mirror of https://gitlab.com/QEF/q-e.git
682 lines
27 KiB
Plaintext
682 lines
27 KiB
Plaintext
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Program CP v.4.2 starts on 30Aug2010 at 11:51:37
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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 = 50
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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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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 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 not allowed to move
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Initial random displacement of ionic coordinates
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specie amplitude
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1 0.600000
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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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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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Randomization of SCALED ionic coordinates
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Species 1 atoms = 2
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Old Positions New Positions
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0.271668 0.190575 0.429347 0.264694 0.180843 0.450990
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0.271717 0.190632 0.624172 0.283176 0.193204 0.621864
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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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161 0.10001 0.0 0.0 -30.89246 -30.89246 -30.89246 -30.79245 0.0000 0.0000 0.0000 0.0000
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162 0.25300 0.0 0.0 -31.26485 -31.26485 -31.26485 -31.01185 0.0000 0.0000 0.0000 0.0000
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163 0.33885 0.0 0.0 -31.52005 -31.52005 -31.52005 -31.18120 0.0000 0.0000 0.0000 0.0000
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164 0.33584 0.0 0.0 -31.65619 -31.65619 -31.65619 -31.32035 0.0000 0.0000 0.0000 0.0000
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165 0.23623 0.0 0.0 -31.66278 -31.66278 -31.66278 -31.42655 0.0000 0.0000 0.0000 0.0000
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166 0.12366 0.0 0.0 -31.61222 -31.61222 -31.61222 -31.48856 0.0000 0.0000 0.0000 0.0000
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167 0.05709 0.0 0.0 -31.57689 -31.57689 -31.57689 -31.51980 0.0000 0.0000 0.0000 0.0000
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168 0.04400 0.0 0.0 -31.58483 -31.58483 -31.58483 -31.54084 0.0000 0.0000 0.0000 0.0000
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169 0.05794 0.0 0.0 -31.62262 -31.62262 -31.62262 -31.56468 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 170
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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 = -31.66206 Hartree a.u.
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kinetic energy = 13.62617 Hartree a.u.
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electrostatic energy = -27.97958 Hartree a.u.
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esr = 0.67311 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -17.36371 Hartree a.u.
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n-l pseudopotential energy = 6.98328 Hartree a.u.
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exchange-correlation energy = -6.92822 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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-35.26 -19.77 -14.64 -14.60 -14.00 -5.76 -5.73
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Eigenvalues (eV), kp = 1 , spin = 2
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-34.07 -18.01 -13.08 -12.61 -12.59
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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.): 0.016027
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Total stress (GPa)
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-3.40753452 0.43218602 -1.14918219
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0.43218602 -3.75374890 -1.22003291
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-1.14918453 -1.22003452 11.40234512
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ATOMIC_POSITIONS
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O 0.317633E+01 0.217012E+01 0.541188E+01
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O 0.339811E+01 0.231845E+01 0.746237E+01
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ATOMIC_VELOCITIES
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O 0.336807E-06 0.174517E-06 -0.360748E-05
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O 0.291648E-06 0.126050E-06 0.372446E-05
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Forces acting on atoms (au):
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O -0.256272E+00 -0.348330E+00 0.392006E+00
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O 0.415090E+00 0.935805E-01 0.136282E+00
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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 0.00 0.0354
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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170 0.06927 0.0 0.0 -31.66206 -31.66206 -31.66206 -31.59279 0.0000 0.0000 0.0000 0.0000
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171 0.06472 0.0 0.0 -31.68472 -31.68472 -31.68472 -31.62000 0.0000 0.0000 0.0000 0.0000
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172 0.04838 0.0 0.0 -31.68985 -31.68985 -31.68985 -31.64147 0.0000 0.0000 0.0000 0.0000
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173 0.03101 0.0 0.0 -31.68708 -31.68708 -31.68708 -31.65607 0.0000 0.0000 0.0000 0.0000
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174 0.01989 0.0 0.0 -31.68555 -31.68555 -31.68555 -31.66566 0.0000 0.0000 0.0000 0.0000
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175 0.01569 0.0 0.0 -31.68854 -31.68854 -31.68854 -31.67285 0.0000 0.0000 0.0000 0.0000
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176 0.01521 0.0 0.0 -31.69457 -31.69457 -31.69457 -31.67936 0.0000 0.0000 0.0000 0.0000
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177 0.01508 0.0 0.0 -31.70077 -31.70077 -31.70077 -31.68569 0.0000 0.0000 0.0000 0.0000
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178 0.01368 0.0 0.0 -31.70520 -31.70520 -31.70520 -31.69152 0.0000 0.0000 0.0000 0.0000
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179 0.01109 0.0 0.0 -31.70749 -31.70749 -31.70749 -31.69640 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 180
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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 = -31.70830 Hartree a.u.
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kinetic energy = 13.60114 Hartree a.u.
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electrostatic energy = -27.97700 Hartree a.u.
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esr = 0.67311 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -17.53869 Hartree a.u.
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n-l pseudopotential energy = 7.16076 Hartree a.u.
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exchange-correlation energy = -6.95451 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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-35.62 -19.26 -14.54 -14.53 -13.55 -5.60 -5.60
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Eigenvalues (eV), kp = 1 , spin = 2
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-34.42 -17.43 -12.59 -12.57 -12.55
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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.): 0.016027
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Total stress (GPa)
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0.15588943 0.12518850 -0.15806225
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0.12518850 0.07095398 -0.19964963
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-0.15806270 -0.19964993 13.81829891
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ATOMIC_POSITIONS
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O 0.317633E+01 0.217012E+01 0.541188E+01
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O 0.339811E+01 0.231845E+01 0.746237E+01
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ATOMIC_VELOCITIES
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O 0.336807E-06 0.174517E-06 -0.360748E-05
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O 0.291648E-06 0.126050E-06 0.372446E-05
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Forces acting on atoms (au):
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O -0.372130E-01 -0.778260E-01 -0.237970E+00
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O 0.738483E-01 0.274194E-03 0.273320E+00
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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 0.00 0.0354
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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180 0.00818 0.0 0.0 -31.70830 -31.70830 -31.70830 -31.70013 0.0000 0.0000 0.0000 0.0000
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181 0.00581 0.0 0.0 -31.70862 -31.70862 -31.70862 -31.70281 0.0000 0.0000 0.0000 0.0000
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182 0.00436 0.0 0.0 -31.70916 -31.70916 -31.70916 -31.70480 0.0000 0.0000 0.0000 0.0000
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183 0.00371 0.0 0.0 -31.71014 -31.71014 -31.71014 -31.70642 0.0000 0.0000 0.0000 0.0000
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184 0.00343 0.0 0.0 -31.71133 -31.71133 -31.71133 -31.70790 0.0000 0.0000 0.0000 0.0000
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185 0.00314 0.0 0.0 -31.71238 -31.71238 -31.71238 -31.70925 0.0000 0.0000 0.0000 0.0000
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186 0.00266 0.0 0.0 -31.71306 -31.71306 -31.71306 -31.71041 0.0000 0.0000 0.0000 0.0000
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187 0.00206 0.0 0.0 -31.71338 -31.71338 -31.71338 -31.71133 0.0000 0.0000 0.0000 0.0000
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188 0.00151 0.0 0.0 -31.71353 -31.71353 -31.71353 -31.71201 0.0000 0.0000 0.0000 0.0000
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189 0.00114 0.0 0.0 -31.71367 -31.71367 -31.71367 -31.71253 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 190
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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 = -31.71388 Hartree a.u.
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kinetic energy = 13.57503 Hartree a.u.
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electrostatic energy = -27.96976 Hartree a.u.
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esr = 0.67311 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -17.53299 Hartree a.u.
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n-l pseudopotential energy = 7.16648 Hartree a.u.
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exchange-correlation energy = -6.95264 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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-35.90 -19.27 -14.68 -14.68 -13.53 -5.67 -5.67
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Eigenvalues (eV), kp = 1 , spin = 2
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-34.71 -17.43 -12.72 -12.71 -12.53
|
|
|
|
Allocated memory (kb) = 100856
|
|
|
|
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] : 0.2075
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.016027
|
|
|
|
Total stress (GPa)
|
|
0.76637989 0.06354459 1.85821522
|
|
0.06354459 0.71444367 1.29659584
|
|
1.85821403 1.29659503 12.21401255
|
|
ATOMIC_POSITIONS
|
|
O 0.317633E+01 0.217012E+01 0.541188E+01
|
|
O 0.339811E+01 0.231845E+01 0.746237E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.336807E-06 0.174517E-06 -0.360748E-05
|
|
O 0.291648E-06 0.126050E-06 0.372446E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.275561E-01 -0.597198E-02 -0.408147E+00
|
|
O 0.151631E-01 0.228002E-01 0.370232E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00 0.0354
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
190 0.00093 0.0 0.0 -31.71388 -31.71388 -31.71388 -31.71295 0.0000 0.0000 0.0000 0.0000
|
|
191 0.00081 0.0 0.0 -31.71411 -31.71411 -31.71411 -31.71330 0.0000 0.0000 0.0000 0.0000
|
|
192 0.00071 0.0 0.0 -31.71432 -31.71432 -31.71432 -31.71361 0.0000 0.0000 0.0000 0.0000
|
|
193 0.00060 0.0 0.0 -31.71447 -31.71447 -31.71447 -31.71387 0.0000 0.0000 0.0000 0.0000
|
|
194 0.00050 0.0 0.0 -31.71458 -31.71458 -31.71458 -31.71409 0.0000 0.0000 0.0000 0.0000
|
|
195 0.00040 0.0 0.0 -31.71467 -31.71467 -31.71467 -31.71427 0.0000 0.0000 0.0000 0.0000
|
|
196 0.00033 0.0 0.0 -31.71474 -31.71474 -31.71474 -31.71441 0.0000 0.0000 0.0000 0.0000
|
|
197 0.00026 0.0 0.0 -31.71478 -31.71478 -31.71478 -31.71453 0.0000 0.0000 0.0000 0.0000
|
|
198 0.00019 0.0 0.0 -31.71481 -31.71481 -31.71481 -31.71462 0.0000 0.0000 0.0000 0.0000
|
|
199 0.00015 0.0 0.0 -31.71483 -31.71483 -31.71483 -31.71468 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 200
|
|
|
|
from rhoofr: total integrated electronic density
|
|
spin up
|
|
in g-space = 7.000000 in r-space = 7.000000
|
|
spin down
|
|
in g-space = 5.000000 in r-space = 5.000000
|
|
|
|
|
|
total energy = -31.71486 Hartree a.u.
|
|
kinetic energy = 13.56992 Hartree a.u.
|
|
electrostatic energy = -27.97175 Hartree a.u.
|
|
esr = 0.67311 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -17.50538 Hartree a.u.
|
|
n-l pseudopotential energy = 7.13958 Hartree a.u.
|
|
exchange-correlation energy = -6.94723 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-35.88 -19.32 -14.70 -14.70 -13.60 -5.71 -5.71
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-34.69 -17.48 -12.73 -12.73 -12.61
|
|
|
|
Allocated memory (kb) = 100856
|
|
|
|
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] : 0.2075
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.016027
|
|
|
|
Total stress (GPa)
|
|
0.18390478 0.09066726 1.30705192
|
|
0.09066726 0.10884868 0.87427388
|
|
1.30705098 0.87427326 12.18286560
|
|
ATOMIC_POSITIONS
|
|
O 0.317633E+01 0.217012E+01 0.541188E+01
|
|
O 0.339811E+01 0.231845E+01 0.746237E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.336807E-06 0.174517E-06 -0.360748E-05
|
|
O 0.291648E-06 0.126050E-06 0.372446E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.376073E-01 -0.260726E-01 -0.347704E+00
|
|
O 0.385027E-01 0.243488E-01 0.352196E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00 0.0354
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
200 0.00012 0.0 0.0 -31.71486 -31.71486 -31.71486 -31.71474 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
|
|
restart file written in 0.085 sec.
|
|
|
|
201 0.00011 0.0 0.0 -31.71490 -31.71490 -31.71490 -31.71478 0.0000 0.0000 0.0000 0.0000
|
|
202 0.00011 0.0 0.0 -31.71493 -31.71493 -31.71493 -31.71483 0.0000 0.0000 0.0000 0.0000
|
|
203 0.00009 0.0 0.0 -31.71496 -31.71496 -31.71496 -31.71487 0.0000 0.0000 0.0000 0.0000
|
|
204 0.00007 0.0 0.0 -31.71497 -31.71497 -31.71497 -31.71490 0.0000 0.0000 0.0000 0.0000
|
|
205 0.00005 0.0 0.0 -31.71498 -31.71498 -31.71498 -31.71492 0.0000 0.0000 0.0000 0.0000
|
|
206 0.00004 0.0 0.0 -31.71498 -31.71498 -31.71498 -31.71494 0.0000 0.0000 0.0000 0.0000
|
|
207 0.00003 0.0 0.0 -31.71498 -31.71498 -31.71498 -31.71495 0.0000 0.0000 0.0000 0.0000
|
|
208 0.00003 0.0 0.0 -31.71499 -31.71499 -31.71499 -31.71496 0.0000 0.0000 0.0000 0.0000
|
|
209 0.00002 0.0 0.0 -31.71500 -31.71500 -31.71500 -31.71497 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 210
|
|
|
|
from rhoofr: total integrated electronic density
|
|
spin up
|
|
in g-space = 7.000000 in r-space = 7.000000
|
|
spin down
|
|
in g-space = 5.000000 in r-space = 5.000000
|
|
|
|
|
|
total energy = -31.71501 Hartree a.u.
|
|
kinetic energy = 13.56277 Hartree a.u.
|
|
electrostatic energy = -27.97152 Hartree a.u.
|
|
esr = 0.67311 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -17.49206 Hartree a.u.
|
|
n-l pseudopotential energy = 7.13026 Hartree a.u.
|
|
exchange-correlation energy = -6.94446 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-35.91 -19.34 -14.73 -14.72 -13.62 -5.74 -5.74
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-34.72 -17.51 -12.76 -12.76 -12.64
|
|
|
|
Allocated memory (kb) = 100856
|
|
|
|
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] : 0.2075
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.016027
|
|
|
|
Total stress (GPa)
|
|
-0.07881850 0.10504306 1.31551050
|
|
0.10504306 -0.16192204 0.87440403
|
|
1.31550953 0.87440338 12.08144713
|
|
ATOMIC_POSITIONS
|
|
O 0.317633E+01 0.217012E+01 0.541188E+01
|
|
O 0.339811E+01 0.231845E+01 0.746237E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.336807E-06 0.174517E-06 -0.360748E-05
|
|
O 0.291648E-06 0.126050E-06 0.372446E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.403449E-01 -0.263947E-01 -0.351123E+00
|
|
O 0.392407E-01 0.269129E-01 0.351825E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00 0.0354
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
210 0.00002 0.0 0.0 -31.71501 -31.71501 -31.71501 -31.71498 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
|
|
restart file written in 0.084 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accomulated this run
|
|
ekinc : 0.44039 0.03784 (AU)
|
|
ekin : 13.78793 13.58306 (AU)
|
|
epot : -51.14350 -52.36985 (AU)
|
|
total energy : -30.46336 -31.66844 (AU)
|
|
temperature : 0.17226 0.00000 (K )
|
|
enthalpy : -30.46336 -31.66844 (AU)
|
|
econs : -30.46336 -31.66844 (AU)
|
|
pressure : 8.98620 4.10493 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
initialize : 7.10s CPU 7.14s WALL ( 1 calls)
|
|
total_time : 41.30s CPU 42.02s WALL ( 50 calls)
|
|
formf : 0.27s CPU 0.27s WALL ( 1 calls)
|
|
rhoofr : 10.97s CPU 11.01s WALL ( 50 calls)
|
|
vofrho : 26.46s CPU 27.05s WALL ( 50 calls)
|
|
dforce : 1.27s CPU 1.27s WALL ( 300 calls)
|
|
calphi : 0.02s CPU 0.02s WALL ( 50 calls)
|
|
ortho : 0.10s CPU 0.10s WALL ( 50 calls)
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
rhoset : 0.02s CPU 0.01s WALL ( 100 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
newd : 1.91s CPU 1.92s WALL ( 50 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 51 calls)
|
|
prefor : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
nlfq : 0.10s CPU 0.09s WALL ( 50 calls)
|
|
rhov : 0.76s CPU 0.76s WALL ( 50 calls)
|
|
nlsm1 : 0.06s CPU 0.06s WALL ( 151 calls)
|
|
nlsm2 : 0.10s CPU 0.09s WALL ( 50 calls)
|
|
fft : 9.16s CPU 9.15s WALL ( 1150 calls)
|
|
ffts : 0.33s CPU 0.33s WALL ( 100 calls)
|
|
fftw : 1.64s CPU 1.63s WALL ( 900 calls)
|
|
fftb : 1.33s CPU 1.32s WALL ( 3100 calls)
|
|
|
|
|
|
|
|
CP : 48.49s CPU 49.27s WALL
|
|
|
|
|
|
This run was terminated on: 11:52:26 30Aug2010
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|