mirror of https://gitlab.com/QEF/q-e.git
373 lines
14 KiB
Plaintext
373 lines
14 KiB
Plaintext
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Program CP v.4.2 starts on 30Aug2010 at 11:51:21
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Job Title: 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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/scratch/daily_test/espresso/pseudo/O.pbe-rrkjus.UPF
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file type is 20: UPF
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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Number of MD Steps = 10
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Print out every 10 MD Steps
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Reads from unit = 53
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Writes to unit = 53
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 900.00
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emass cut-off = 2.80
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 4432.73 [AU]
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ibrav = 14
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alat = 12.00000000
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a1 = 12.00000000 0.00000000 0.00000000
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a2 = 0.00000000 12.00000000 0.00000000
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a3 = 0.00000000 0.00000000 12.00000000
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b1 = 0.08333333 0.00000000 0.00000000
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b2 = 0.00000000 0.08333333 0.00000000
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b3 = 0.00000000 0.00000000 0.08333333
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omega = 1728.00000000
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Energy Cut-offs
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---------------
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Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
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Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
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NOTA BENE: refg, mmx = 0.050000 9600
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
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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 Electron = 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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Using Local Density Approximation with
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Exchange functional: SLATER
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Correlation functional: PERDEW AND WANG
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Using Generalized Gradient Corrections with
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Exchange functional: PERDEW BURKE ERNZERHOF
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Correlation functional: PERDEW BURKE ERNZERHOF
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Exchange-correlation = SLA PW PBE PBE (1434)
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EXX-fraction = 0.00
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Ions Simulation Parameters
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--------------------------
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Ions are 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: iprsta = 2
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
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Stick Mesh
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----------
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nst = 1375, nstw = 175, nsts = 685
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n.st n.stw n.sts n.g n.gw n.gs
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min 2749 349 1369 108671 4801 38401
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max 2749 349 1369 108671 4801 38401
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2749 349 1369 108671 4801 38401
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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 ( nnrx ) = 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 ( nnrx ) = 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 ( nnrx ) = 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(ngmt) MinLocal MaxLocal Average
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54336 54336 54336 54336.00
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Smooth Mesh
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Global(ngst) MinLocal MaxLocal Average
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19201 19201 19201 19201.00
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Wave function Mesh
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Global(ngwt) 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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Scaled positions from standard input
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O 0.271692E+00 0.190604E+00 0.430258E+00
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O 0.271692E+00 0.190604E+00 0.623262E+00
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ibrav = 14 cell parameters
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
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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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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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reading restart file: /scratch/daily_test/espresso/tmp//o2_53.save
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restart file read in 0.019 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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151 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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152 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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153 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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154 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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155 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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156 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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157 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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158 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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159 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 160
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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 energy = -31.75508 Hartree a.u.
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kinetic energy = 13.24606 Hartree a.u.
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electrostatic energy = -28.34903 Hartree a.u.
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esr = 0.29869 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.77587 Hartree a.u.
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n-l pseudopotential energy = 6.92578 Hartree a.u.
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exchange-correlation energy = -6.80201 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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-31.17 -18.71 -12.41 -11.25 -11.25
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Allocated memory (kb) = 100856
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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] : 0.2075
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Center of mass square displacement (a.u.): 0.000000
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Total stress (GPa)
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-0.22259238 0.00012972 0.00004240
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0.00012972 -0.22109825 0.00003245
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0.00004240 0.00003244 -0.22974637
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ATOMIC_POSITIONS
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O 0.326002E+01 0.228690E+01 0.515221E+01
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O 0.326060E+01 0.228758E+01 0.749003E+01
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ATOMIC_VELOCITIES
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O 0.211405E-07 0.227156E-07 -0.353927E-05
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O -0.211405E-07 -0.227156E-07 0.353927E-05
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Forces acting on atoms (au):
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O 0.385365E-03 0.186323E-03 -0.258533E-03
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O 0.378371E-03 0.178943E-03 0.400692E-03
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 0.04 0.0001
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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160 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
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writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
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restart file written in 0.085 sec.
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Averaged Physical Quantities
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accomulated this run
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ekinc : 0.56618 0.00000 (AU)
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ekin : 13.85195 13.24640 (AU)
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epot : -50.76027 -51.92740 (AU)
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total energy : -30.08677 -31.75508 (AU)
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temperature : 0.22609 0.02346 (K )
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enthalpy : -30.08677 -31.75508 (AU)
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econs : -30.08677 -31.75508 (AU)
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pressure : 10.51160 -0.22129 (Gpa)
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volume : 1728.00000 1728.00000 (AU)
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initialize : 7.10s CPU 7.13s WALL ( 1 calls)
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total_time : 8.42s CPU 8.59s WALL ( 10 calls)
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formf : 0.27s CPU 0.27s WALL ( 1 calls)
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rhoofr : 2.23s CPU 2.26s WALL ( 10 calls)
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vofrho : 5.41s CPU 5.53s WALL ( 10 calls)
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dforce : 0.26s CPU 0.26s WALL ( 60 calls)
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calphi : 0.00s CPU 0.00s WALL ( 10 calls)
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ortho : 0.02s CPU 0.02s WALL ( 10 calls)
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ortho_iter : 0.00s CPU 0.00s WALL ( 20 calls)
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rsg : 0.00s CPU 0.00s WALL ( 20 calls)
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rhoset : 0.00s CPU 0.00s WALL ( 20 calls)
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updatc : 0.00s CPU 0.00s WALL ( 20 calls)
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newd : 0.39s CPU 0.39s WALL ( 10 calls)
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calbec : 0.00s CPU 0.00s WALL ( 11 calls)
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prefor : 0.00s CPU 0.00s WALL ( 21 calls)
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strucf : 0.01s CPU 0.01s WALL ( 11 calls)
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nlfl : 0.00s CPU 0.00s WALL ( 10 calls)
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nlfq : 0.02s CPU 0.02s WALL ( 10 calls)
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rhov : 0.16s CPU 0.15s WALL ( 10 calls)
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nlsm1 : 0.01s CPU 0.01s WALL ( 31 calls)
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nlsm2 : 0.02s CPU 0.02s WALL ( 10 calls)
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fft : 1.86s CPU 1.87s WALL ( 230 calls)
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ffts : 0.06s CPU 0.07s WALL ( 20 calls)
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fftw : 0.33s CPU 0.33s WALL ( 180 calls)
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fftb : 0.27s CPU 0.27s WALL ( 620 calls)
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CP : 15.60s CPU 15.83s WALL
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This run was terminated on: 11:51:37 30Aug2010
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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