0.0000 0.0000
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183 0.000020456163324 0.0 135.74 -31.716230634952 -31.716230634952 -31.714941062616 -31.714920606453 0.0000 0.0000 0.0000 0.0000
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184 0.000107180341865 0.0 330.59 -31.718194061920 -31.718194061920 -31.715053262932 -31.714946082590 0.0000 0.0000 0.0000 0.0000
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185 0.000448156250951 0.0 543.23 -31.720537911990 -31.720537911990 -31.715376964793 -31.714928808543 0.0000 0.0000 0.0000 0.0000
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186 0.001359387935386 0.0 727.11 -31.723158866424 -31.723158866424 -31.716250981443 -31.714891593508 0.0000 0.0000 0.0000 0.0000
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187 0.003095863810203 0.0 868.40 -31.726211744413 -31.726211744413 -31.717961560459 -31.714865696649 0.0000 0.0000 0.0000 0.0000
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188 0.005578395399458 0.0 983.92 -31.729813106756 -31.729813106756 -31.720465416301 -31.714887020902 0.0000 0.0000 0.0000 0.0000
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189 0.008294454247444 0.0 1107.24 -31.733755634848 -31.733755634848 -31.723236401247 -31.714941947000 0.0000 0.0000 0.0000 0.0000
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190 0.010514877031761 0.0 1273.23 -31.737598700443 -31.737598700443 -31.725502439948 -31.714987562916 0.0000 0.0000 0.0000 0.0000
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191 0.011692176018996 0.0 1506.53 -31.741001055340 -31.741001055340 -31.726688310327 -31.714996134308 0.0000 0.0000 0.0000 0.0000
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192 0.011741973214423 0.0 1812.31 -31.743940892350 -31.743940892350 -31.726723163573 -31.714981190358 0.0000 0.0000 0.0000 0.0000
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193 0.011020192556885 0.0 2168.91 -31.746605062648 -31.746605062648 -31.725999440108 -31.714979247551 0.0000 0.0000 0.0000 0.0000
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194 0.010072424096624 0.0 2527.47 -31.749094073014 -31.749094073014 -31.725082025143 -31.715009601047 0.0000 0.0000 0.0000 0.0000
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195 0.009382251504972 0.0 2824.25 -31.751269851743 -31.751269851743 -31.724438207255 -31.715055955750 0.0000 0.0000 0.0000 0.0000
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196 0.009262796029801 0.0 3004.25 -31.752890846870 -31.752890846870 -31.724349150893 -31.715086354863 0.0000 0.0000 0.0000 0.0000
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197 0.009852146189336 0.0 3044.34 -31.753861357215 -31.753861357215 -31.724938764700 -31.715086618511 0.0000 0.0000 0.0000 0.0000
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198 0.011098228671337 0.0 2962.65 -31.754315974366 -31.754315974366 -31.726169440954 -31.715071212282 0.0000 0.0000 0.0000 0.0000
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199 0.012709786317028 0.0 2808.98 -31.754458925266 -31.754458925266 -31.727772354008 -31.715062567691 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 200
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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) -11.01149 200
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Pressure of Nuclei (GPa) 0.28204 200
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Pressure Total (GPa) -0.45459 200
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Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
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total energy = -31.75435516500 Hartree a.u.
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kinetic energy = 13.20626 Hartree a.u.
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electrostatic energy = -28.37704 Hartree a.u.
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esr = 0.27339 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.70160 Hartree a.u.
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n-l pseudopotential energy = 6.90463 Hartree a.u.
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exchange-correlation energy = -6.78659 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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-32.07 -20.73 -13.35 -13.10 -13.10 -7.12 -7.11
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Eigenvalues (eV), kp = 1 , spin = 2
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-30.76 -18.86 -12.49 -11.12 -11.12
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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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-0.54523202 0.00084146 0.04406873
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0.00084146 -0.54303777 0.03086952
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0.04406707 0.03086840 -0.27550714
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ATOMIC_POSITIONS
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O 0.31614639594019E+01 0.21596150620306E+01 0.52637557900463E+01
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O 0.34129714839649E+01 0.23289490557524E+01 0.76104942543499E+01
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ATOMIC_VELOCITIES
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O -0.10090806173546E-03 -0.67550476626668E-04 -0.91992077659558E-03
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O 0.10090806173546E-03 0.67550476626627E-04 0.91992077659564E-03
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Forces acting on atoms (au):
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O 0.79177390669917E-02 0.46548549387640E-02 0.66262696952929E-01
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O -0.79898894338831E-02 -0.63609008059888E-02 -0.66587781419587E-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 2.64E+03 2.3218E-02
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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200 0.014172730105530 0.0 2643.26 -31.754355165002 -31.754355165002 -31.729243060854 -31.715070330749 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 0.045 sec.
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201 0.014921834793800 0.0 2514.61 -31.753877175646 -31.753877175646 -31.729987264175 -31.715065429381 0.0000 0.0000 0.0000 0.0000
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202 0.014609584904583 0.0 2449.36 -31.752919129462 -31.752919129462 -31.729649131646 -31.715039546741 0.0000 0.0000 0.0000 0.0000
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203 0.013287566179567 0.0 2448.15 -31.751548662030 -31.751548662030 -31.728290170930 -31.715002604751 0.0000 0.0000 0.0000 0.0000
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204 0.011361421800429 0.0 2488.59 -31.749986167926 -31.749986167926 -31.726343440442 -31.714982018641 0.0000 0.0000 0.0000 0.0000
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205 0.009362744742807 0.0 2531.71 -31.748410459037 -31.748410459037 -31.724358043751 -31.714995299009 0.0000 0.0000 0.0000 0.0000
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206 0.007716279842582 0.0 2533.12 -31.746819776709 -31.746819776709 -31.722754042397 -31.715037762555 0.0000 0.0000 0.0000 0.0000
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207 0.006643117628238 0.0 2458.12 -31.745066058115 -31.745066058115 -31.721712825482 -31.715069707854 0.0000 0.0000 0.0000 0.0000
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208 0.006191617334172 0.0 2295.43 -31.743076269831 -31.743076269831 -31.721268631909 -31.715077014575 0.0000 0.0000 0.0000 0.0000
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209 0.006289476964712 0.0 2061.83 -31.740941640881 -31.740941640881 -31.721353328993 -31.715063852029 0.0000 0.0000 0.0000 0.0000
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210 0.006748269810884 0.0 1794.53 -31.738845913603 -31.738845913603 -31.721797116184 -31.715048846373 0.0000 0.0000 0.0000 0.0000
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211 0.007259568547329 0.0 1535.52 -31.736890531455 -31.736890531455 -31.722302403950 -31.715042835402 0.0000 0.0000 0.0000 0.0000
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212 0.007465780908393 0.0 1316.74 -31.735013902967 -31.735013902967 -31.722504314216 -31.715038533308 0.0000 0.0000 0.0000 0.0000
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213 0.007114422025842 0.0 1152.60 -31.733087195508 -31.733087195508 -31.722136939239 -31.715022517213 0.0000 0.0000 0.0000 0.0000
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214 0.006194613442114 0.0 1040.56 -31.731074779586 -31.731074779586 -31.721189000110 -31.714994386668 0.0000 0.0000 0.0000 0.0000
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215 0.004939243443083 0.0 965.66 -31.729083766514 -31.729083766514 -31.719909599998 -31.714970356555 0.0000 0.0000 0.0000 0.0000
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216 0.003683122854741 0.0 906.07 -31.727258481133 -31.727258481133 -31.718650450199 -31.714967327345 0.0000 0.0000 0.0000 0.0000
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217 0.002687312764366 0.0 839.13 -31.725645074307 -31.725645074307 -31.717672999353 -31.714985686588 0.0000 0.0000 0.0000 0.0000
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218 0.002051733955809 0.0 748.35 -31.724170729274 -31.724170729274 -31.717061036903 -31.715009302947 0.0000 0.0000 0.0000 0.0000
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219 0.001742601641458 0.0 629.59 -31.722745412008 -31.722745412008 -31.716763978715 -31.715021377073 0.0000 0.0000 0.0000 0.0000
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220 0.001665828179862 0.0 492.63 -31.721364761818 -31.721364761818 -31.716684561114 -31.715018732934 0.0000 0.0000 0.0000 0.0000
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|
221 0.001711193775656 0.0 356.18 -31.720105771413 -31.720105771413 -31.716721876888 -31.715010683112 0.0000 0.0000 0.0000 0.0000
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|
222 0.001759082166000 0.0 238.76 -31.719033367420 -31.719033367420 -31.716765032177 -31.715005950011 0.0000 0.0000 0.0000 0.0000
|
|
223 0.001694934380368 0.0 150.84 -31.718131079168 -31.718131079168 -31.716698009156 -31.715003074776 0.0000 0.0000 0.0000 0.0000
|
|
224 0.001457595010396 0.0 92.71 -31.717332964539 -31.717332964539 -31.716452207052 -31.714994612041 0.0000 0.0000 0.0000 0.0000
|
|
225 0.001086421355091 0.0 57.70 -31.716613456760 -31.716613456760 -31.716065326152 -31.714978904797 0.0000 0.0000 0.0000 0.0000
|
|
226 0.000708833081825 0.0 37.17 -31.716031410492 -31.716031410492 -31.715678248997 -31.714969415915 0.0000 0.0000 0.0000 0.0000
|
|
227 0.000460006546424 0.0 23.86 -31.715653857792 -31.715653857792 -31.715427174780 -31.714967168233 0.0000 0.0000 0.0000 0.0000
|
|
228 0.000396039444456 0.0 13.16 -31.715499069175 -31.715499069175 -31.715374057001 -31.714978017556 0.0000 0.0000 0.0000 0.0000
|
|
229 0.000471599610326 0.0 4.04 -31.715502177749 -31.715502177749 -31.715463792582 -31.714992192972 0.0000 0.0000 0.0000 0.0000
|
|
230 0.000591804734465 0.0 0.06 -31.715591568600 -31.715591568600 -31.715591000268 -31.714999195534 0.0000 0.0000 0.0000 0.0000
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|
231 0.000682836763771 0.0 8.97 -31.715766142266 -31.715766142266 -31.715680885187 -31.714998048423 0.0000 0.0000 0.0000 0.0000
|
|
232 0.000722187428501 0.0 39.37 -31.716093010364 -31.716093010364 -31.715718956209 -31.714996768781 0.0000 0.0000 0.0000 0.0000
|
|
233 0.000722651426546 0.0 95.27 -31.716630080610 -31.716630080610 -31.715724957109 -31.715002305682 0.0000 0.0000 0.0000 0.0000
|
|
234 0.000711136729114 0.0 172.29 -31.717355394607 -31.717355394607 -31.715718585116 -31.715007448387 0.0000 0.0000 0.0000 0.0000
|
|
235 0.000734285936249 0.0 258.69 -31.718204508865 -31.718204508865 -31.715746847425 -31.715012561489 0.0000 0.0000 0.0000 0.0000
|
|
236 0.000873917312098 0.0 341.18 -31.719122854775 -31.719122854775 -31.715881488586 -31.715007571274 0.0000 0.0000 0.0000 0.0000
|
|
237 0.001228809207675 0.0 411.69 -31.720137356268 -31.720137356268 -31.716226091748 -31.714997282541 0.0000 0.0000 0.0000 0.0000
|
|
238 0.001851939728029 0.0 471.03 -31.721318533563 -31.721318533563 -31.716843562505 -31.714991622777 0.0000 0.0000 0.0000 0.0000
|
|
239 0.002689240572091 0.0 527.96 -31.722700408479 -31.722700408479 -31.717684554076 -31.714995313503 0.0000 0.0000 0.0000 0.0000
|
|
240 0.003580027812702 0.0 595.51 -31.724241429955 -31.724241429955 -31.718583836337 -31.715003808524 0.0000 0.0000 0.0000 0.0000
|
|
241 0.004330493264571 0.0 686.80 -31.725864720119 -31.725864720119 -31.719339787348 -31.715009294083 0.0000 0.0000 0.0000 0.0000
|
|
242 0.004809825788285 0.0 811.56 -31.727529380827 -31.727529380827 -31.719819218025 -31.715009392237 0.0000 0.0000 0.0000 0.0000
|
|
243 0.005004823281923 0.0 972.89 -31.729256878372 -31.729256878372 -31.720013971750 -31.715009148468 0.0000 0.0000 0.0000 0.0000
|
|
244 0.005010094947168 0.0 1164.74 -31.731090490356 -31.731090490356 -31.720024986883 -31.715014891936 0.0000 0.0000 0.0000 0.0000
|
|
245 0.004980274801563 0.0 1371.46 -31.733036900137 -31.733036900137 -31.720007421837 -31.715027147036 0.0000 0.0000 0.0000 0.0000
|
|
246 0.005082259516955 0.0 1571.47 -31.735052079287 -31.735052079287 -31.720122420848 -31.715040161331 0.0000 0.0000 0.0000 0.0000
|
|
247 0.005459461660504 0.0 1744.41 -31.737080175520 -31.737080175520 -31.720507539280 -31.715048077620 0.0000 0.0000 0.0000 0.0000
|
|
248 0.006195696016952 0.0 1878.86 -31.739096199679 -31.739096199679 -31.721246216732 -31.715050520715 0.0000 0.0000 0.0000 0.0000
|
|
249 0.007275069628766 0.0 1976.56 -31.741104734651 -31.741104734651 -31.722326536310 -31.715051466681 0.0000 0.0000 0.0000 0.0000
|
|
250 0.008562851990251 0.0 2051.06 -31.743102364186 -31.743102364186 -31.723616380894 -31.715053528903 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 0.047 sec.
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251 0.009838505510224 0.0 2121.95 -31.745053010781 -31.745053010781 -31.724893498961 -31.715054993451 0.0000 0.0000 0.0000 0.0000
|
|
252 0.010877986232935 0.0 2207.69 -31.746905127636 -31.746905127636 -31.725931129893 -31.715053143660 0.0000 0.0000 0.0000 0.0000
|
|
253 0.011540314592826 0.0 2319.50 -31.748620231182 -31.748620231182 -31.726583907027 -31.715043592434 0.0000 0.0000 0.0000 0.0000
|
|
254 0.011808469328685 0.0 2457.77 -31.750201432107 -31.750201432107 -31.726851489845 -31.715043020516 0.0000 0.0000 0.0000 0.0000
|
|
255 0.011772395475311 0.0 2611.03 -31.751628359751 -31.751628359751 -31.726822447920 -31.715050052444 0.0000 0.0000 0.0000 0.0000
|
|
256 0.011581665316405 0.0 2758.22 -31.752849204194 -31.752849204194 -31.726644916235 -31.715063250919 0.0000 0.0000 0.0000 0.0000
|
|
257 0.011399731051258 0.0 2874.29 -31.753783530655 -31.753783530655 -31.726476483664 -31.715076752613 0.0000 0.0000 0.0000 0.0000
|
|
258 0.011366331238648 0.0 2937.88 -31.754363690170 -31.754363690170 -31.726452509002 -31.715086177764 0.0000 0.0000 0.0000 0.0000
|
|
259 0.011556438445858 0.0 2938.27 -31.754557769446 -31.754557769446 -31.726642919969 -31.715086481523 0.0000 0.0000 0.0000 0.0000
|
|
260 0.011938159026671 0.0 2878.38 -31.754376991467 -31.754376991467 -31.727031131972 -31.715092972945 0.0000 0.0000 0.0000 0.0000
|
|
261 0.012359927965557 0.0 2772.36 -31.753798355492 -31.753798355492 -31.727459663982 -31.715099736017 0.0000 0.0000 0.0000 0.0000
|
|
262 0.012597593960186 0.0 2639.13 -31.752772029762 -31.752772029762 -31.727699103016 -31.715101509056 0.0000 0.0000 0.0000 0.0000
|
|
263 0.012451070659998 0.0 2494.91 -31.751246540947 -31.751246540947 -31.727543780658 -31.715092709998 0.0000 0.0000 0.0000 0.0000
|
|
264 0.011835016396678 0.0 2347.88 -31.749214731027 -31.749214731027 -31.726908808671 -31.715073792274 0.0000 0.0000 0.0000 0.0000
|
|
265 0.010806768040899 0.0 2196.40 -31.746725266227 -31.746725266227 -31.725858502880 -31.715051734839 0.0000 0.0000 0.0000 0.0000
|
|
266 0.009521929541291 0.0 2030.92 -31.743850681010 -31.743850681010 -31.724556022175 -31.715034092634 0.0000 0.0000 0.0000 0.0000
|
|
267 0.008158098002523 0.0 1838.94 -31.740651839091 -31.740651839091 -31.723181065076 -31.715022967073 0.0000 0.0000 0.0000 0.0000
|
|
268 0.006855893178819 0.0 1611.48 -31.737180556047 -31.737180556047 -31.721870759555 -31.715014866377 0.0000 0.0000 0.0000 0.0000
|
|
269 0.005695759686104 0.0 1348.94 -31.733516937176 -31.733516937176 -31.720701399991 -31.715005640305 0.0000 0.0000 0.0000 0.0000
|
|
270 0.004698169865549 0.0 1063.70 -31.729798240261 -31.729798240261 -31.719692634297 -31.714994464431 0.0000 0.0000 0.0000 0.0000
|
|
271 0.003833301139789 0.0 777.82 -31.726205786345 -31.726205786345 -31.718816124048 -31.714982822908 0.0000 0.0000 0.0000 0.0000
|
|
272 0.003043224049927 0.0 516.64 -31.722922261719 -31.722922261719 -31.718013992244 -31.714970768194 0.0000 0.0000 0.0000 0.0000
|
|
273 0.002282613182516 0.0 301.21 -31.720094962350 -31.720094962350 -31.717233296558 -31.714950683375 0.0000 0.0000 0.0000 0.0000
|
|
274 0.001562672583655 0.0 143.42 -31.717857923300 -31.717857923300 -31.716495365121 -31.714932692537 0.0000 0.0000 0.0000 0.0000
|
|
275 0.000964919553875 0.0 45.44 -31.716311578972 -31.716311578972 -31.715879860179 -31.714914940626 0.0000 0.0000 0.0000 0.0000
|
|
276 0.000606715266958 0.0 3.14 -31.715540199139 -31.715540199139 -31.715510372275 -31.714903657008 0.0000 0.0000 0.0000 0.0000
|
|
277 0.000579978639853 0.0 10.82 -31.715585248556 -31.715585248556 -31.715482425490 -31.714902446850 0.0000 0.0000 0.0000 0.0000
|
|
278 0.000907253680331 0.0 65.04 -31.716434757866 -31.716434757866 -31.715816837066 -31.714909583385 0.0000 0.0000 0.0000 0.0000
|
|
279 0.001540694230467 0.0 165.96 -31.718038159671 -31.718038159671 -31.716461502053 -31.714920807822 0.0000 0.0000 0.0000 0.0000
|
|
280 0.002391303597421 0.0 316.01 -31.720327516391 -31.720327516391 -31.717325293847 -31.714933990250 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 281
|
|
Pressure of Nuclei (GPa) 0.05585 281
|
|
Pressure Total (GPa) 3.02331 281
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.02 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.72322167708 Hartree a.u.
|
|
kinetic energy = 13.54169 Hartree a.u.
|
|
electrostatic energy = -28.02790 Hartree a.u.
|
|
esr = 0.61958 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -17.37255 Hartree a.u.
|
|
n-l pseudopotential energy = 7.05736 Hartree a.u.
|
|
exchange-correlation energy = -6.92181 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-35.44 -19.55 -14.53 -14.53 -13.66 -5.92 -5.91
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-34.24 -17.71 -12.69 -12.57 -12.57
|
|
|
|
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)
|
|
-0.60808227 0.09601742 1.25706593
|
|
0.09601742 -0.69505790 0.80176198
|
|
1.25706484 0.80176128 10.37306490
|
|
ATOMIC_POSITIONS
|
|
O 0.31707126921453E+01 0.21692174745866E+01 0.53982869324163E+01
|
|
O 0.34037227512216E+01 0.23193466431964E+01 0.74759631119799E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.56589306472843E-04 -0.29489834489971E-04 -0.40517769087092E-03
|
|
O 0.56589306472843E-04 0.29489834489971E-04 0.40517769087101E-03
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.25071347127642E-01 -0.15641075256551E-01 -0.21552915494331E+00
|
|
O 0.24730852656966E-01 0.16291008380149E-01 0.21591506566597E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 5.16E+02 3.3415E-02
|
|
281 0.003359095402030 0.0 516.50 -31.723221677083 -31.723221677083 -31.718314724913 -31.714955629511 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/o2_53.save
|
|
restart file written in 0.052 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.21570 0.00593 (AU)
|
|
ekin : 13.32820 13.20117 (AU)
|
|
epot : -51.34949 -51.86570 (AU)
|
|
total energy : -31.14036 -31.73347 (AU)
|
|
temperature : 469.94719 1319.28869 (K )
|
|
enthalpy : -31.14036 -31.73347 (AU)
|
|
econs : -31.13589 -31.72094 (AU)
|
|
pressure : 2.87511 0.02854 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
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|
|
Called by MAIN_LOOP:
|
|
initialize : 4.76s CPU 1.30s WALL ( 1 calls)
|
|
main_loop : 87.43s CPU 69.00s WALL ( 100 calls)
|
|
cpr_total : 87.52s CPU 69.24s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 87.52s CPU 69.24s WALL ( 100 calls)
|
|
move_electro : 84.50s CPU 67.57s WALL ( 100 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 14.25s CPU 11.01s WALL ( 100 calls)
|
|
vofrho : 58.00s CPU 51.18s WALL ( 100 calls)
|
|
dforce : 6.95s CPU 2.06s WALL ( 600 calls)
|
|
calphi : 0.22s CPU 0.05s WALL ( 100 calls)
|
|
newd : 3.74s CPU 2.89s 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 : 0.15s 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 : 1.31s CPU 0.33s WALL ( 100 calls)
|
|
updatc : 0.08s CPU 0.02s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.84s CPU 0.84s WALL ( 100 calls)
|
|
fftb : 1.74s CPU 1.46s WALL ( 6200 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.04s CPU 0.02s WALL ( 201 calls)
|
|
nlfq : 1.21s CPU 0.30s WALL ( 100 calls)
|
|
nlsm1 : 0.79s CPU 0.20s WALL ( 301 calls)
|
|
nlsm2 : 1.21s CPU 0.30s WALL ( 100 calls)
|
|
fft : 14.41s CPU 11.41s WALL ( 2300 calls)
|
|
ffts : 1.32s CPU 0.45s WALL ( 200 calls)
|
|
fftw : 6.93s CPU 2.63s WALL ( 1800 calls)
|
|
betagx : 2.71s CPU 0.70s WALL ( 1 calls)
|
|
qradx : 1.53s CPU 0.39s WALL ( 1 calls)
|
|
nlinit : 4.68s CPU 1.22s 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)
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|
|
|
|
|
|
|
CP : 1m32.31s CPU 1m10.58s WALL
|
|
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|
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This run was terminated on: 23:36:59 2Mar2017
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=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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