mirror of https://gitlab.com/QEF/q-e.git
455 lines
23 KiB
Plaintext
455 lines
23 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:35:13
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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-4.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 = 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 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 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: 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 0.029 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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0.271770 0.190601 0.429330 0.264796 0.180868 0.450973
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0.271615 0.190607 0.624190 0.283073 0.193179 0.621881
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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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132 0.100077959529079 0.0 0.00 -30.892233438227 -30.892233438227 -30.892233438227 -30.792155478698 0.0000 0.0000 0.0000 0.0000
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133 0.253199125328472 0.0 0.00 -31.264857508388 -31.264857508388 -31.264857508388 -31.011658383059 0.0000 0.0000 0.0000 0.0000
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134 0.339081193350982 0.0 0.00 -31.520168036576 -31.520168036576 -31.520168036576 -31.181086843225 0.0000 0.0000 0.0000 0.0000
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135 0.335978864908835 0.0 0.00 -31.656282517731 -31.656282517731 -31.656282517731 -31.320303652822 0.0000 0.0000 0.0000 0.0000
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136 0.236258903763927 0.0 0.00 -31.662778776119 -31.662778776119 -31.662778776119 -31.426519872355 0.0000 0.0000 0.0000 0.0000
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137 0.123629627991299 0.0 0.00 -31.612158179291 -31.612158179291 -31.612158179291 -31.488528551300 0.0000 0.0000 0.0000 0.0000
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138 0.057069615334591 0.0 0.00 -31.576830640975 -31.576830640975 -31.576830640975 -31.519761025640 0.0000 0.0000 0.0000 0.0000
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139 0.044011014804375 0.0 0.00 -31.584808763957 -31.584808763957 -31.584808763957 -31.540797749153 0.0000 0.0000 0.0000 0.0000
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140 0.057982505834363 0.0 0.00 -31.622639396727 -31.622639396727 -31.622639396727 -31.564656890892 0.0000 0.0000 0.0000 0.0000
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141 0.069318031795333 0.0 0.00 -31.662100468241 -31.662100468241 -31.662100468241 -31.592782436446 0.0000 0.0000 0.0000 0.0000
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142 0.064754364833095 0.0 0.00 -31.684763789867 -31.684763789867 -31.684763789867 -31.620009425034 0.0000 0.0000 0.0000 0.0000
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143 0.048388332921707 0.0 0.00 -31.689877457925 -31.689877457925 -31.689877457925 -31.641489125004 0.0000 0.0000 0.0000 0.0000
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144 0.031011985202369 0.0 0.00 -31.687097935968 -31.687097935968 -31.687097935968 -31.656085950765 0.0000 0.0000 0.0000 0.0000
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145 0.019890130323314 0.0 0.00 -31.685567308546 -31.685567308546 -31.685567308546 -31.665677178222 0.0000 0.0000 0.0000 0.0000
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146 0.015697899294333 0.0 0.00 -31.688569584566 -31.688569584566 -31.688569584566 -31.672871685272 0.0000 0.0000 0.0000 0.0000
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147 0.015217987703234 0.0 0.00 -31.694608374529 -31.694608374529 -31.694608374529 -31.679390386826 0.0000 0.0000 0.0000 0.0000
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148 0.015086824938800 0.0 0.00 -31.700803596151 -31.700803596151 -31.700803596151 -31.685716771212 0.0000 0.0000 0.0000 0.0000
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149 0.013685616785055 0.0 0.00 -31.705238083123 -31.705238083123 -31.705238083123 -31.691552466338 0.0000 0.0000 0.0000 0.0000
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150 0.011089327070063 0.0 0.00 -31.707527847120 -31.707527847120 -31.707527847120 -31.696438520050 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 0.046 sec.
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151 0.008180130659491 0.0 0.00 -31.708341061224 -31.708341061224 -31.708341061224 -31.700160930564 0.0000 0.0000 0.0000 0.0000
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152 0.005811394280304 0.0 0.00 -31.708657687431 -31.708657687431 -31.708657687431 -31.702846293151 0.0000 0.0000 0.0000 0.0000
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153 0.004365247781085 0.0 0.00 -31.709197353037 -31.709197353037 -31.709197353037 -31.704832105256 0.0000 0.0000 0.0000 0.0000
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154 0.003711407530944 0.0 0.00 -31.710172826454 -31.710172826454 -31.710172826454 -31.706461418923 0.0000 0.0000 0.0000 0.0000
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155 0.003434185182549 0.0 0.00 -31.711368742102 -31.711368742102 -31.711368742102 -31.707934556920 0.0000 0.0000 0.0000 0.0000
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156 0.003138913136422 0.0 0.00 -31.712421653040 -31.712421653040 -31.712421653040 -31.709282739903 0.0000 0.0000 0.0000 0.0000
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157 0.002657195781906 0.0 0.00 -31.713101025309 -31.713101025309 -31.713101025309 -31.710443829527 0.0000 0.0000 0.0000 0.0000
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158 0.002059108653881 0.0 0.00 -31.713423082706 -31.713423082706 -31.713423082706 -31.711363974052 0.0000 0.0000 0.0000 0.0000
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159 0.001515089574276 0.0 0.00 -31.713567714530 -31.713567714530 -31.713567714530 -31.712052624956 0.0000 0.0000 0.0000 0.0000
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160 0.001139924465012 0.0 0.00 -31.713710876303 -31.713710876303 -31.713710876303 -31.712570951838 0.0000 0.0000 0.0000 0.0000
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161 0.000930736703774 0.0 0.00 -31.713917558589 -31.713917558589 -31.713917558589 -31.712986821885 0.0000 0.0000 0.0000 0.0000
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162 0.000810977454200 0.0 0.00 -31.714152722398 -31.714152722398 -31.714152722398 -31.713341744944 0.0000 0.0000 0.0000 0.0000
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163 0.000709430962781 0.0 0.00 -31.714358267728 -31.714358267728 -31.714358267728 -31.713648836765 0.0000 0.0000 0.0000 0.0000
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164 0.000601264832131 0.0 0.00 -31.714510577961 -31.714510577961 -31.714510577961 -31.713909313129 0.0000 0.0000 0.0000 0.0000
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165 0.000495668972629 0.0 0.00 -31.714621726092 -31.714621726092 -31.714621726092 -31.714126057119 0.0000 0.0000 0.0000 0.0000
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166 0.000404249650500 0.0 0.00 -31.714709445542 -31.714709445542 -31.714709445542 -31.714305195892 0.0000 0.0000 0.0000 0.0000
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167 0.000326208388848 0.0 0.00 -31.714777830905 -31.714777830905 -31.714777830905 -31.714451622516 0.0000 0.0000 0.0000 0.0000
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168 0.000255809204770 0.0 0.00 -31.714823280381 -31.714823280381 -31.714823280381 -31.714567471177 0.0000 0.0000 0.0000 0.0000
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169 0.000193914971182 0.0 0.00 -31.714849218062 -31.714849218062 -31.714849218062 -31.714655303091 0.0000 0.0000 0.0000 0.0000
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170 0.000148016320821 0.0 0.00 -31.714869418509 -31.714869418509 -31.714869418509 -31.714721402188 0.0000 0.0000 0.0000 0.0000
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171 0.000122635314738 0.0 0.00 -31.714897414141 -31.714897414141 -31.714897414141 -31.714774778826 0.0000 0.0000 0.0000 0.0000
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172 0.000112435013888 0.0 0.00 -31.714935275546 -31.714935275546 -31.714935275546 -31.714822840532 0.0000 0.0000 0.0000 0.0000
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173 0.000105418983294 0.0 0.00 -31.714973419149 -31.714973419149 -31.714973419149 -31.714868000166 0.0000 0.0000 0.0000 0.0000
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174 0.000092178796765 0.0 0.00 -31.715000387093 -31.715000387093 -31.715000387093 -31.714908208296 0.0000 0.0000 0.0000 0.0000
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175 0.000071977318722 0.0 0.00 -31.715012411712 -31.715012411712 -31.715012411712 -31.714940434393 0.0000 0.0000 0.0000 0.0000
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176 0.000050994298594 0.0 0.00 -31.715014822477 -31.715014822477 -31.715014822477 -31.714963828179 0.0000 0.0000 0.0000 0.0000
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177 0.000035803292257 0.0 0.00 -31.715016146004 -31.715016146004 -31.715016146004 -31.714980342712 0.0000 0.0000 0.0000 0.0000
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178 0.000028365398978 0.0 0.00 -31.715021449080 -31.715021449080 -31.715021449080 -31.714993083681 0.0000 0.0000 0.0000 0.0000
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179 0.000025919375561 0.0 0.00 -31.715030254084 -31.715030254084 -31.715030254084 -31.715004334708 0.0000 0.0000 0.0000 0.0000
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180 0.000024319199276 0.0 0.00 -31.715039085034 -31.715039085034 -31.715039085034 -31.715014765835 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 181
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Pressure of Nuclei (GPa) 0.00000 181
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Pressure Total (GPa) 3.94439 181
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Spin contamination: s(s+1)= 2.00 (Slater) 2.02 (Becke) 2.00 (expected)
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total energy = -31.71504515354 Hartree a.u.
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kinetic energy = 13.56262 Hartree a.u.
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electrostatic energy = -27.97175 Hartree a.u.
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esr = 0.67288 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -17.49166 Hartree a.u.
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n-l pseudopotential energy = 7.13013 Hartree a.u.
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exchange-correlation energy = -6.94439 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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-35.91 -19.34 -14.73 -14.72 -13.62 -5.74 -5.74
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Eigenvalues (eV), kp = 1 , spin = 2
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-34.72 -17.51 -12.76 -12.76 -12.64
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Allocated memory (kb) = 110872
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CELL_PARAMETERS
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12.00000000 0.00000000 0.00000000
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0.00000000 12.00000000 0.00000000
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0.00000000 0.00000000 12.00000000
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System Density [g/cm^3] : 0.2075203704
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.016027
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Total stress (GPa)
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-0.08200123 0.10350775 1.30007730
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0.10350775 -0.16241423 0.87027488
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1.30007634 0.87027424 12.07757528
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ATOMIC_POSITIONS
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O 0.31775535727349E+01 0.21704198631904E+01 0.54116726682596E+01
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O 0.33968818706319E+01 0.23181442545926E+01 0.74625773761366E+01
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ATOMIC_VELOCITIES
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O 0.32243152456033E-06 0.14583981942851E-06 -0.79981462734161E-06
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O 0.30542732545335E-06 0.15370986674231E-06 0.90665769236159E-06
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Forces acting on atoms (au):
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O -0.39878110073561E-01 -0.26270358466304E-01 -0.35094395720679E+00
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O 0.38773775296872E-01 0.26793809176228E-01 0.35164347753235E+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 0.00E+00 3.5058E-02
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181 0.000021199394866 0.0 0.00 -31.715045153540 -31.715045153540 -31.715045153540 -31.715023954145 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 0.046 sec.
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Averaged Physical Quantities
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accumulated this run
|
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ekinc : 0.33159 0.03786 (AU)
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ekin : 13.39839 13.58292 (AU)
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epot : -51.06429 -52.36962 (AU)
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total energy : -30.81267 -31.66847 (AU)
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temperature : 0.69775 0.00000 (K )
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|
enthalpy : -30.81267 -31.66847 (AU)
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econs : -30.81267 -31.66847 (AU)
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pressure : 4.44780 4.10262 (Gpa)
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volume : 1728.00000 1728.00000 (AU)
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Called by MAIN_LOOP:
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initialize : 5.47s CPU 1.49s WALL ( 1 calls)
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main_loop : 42.45s CPU 33.58s WALL ( 50 calls)
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cpr_total : 42.50s CPU 33.73s WALL ( 1 calls)
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Called by INIT_RUN:
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init_readfil : 0.05s CPU 0.05s WALL ( 1 calls)
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Called by CPR:
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|
cpr_md : 42.50s CPU 33.73s WALL ( 50 calls)
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|
move_electro : 41.10s CPU 32.88s WALL ( 50 calls)
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Called by move_electrons:
|
|
rhoofr : 6.84s CPU 5.38s WALL ( 50 calls)
|
|
vofrho : 28.25s CPU 24.86s WALL ( 50 calls)
|
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dforce : 3.39s CPU 0.99s WALL ( 300 calls)
|
|
calphi : 0.11s CPU 0.03s WALL ( 50 calls)
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|
newd : 1.86s CPU 1.43s WALL ( 50 calls)
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|
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
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|
Called by ortho:
|
|
ortho_iter : 0.04s CPU 0.01s WALL ( 100 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 100 calls)
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|
rhoset : 0.07s CPU 0.02s WALL ( 100 calls)
|
|
sigset : 0.07s CPU 0.02s WALL ( 100 calls)
|
|
tauset : 0.07s CPU 0.02s WALL ( 100 calls)
|
|
ortho : 0.64s CPU 0.16s WALL ( 50 calls)
|
|
updatc : 0.04s CPU 0.01s WALL ( 50 calls)
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|
|
|
Small boxes:
|
|
rhov : 0.41s CPU 0.41s WALL ( 50 calls)
|
|
fftb : 0.87s CPU 0.72s WALL ( 3100 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
nlfq : 0.59s CPU 0.15s WALL ( 50 calls)
|
|
nlsm1 : 0.39s CPU 0.10s WALL ( 151 calls)
|
|
nlsm2 : 0.59s CPU 0.15s WALL ( 50 calls)
|
|
fft : 7.10s CPU 5.62s WALL ( 1150 calls)
|
|
ffts : 0.65s CPU 0.22s WALL ( 100 calls)
|
|
fftw : 3.38s CPU 1.26s WALL ( 900 calls)
|
|
betagx : 3.23s CPU 0.83s WALL ( 1 calls)
|
|
qradx : 1.64s CPU 0.42s WALL ( 1 calls)
|
|
nlinit : 5.39s CPU 1.40s WALL ( 1 calls)
|
|
init_dim : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
newnlinit : 0.04s CPU 0.03s WALL ( 1 calls)
|
|
from_restart : 0.03s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.00s CPU 0.00s WALL ( 51 calls)
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|
|
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|
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|
|
CP : 48.01s CPU 35.26s WALL
|
|
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This run was terminated on: 23:35:49 2Mar2017
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=------------------------------------------------------------------------------=
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|
JOB DONE.
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=------------------------------------------------------------------------------=
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