mirror of https://gitlab.com/QEF/q-e.git
553 lines
29 KiB
Plaintext
553 lines
29 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:34:15
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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-2.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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verlet algorithm for electron dynamics
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with friction frice = 0.1000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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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 = 0.1000 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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51 0.010896714091859 0.0 1.21 -31.681842616249 -31.681842616249 -31.681831127617 -31.670934413525 0.0000 0.0000 0.0000 0.0000
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52 0.015129597786332 0.0 8.29 -31.691485388942 -31.691485388942 -31.691406663087 -31.676277065300 0.0000 0.0000 0.0000 0.0000
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53 0.018547746352210 0.0 15.04 -31.701866474372 -31.701866474372 -31.701723592636 -31.683175846284 0.0000 0.0000 0.0000 0.0000
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54 0.020804436508753 0.0 17.84 -31.712185194548 -31.712185194548 -31.712015747429 -31.691211310920 0.0000 0.0000 0.0000 0.0000
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55 0.021786282064626 0.0 16.65 -31.721818459794 -31.721818459794 -31.721660306057 -31.699874023992 0.0000 0.0000 0.0000 0.0000
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56 0.021558474491122 0.0 13.36 -31.730339219484 -31.730339219484 -31.730212270648 -31.708653796157 0.0000 0.0000 0.0000 0.0000
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57 0.020306495194083 0.0 9.87 -31.737500627698 -31.737500627698 -31.737406868494 -31.717100373300 0.0000 0.0000 0.0000 0.0000
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58 0.018285531347198 0.0 7.19 -31.743212161417 -31.743212161417 -31.743143861283 -31.724858329936 0.0000 0.0000 0.0000 0.0000
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59 0.015779377706680 0.0 5.53 -31.747515706867 -31.747515706867 -31.747463153170 -31.731683775463 0.0000 0.0000 0.0000 0.0000
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60 0.013065305046360 0.0 4.69 -31.750556590743 -31.750556590743 -31.750512009680 -31.737446704633 0.0000 0.0000 0.0000 0.0000
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61 0.010383950660946 0.0 4.36 -31.752545982351 -31.752545982351 -31.752504574768 -31.742120624107 0.0000 0.0000 0.0000 0.0000
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62 0.007917986399139 0.0 4.22 -31.753720100672 -31.753720100672 -31.753679989875 -31.745762003476 0.0000 0.0000 0.0000 0.0000
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63 0.005783771185013 0.0 4.02 -31.754306437774 -31.754306437774 -31.754268225746 -31.748484454561 0.0000 0.0000 0.0000 0.0000
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64 0.004035895364526 0.0 3.60 -31.754503381434 -31.754503381434 -31.754469181271 -31.750433285906 0.0000 0.0000 0.0000 0.0000
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65 0.002679820150983 0.0 2.94 -31.754472127158 -31.754472127158 -31.754444153849 -31.751764333698 0.0000 0.0000 0.0000 0.0000
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66 0.001686594675691 0.0 2.17 -31.754335564938 -31.754335564938 -31.754314905056 -31.752628310381 0.0000 0.0000 0.0000 0.0000
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67 0.001005905186147 0.0 1.45 -31.754179877215 -31.754179877215 -31.754166064735 -31.753160159549 0.0000 0.0000 0.0000 0.0000
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68 0.000576676864913 0.0 0.90 -31.754057800917 -31.754057800917 -31.754049259905 -31.753472583040 0.0000 0.0000 0.0000 0.0000
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69 0.000335755636748 0.0 0.54 -31.753994177847 -31.753994177847 -31.753989038988 -31.753653283351 0.0000 0.0000 0.0000 0.0000
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70 0.000224798610811 0.0 0.34 -31.753993522316 -31.753993522316 -31.753990245230 -31.753765446619 0.0000 0.0000 0.0000 0.0000
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71 0.000194849861858 0.0 0.26 -31.754047994816 -31.754047994816 -31.754045567150 -31.753850717288 0.0000 0.0000 0.0000 0.0000
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72 0.000208243761938 0.0 0.23 -31.754143873292 -31.754143873292 -31.754141719503 -31.753933475741 0.0000 0.0000 0.0000 0.0000
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73 0.000238271138219 0.0 0.23 -31.754265753722 -31.754265753722 -31.754263591203 -31.754025320065 0.0000 0.0000 0.0000 0.0000
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74 0.000267621598084 0.0 0.24 -31.754398982241 -31.754398982241 -31.754396740495 -31.754129118897 0.0000 0.0000 0.0000 0.0000
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75 0.000286517540708 0.0 0.23 -31.754531095448 -31.754531095448 -31.754528868671 -31.754242351131 0.0000 0.0000 0.0000 0.0000
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76 0.000290944426935 0.0 0.21 -31.754652774613 -31.754652774613 -31.754650746521 -31.754359802094 0.0000 0.0000 0.0000 0.0000
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77 0.000280989013551 0.0 0.17 -31.754758232956 -31.754758232956 -31.754756573020 -31.754475584007 0.0000 0.0000 0.0000 0.0000
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78 0.000259256703581 0.0 0.13 -31.754844938337 -31.754844938337 -31.754843721518 -31.754584464814 0.0000 0.0000 0.0000 0.0000
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79 0.000229482403222 0.0 0.09 -31.754912857249 -31.754912857249 -31.754912048804 -31.754682566401 0.0000 0.0000 0.0000 0.0000
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80 0.000195506585951 0.0 0.05 -31.754963578125 -31.754963578125 -31.754963075441 -31.754767568855 0.0000 0.0000 0.0000 0.0000
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81 0.000160680278905 0.0 0.03 -31.754999578129 -31.754999578129 -31.754999267460 -31.754838587181 0.0000 0.0000 0.0000 0.0000
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82 0.000127610389397 0.0 0.02 -31.755023726770 -31.755023726770 -31.755023518940 -31.754895908551 0.0000 0.0000 0.0000 0.0000
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83 0.000098096895619 0.0 0.02 -31.755038937271 -31.755038937271 -31.755038775138 -31.754940678242 0.0000 0.0000 0.0000 0.0000
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84 0.000073160835634 0.0 0.02 -31.755047895851 -31.755047895851 -31.755047747185 -31.754974586349 0.0000 0.0000 0.0000 0.0000
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85 0.000053134347295 0.0 0.02 -31.755052852943 -31.755052852943 -31.755052702960 -31.754999568613 0.0000 0.0000 0.0000 0.0000
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86 0.000037809959223 0.0 0.02 -31.755055520769 -31.755055520769 -31.755055368106 -31.755017558146 0.0000 0.0000 0.0000 0.0000
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87 0.000026626584410 0.0 0.02 -31.755057091610 -31.755057091610 -31.755056944358 -31.755030317774 0.0000 0.0000 0.0000 0.0000
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88 0.000018848931048 0.0 0.01 -31.755058319834 -31.755058319834 -31.755058189308 -31.755039340377 0.0000 0.0000 0.0000 0.0000
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89 0.000013704816592 0.0 0.01 -31.755059632862 -31.755059632862 -31.755059527109 -31.755045822292 0.0000 0.0000 0.0000 0.0000
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90 0.000010472046321 0.0 0.01 -31.755061209236 -31.755061209236 -31.755061129711 -31.755050657665 0.0000 0.0000 0.0000 0.0000
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91 0.000008527313788 0.0 0.01 -31.755063053877 -31.755063053877 -31.755062996355 -31.755054469041 0.0000 0.0000 0.0000 0.0000
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92 0.000007371730697 0.0 0.00 -31.755065084547 -31.755065084547 -31.755065042296 -31.755057670566 0.0000 0.0000 0.0000 0.0000
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93 0.000006639139508 0.0 0.00 -31.755067170267 -31.755067170267 -31.755067136838 -31.755060497698 0.0000 0.0000 0.0000 0.0000
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94 0.000006087916639 0.0 0.00 -31.755069182492 -31.755069182492 -31.755069152958 -31.755063065041 0.0000 0.0000 0.0000 0.0000
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95 0.000005579099970 0.0 0.00 -31.755071022472 -31.755071022472 -31.755070993584 -31.755065414484 0.0000 0.0000 0.0000 0.0000
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96 0.000005048179205 0.0 0.00 -31.755072634032 -31.755072634032 -31.755072604154 -31.755067555974 0.0000 0.0000 0.0000 0.0000
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97 0.000004478621996 0.0 0.00 -31.755073983649 -31.755073983649 -31.755073952728 -31.755069474106 0.0000 0.0000 0.0000 0.0000
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98 0.000003881526152 0.0 0.00 -31.755075069079 -31.755075069079 -31.755075038384 -31.755071156858 0.0000 0.0000 0.0000 0.0000
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99 0.000003281409229 0.0 0.00 -31.755075907831 -31.755075907831 -31.755075879248 -31.755072597838 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 100
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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) -10.77299 100
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Pressure of Nuclei (GPa) 0.00000 100
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Pressure Total (GPa) -0.22431 100
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Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
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total energy = -31.75507653119 Hartree a.u.
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kinetic energy = 13.24604 Hartree a.u.
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electrostatic energy = -28.34910 Hartree a.u.
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esr = 0.29863 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.77580 Hartree a.u.
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n-l pseudopotential energy = 6.92577 Hartree a.u.
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exchange-correlation energy = -6.80200 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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-32.46 -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 -11.25 -11.25
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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)
|
|
-0.22113925 0.00108024 0.00100045
|
|
0.00108024 -0.22015544 -0.00044943
|
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0.00100047 -0.00044943 -0.23163605
|
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ATOMIC_POSITIONS
|
|
O 0.32612421603886E+01 0.22872075747094E+01 0.51521758168234E+01
|
|
O 0.32593758396114E+01 0.22872804252906E+01 0.74900621831766E+01
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|
|
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ATOMIC_VELOCITIES
|
|
O 0.87697560269273E-07 -0.61071333407048E-08 -0.91897641002481E-06
|
|
O -0.87697560297029E-07 0.61071333407048E-08 0.91897641008032E-06
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.37437317214532E-03 0.18420701147360E-03 -0.31121555011424E-03
|
|
O 0.39805379653643E-03 0.16848063187852E-03 0.19992965609977E-03
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|
|
|
|
|
|
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Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.62E-03 1.1999E-04
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
100 0.000002706264747 0.0 0.00 -31.755076531187 -31.755076531187 -31.755076506331 -31.755073800066 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 0.048 sec.
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101 0.000002180619279 0.0 0.00 -31.755076983159 -31.755076983159 -31.755076962756 -31.755074782137 0.0000 0.0000 0.0000 0.0000
|
|
102 0.000001721426504 0.0 0.00 -31.755077301769 -31.755077301769 -31.755077285572 -31.755075564146 0.0000 0.0000 0.0000 0.0000
|
|
103 0.000001336802611 0.0 0.00 -31.755077525785 -31.755077525785 -31.755077512897 -31.755076176095 0.0000 0.0000 0.0000 0.0000
|
|
104 0.000001026990208 0.0 0.00 -31.755077686230 -31.755077686230 -31.755077675540 -31.755076648549 0.0000 0.0000 0.0000 0.0000
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|
105 0.000000786442261 0.0 0.00 -31.755077806906 -31.755077806906 -31.755077797395 -31.755077010953 0.0000 0.0000 0.0000 0.0000
|
|
106 0.000000606036798 0.0 0.00 -31.755077906258 -31.755077906258 -31.755077897156 -31.755077291119 0.0000 0.0000 0.0000 0.0000
|
|
107 0.000000474934947 0.0 0.00 -31.755077990053 -31.755077990053 -31.755077980884 -31.755077505949 0.0000 0.0000 0.0000 0.0000
|
|
108 0.000000382012011 0.0 0.00 -31.755078072047 -31.755078072047 -31.755078062648 -31.755077680636 0.0000 0.0000 0.0000 0.0000
|
|
109 0.000000316919487 0.0 0.00 -31.755078149926 -31.755078149926 -31.755078140411 -31.755077823491 0.0000 0.0000 0.0000 0.0000
|
|
110 0.000000270795779 0.0 0.00 -31.755078224815 -31.755078224815 -31.755078215479 -31.755077944683 0.0000 0.0000 0.0000 0.0000
|
|
111 0.000000236620307 0.0 0.00 -31.755078294321 -31.755078294321 -31.755078285507 -31.755078048887 0.0000 0.0000 0.0000 0.0000
|
|
112 0.000000209253869 0.0 0.00 -31.755078359733 -31.755078359733 -31.755078351701 -31.755078142447 0.0000 0.0000 0.0000 0.0000
|
|
113 0.000000185266442 0.0 0.00 -31.755078418789 -31.755078418789 -31.755078411645 -31.755078226378 0.0000 0.0000 0.0000 0.0000
|
|
114 0.000000162660265 0.0 0.00 -31.755078468751 -31.755078468751 -31.755078462452 -31.755078299792 0.0000 0.0000 0.0000 0.0000
|
|
115 0.000000140557169 0.0 0.00 -31.755078507892 -31.755078507892 -31.755078502292 -31.755078361735 0.0000 0.0000 0.0000 0.0000
|
|
116 0.000000118878761 0.0 0.00 -31.755078540261 -31.755078540261 -31.755078535175 -31.755078416296 0.0000 0.0000 0.0000 0.0000
|
|
117 0.000000098034806 0.0 0.00 -31.755078563297 -31.755078563297 -31.755078558554 -31.755078460519 0.0000 0.0000 0.0000 0.0000
|
|
118 0.000000078642348 0.0 0.00 -31.755078579374 -31.755078579374 -31.755078574845 -31.755078496203 0.0000 0.0000 0.0000 0.0000
|
|
119 0.000000061302971 0.0 0.00 -31.755078590984 -31.755078590984 -31.755078586601 -31.755078525298 0.0000 0.0000 0.0000 0.0000
|
|
120 0.000000046456816 0.0 0.00 -31.755078598784 -31.755078598784 -31.755078594532 -31.755078548075 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.464568D-07 0.1D-05 0.780020D-08 0.1D-07 0.000000D+00 0.1D-02
|
|
MAIN: convergence achieved for system relaxation
|
|
|
|
* Physical Quantities at step: 121
|
|
Pressure of Nuclei (GPa) 0.00000 121
|
|
Pressure Total (GPa) -0.22780 121
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.75507860429 Hartree a.u.
|
|
kinetic energy = 13.24570 Hartree a.u.
|
|
electrostatic energy = -28.34935 Hartree a.u.
|
|
esr = 0.29837 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -16.77520 Hartree a.u.
|
|
n-l pseudopotential energy = 6.92563 Hartree a.u.
|
|
exchange-correlation energy = -6.80186 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-32.45 -20.58 -13.29 -13.22 -13.22 -6.98 -6.98
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-31.16 -18.71 -12.41 -11.24 -11.24
|
|
|
|
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.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
-0.22263002 0.00017845 -0.00021506
|
|
0.00017845 -0.22109332 0.00007719
|
|
-0.00021505 0.00007719 -0.23968753
|
|
ATOMIC_POSITIONS
|
|
O 0.32612397833773E+01 0.22872090670706E+01 0.51520400318263E+01
|
|
O 0.32593782166227E+01 0.22872789329294E+01 0.74901979681737E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.78160471150834E-08 -0.31009858569853E-09 -0.37458251944678E-06
|
|
O 0.78160471428390E-08 0.31009855794295E-09 0.37458251944678E-06
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.38322441658343E-03 0.18027716492364E-03 -0.86416035532277E-04
|
|
O 0.37827950794526E-03 0.18394433042802E-03 0.23811060193074E-03
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 4.31E-04 1.2297E-04
|
|
121 0.000000034314302 0.0 0.00 -31.755078604289 -31.755078604289 -31.755078600195 -31.755078565881 0.0000 0.0000 0.0000 0.0000
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.343143D-07 0.1D-05 0.550513D-08 0.1D-07 0.000000D+00 0.1D-02
|
|
MAIN: convergence achieved for system relaxation
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/o2_53.save
|
|
restart file written in 0.047 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.48037 0.00301 (AU)
|
|
ekin : 13.33476 13.25511 (AU)
|
|
epot : -50.45366 -51.93612 (AU)
|
|
total energy : -30.38115 -31.75017 (AU)
|
|
temperature : 1.04363 1.77859 (K )
|
|
enthalpy : -30.38115 -31.75017 (AU)
|
|
econs : -30.38114 -31.75015 (AU)
|
|
pressure : 4.97692 -0.08241 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 4.77s CPU 1.31s WALL ( 1 calls)
|
|
main_loop : 61.79s CPU 48.72s WALL ( 71 calls)
|
|
cpr_total : 61.84s CPU 48.88s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 61.84s CPU 48.88s WALL ( 71 calls)
|
|
move_electro : 59.70s CPU 47.68s WALL ( 71 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 10.14s CPU 7.84s WALL ( 71 calls)
|
|
vofrho : 40.84s CPU 36.01s WALL ( 71 calls)
|
|
dforce : 4.93s CPU 1.47s WALL ( 426 calls)
|
|
calphi : 0.16s CPU 0.04s WALL ( 71 calls)
|
|
newd : 2.67s CPU 2.06s WALL ( 71 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 71 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.04s CPU 0.01s WALL ( 142 calls)
|
|
rsg : 0.01s CPU 0.00s WALL ( 142 calls)
|
|
rhoset : 0.10s CPU 0.03s WALL ( 142 calls)
|
|
sigset : 0.10s CPU 0.03s WALL ( 142 calls)
|
|
tauset : 0.10s CPU 0.03s WALL ( 142 calls)
|
|
ortho : 0.92s CPU 0.23s WALL ( 71 calls)
|
|
updatc : 0.06s CPU 0.01s WALL ( 71 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.60s CPU 0.60s WALL ( 71 calls)
|
|
fftb : 1.25s CPU 1.04s WALL ( 4402 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.03s CPU 0.01s WALL ( 143 calls)
|
|
nlfq : 0.87s CPU 0.22s WALL ( 71 calls)
|
|
nlsm1 : 0.57s CPU 0.14s WALL ( 214 calls)
|
|
nlsm2 : 0.86s CPU 0.22s WALL ( 71 calls)
|
|
fft : 10.26s CPU 8.13s WALL ( 1633 calls)
|
|
ffts : 0.93s CPU 0.32s WALL ( 142 calls)
|
|
fftw : 4.93s CPU 1.87s WALL ( 1278 calls)
|
|
betagx : 2.72s CPU 0.70s WALL ( 1 calls)
|
|
qradx : 1.54s CPU 0.39s WALL ( 1 calls)
|
|
nlinit : 4.70s CPU 1.23s WALL ( 1 calls)
|
|
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
newnlinit : 0.04s CPU 0.02s WALL ( 1 calls)
|
|
from_restart : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.02s CPU 0.01s WALL ( 72 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 72 calls)
|
|
|
|
|
|
|
|
CP : 1m 6.64s CPU 0m50.23s WALL
|
|
|
|
|
|
This run was terminated on: 23:35: 5 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|