mirror of https://gitlab.com/QEF/q-e.git
462 lines
24 KiB
Plaintext
462 lines
24 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:38:15
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial multi-threaded version, running on 4 processor cores
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Dumping input parameters
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Reading input from si-vbc-lda-2.in
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Job Title: Silicon vbc
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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/Si.pz-vbc.UPF
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file type is UPF v.1
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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 50 MD Steps
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Reads from unit = 50
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Writes to unit = 50
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 800.00
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emass cut-off = 2.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 31117.79 [AU]
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ibrav = 14
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alat = 10.60000000
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a1 = 10.60000000 0.00000000 0.00000000
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a2 = 0.00000000 10.60000000 0.00000000
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a3 = 0.00000000 0.00000000 10.60000000
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b1 = 0.09433962 0.00000000 0.00000000
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b2 = 0.00000000 0.09433962 0.00000000
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b3 = 0.00000000 0.00000000 0.09433962
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omega = 1191.01600000
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Energy Cut-offs
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---------------
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Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
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Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
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modified kinetic energy functional, with parameters:
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ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
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NOTA BENE: refg, mmx = 0.050000 1536
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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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Number of Electrons= 32, of States = 16
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Occupation numbers :
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 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 0.100000
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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 = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
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0.000000 0.000000 0.000000
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0.000000 5.300000 5.300000
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5.300000 0.000000 5.300000
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5.300000 5.300000 0.000000
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2.650000 2.650000 2.650000
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2.650000 7.950000 7.950000
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7.950000 2.650000 7.950000
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7.950000 7.950000 2.650000
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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 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 10.6000 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 577 577 145 10395 10395 1309
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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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27 27 27 27 27 27 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
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Local number of cell to store the grid ( nrxx ) = 19683
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Number of x-y planes for each processors:
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nr3l = 27
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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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27 27 27 27 27 27 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
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Local number of cell to store the grid ( nrxx ) = 19683
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Number of x-y planes for each processors:
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nr3sl = 27
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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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12 12 12 12 12 12 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
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Local number of cell to store the grid ( nrxx ) = 1728
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.7111 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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5198 5198 5198 5198.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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5198 5198 5198 5198.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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655 655 655 655.00
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Small box Mesh
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ngb = 448 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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10.60000 0.00000 0.00000
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0.00000 10.60000 0.00000
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0.00000 0.00000 10.60000
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cell at previous step : h(t-dt)
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10.60000 0.00000 0.00000
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0.00000 10.60000 0.00000
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0.00000 0.00000 10.60000
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
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Pseudopotentials initialization
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-------------------------------
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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= 1
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3 indv= 2 ang. mom= 1
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4 indv= 2 ang. mom= 1
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dion
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0.7619 0.0000
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0.0000 1.8417
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.35135651
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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/si_50.save
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restart file read in 0.021 sec.
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Randomization of SCALED ionic coordinates
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Species 1 atoms = 8
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Old Positions New Positions
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0.000000 0.000000 0.000000 -0.001316 -0.001836 0.004084
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0.000000 0.500000 0.500000 0.002162 0.500485 0.499564
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0.500000 0.000000 0.500000 0.496402 0.000534 0.501639
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0.500000 0.500000 0.000000 0.497547 0.504549 -0.001038
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0.250000 0.250000 0.250000 0.254071 0.251884 0.254200
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0.250000 0.750000 0.750000 0.249961 0.753345 0.748679
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0.750000 0.250000 0.750000 0.748110 0.250646 0.746835
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0.750000 0.750000 0.250000 0.747664 0.753464 0.252186
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Electronic velocities set to zero
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formf: eself= 63.83076
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formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
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formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
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Delta V(G=0): 0.054021Ry, 1.469977eV
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WARNING setting to ZERO ions, electrons and cell velocities without
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setting to ZERO all velocities could generate meaningles trajectories
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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201 0.001337895740678 0.0 0.00 -31.142559164070 -31.142559164070 -31.142559164070 -31.141221268329 0.0000 0.0000 0.0000 0.0000
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202 0.004355975461282 0.0 0.00 -31.147509949333 -31.147509949333 -31.147509949333 -31.143153973872 0.0000 0.0000 0.0000 0.0000
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203 0.005849836242011 0.0 0.00 -31.151500241061 -31.151500241061 -31.151500241061 -31.145650404819 0.0000 0.0000 0.0000 0.0000
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204 0.004238934251450 0.0 0.00 -31.151661475651 -31.151661475651 -31.151661475651 -31.147422541400 0.0000 0.0000 0.0000 0.0000
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205 0.001867479361260 0.0 0.00 -31.150097291929 -31.150097291929 -31.150097291929 -31.148229812568 0.0000 0.0000 0.0000 0.0000
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206 0.000998385599216 0.0 0.00 -31.149724545387 -31.149724545387 -31.149724545387 -31.148726159788 0.0000 0.0000 0.0000 0.0000
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207 0.001450260304989 0.0 0.00 -31.150861966849 -31.150861966849 -31.150861966849 -31.149411706544 0.0000 0.0000 0.0000 0.0000
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208 0.001807503086505 0.0 0.00 -31.152004768361 -31.152004768361 -31.152004768361 -31.150197265274 0.0000 0.0000 0.0000 0.0000
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209 0.001457158082251 0.0 0.00 -31.152256738641 -31.152256738641 -31.152256738641 -31.150799580558 0.0000 0.0000 0.0000 0.0000
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210 0.000882801962225 0.0 0.00 -31.152052765655 -31.152052765655 -31.152052765655 -31.151169963692 0.0000 0.0000 0.0000 0.0000
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211 0.000624621404141 0.0 0.00 -31.152082366065 -31.152082366065 -31.152082366065 -31.151457744661 0.0000 0.0000 0.0000 0.0000
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212 0.000640977613683 0.0 0.00 -31.152398211079 -31.152398211079 -31.152398211079 -31.151757233465 0.0000 0.0000 0.0000 0.0000
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213 0.000621060659537 0.0 0.00 -31.152653108984 -31.152653108984 -31.152653108984 -31.152032048325 0.0000 0.0000 0.0000 0.0000
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214 0.000470805564327 0.0 0.00 -31.152701221713 -31.152701221713 -31.152701221713 -31.152230416149 0.0000 0.0000 0.0000 0.0000
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215 0.000325036373163 0.0 0.00 -31.152693826580 -31.152693826580 -31.152693826580 -31.152368790207 0.0000 0.0000 0.0000 0.0000
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216 0.000276570445133 0.0 0.00 -31.152769737833 -31.152769737833 -31.152769737833 -31.152493167388 0.0000 0.0000 0.0000 0.0000
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217 0.000272760444078 0.0 0.00 -31.152888995182 -31.152888995182 -31.152888995182 -31.152616234738 0.0000 0.0000 0.0000 0.0000
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218 0.000237801322672 0.0 0.00 -31.152957514911 -31.152957514911 -31.152957514911 -31.152719713589 0.0000 0.0000 0.0000 0.0000
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219 0.000176220837044 0.0 0.00 -31.152970538959 -31.152970538959 -31.152970538959 -31.152794318122 0.0000 0.0000 0.0000 0.0000
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220 0.000134130442775 0.0 0.00 -31.152986517574 -31.152986517574 -31.152986517574 -31.152852387131 0.0000 0.0000 0.0000 0.0000
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221 0.000122279942028 0.0 0.00 -31.153029498562 -31.153029498562 -31.153029498562 -31.152907218620 0.0000 0.0000 0.0000 0.0000
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222 0.000113737037143 0.0 0.00 -31.153071685607 -31.153071685607 -31.153071685607 -31.152957948570 0.0000 0.0000 0.0000 0.0000
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223 0.000091550116660 0.0 0.00 -31.153089223370 -31.153089223370 -31.153089223370 -31.152997673253 0.0000 0.0000 0.0000 0.0000
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224 0.000066743140848 0.0 0.00 -31.153093038400 -31.153093038400 -31.153093038400 -31.153026295259 0.0000 0.0000 0.0000 0.0000
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225 0.000053846160383 0.0 0.00 -31.153103824656 -31.153103824656 -31.153103824656 -31.153049978496 0.0000 0.0000 0.0000 0.0000
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226 0.000050302905671 0.0 0.00 -31.153122822387 -31.153122822387 -31.153122822387 -31.153072519481 0.0000 0.0000 0.0000 0.0000
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227 0.000044901302893 0.0 0.00 -31.153137311043 -31.153137311043 -31.153137311043 -31.153092409740 0.0000 0.0000 0.0000 0.0000
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228 0.000034524566659 0.0 0.00 -31.153141929377 -31.153141929377 -31.153141929377 -31.153107404810 0.0000 0.0000 0.0000 0.0000
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229 0.000025068463208 0.0 0.00 -31.153143381172 -31.153143381172 -31.153143381172 -31.153118312709 0.0000 0.0000 0.0000 0.0000
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230 0.000020767071577 0.0 0.00 -31.153148331197 -31.153148331197 -31.153148331197 -31.153127564126 0.0000 0.0000 0.0000 0.0000
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231 0.000019312797177 0.0 0.00 -31.153155511248 -31.153155511248 -31.153155511248 -31.153136198451 0.0000 0.0000 0.0000 0.0000
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232 0.000016820665504 0.0 0.00 -31.153160394869 -31.153160394869 -31.153160394869 -31.153143574203 0.0000 0.0000 0.0000 0.0000
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233 0.000012965842525 0.0 0.00 -31.153162135040 -31.153162135040 -31.153162135040 -31.153149169197 0.0000 0.0000 0.0000 0.0000
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234 0.000009872759945 0.0 0.00 -31.153163350579 -31.153163350579 -31.153163350579 -31.153153477819 0.0000 0.0000 0.0000 0.0000
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235 0.000008432578396 0.0 0.00 -31.153165674909 -31.153165674909 -31.153165674909 -31.153157242331 0.0000 0.0000 0.0000 0.0000
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236 0.000007573870376 0.0 0.00 -31.153168193713 -31.153168193713 -31.153168193713 -31.153160619843 0.0000 0.0000 0.0000 0.0000
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237 0.000006285449469 0.0 0.00 -31.153169654913 -31.153169654913 -31.153169654913 -31.153163369463 0.0000 0.0000 0.0000 0.0000
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238 0.000004819014873 0.0 0.00 -31.153170272376 -31.153170272376 -31.153170272376 -31.153165453362 0.0000 0.0000 0.0000 0.0000
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239 0.000003850802901 0.0 0.00 -31.153170989990 -31.153170989990 -31.153170989990 -31.153167139187 0.0000 0.0000 0.0000 0.0000
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240 0.000003409544018 0.0 0.00 -31.153172062995 -31.153172062995 -31.153172062995 -31.153168653451 0.0000 0.0000 0.0000 0.0000
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241 0.000003020171594 0.0 0.00 -31.153173006631 -31.153173006631 -31.153173006631 -31.153169986459 0.0000 0.0000 0.0000 0.0000
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242 0.000002448259243 0.0 0.00 -31.153173500548 -31.153173500548 -31.153173500548 -31.153171052289 0.0000 0.0000 0.0000 0.0000
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243 0.000001886400909 0.0 0.00 -31.153173758634 -31.153173758634 -31.153173758634 -31.153171872233 0.0000 0.0000 0.0000 0.0000
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244 0.000001542702429 0.0 0.00 -31.153174095235 -31.153174095235 -31.153174095235 -31.153172552532 0.0000 0.0000 0.0000 0.0000
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245 0.000001360952785 0.0 0.00 -31.153174517580 -31.153174517580 -31.153174517580 -31.153173156628 0.0000 0.0000 0.0000 0.0000
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246 0.000001174787169 0.0 0.00 -31.153174847208 -31.153174847208 -31.153174847208 -31.153173672421 0.0000 0.0000 0.0000 0.0000
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247 0.000000944227025 0.0 0.00 -31.153175026202 -31.153175026202 -31.153175026202 -31.153174081975 0.0000 0.0000 0.0000 0.0000
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248 0.000000748338633 0.0 0.00 -31.153175155596 -31.153175155596 -31.153175155596 -31.153174407258 0.0000 0.0000 0.0000 0.0000
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249 0.000000633346866 0.0 0.00 -31.153175319217 -31.153175319217 -31.153175319217 -31.153174685870 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 250
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Pressure of Nuclei (GPa) 0.00000 250
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Pressure Total (GPa) -0.80365 250
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total energy = -31.15317549167 Hartree a.u.
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kinetic energy = 12.29406 Hartree a.u.
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electrostatic energy = -38.45965 Hartree a.u.
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esr = 0.00000 Hartree a.u.
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eself = 63.83076 Hartree a.u.
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pseudopotential energy = -3.03713 Hartree a.u.
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n-l pseudopotential energy = 7.53721 Hartree a.u.
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exchange-correlation energy = -9.48767 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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-7.27 -3.50 -3.47 -3.47 -3.41 -3.39 -3.34 1.20 1.22 1.23
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1.25 1.26 1.30 3.93 4.01 4.03
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Allocated memory (kb) = 8436
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CELL_PARAMETERS
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10.60000000 0.00000000 0.00000000
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0.00000000 10.60000000 0.00000000
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0.00000000 0.00000000 10.60000000
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System Density [g/cm^3] : 2.1136057820
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System Volume [A.U.^3] : 1191.0160000000
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Center of mass square displacement (a.u.): 0.000417
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Total stress (GPa)
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-0.80559451 0.08681725 -0.19363763
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0.08681725 -0.79561842 -0.18039859
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-0.19363755 -0.18039905 -0.80972492
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ATOMIC_POSITIONS
|
|
Si -0.13947760932740E-01 -0.19464794650047E-01 0.43285809320402E-01
|
|
Si 0.22917334827212E-01 0.53051441476139E+01 0.52953828647456E+01
|
|
Si 0.52618614894436E+01 0.56649977241693E-02 0.53173683694549E+01
|
|
Si 0.52739939778019E+01 0.53482178495151E+01 -0.11003466265187E-01
|
|
Si 0.26931488393264E+01 0.26699651972970E+01 0.26945241413116E+01
|
|
Si 0.26495890199923E+01 0.79854527502538E+01 0.79359946780575E+01
|
|
Si 0.79299675781660E+01 0.26568439480410E+01 0.79164501242954E+01
|
|
Si 0.79252369314800E+01 0.79867146108330E+01 0.26731702671475E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
|
|
Forces acting on atoms (au):
|
|
Si 0.17239488716410E-02 0.60036009455675E-02 -0.16419774555689E-02
|
|
Si -0.11541932043419E-02 0.21312267236460E-02 -0.55987554663351E-03
|
|
Si 0.41722562165353E-02 0.15138626507802E-02 -0.32588859397430E-03
|
|
Si 0.35360652002093E-02 -0.39626865447261E-03 -0.11620484485012E-02
|
|
Si -0.31576470625194E-02 -0.13368800291404E-02 -0.48351518586696E-02
|
|
Si -0.49531218970697E-02 -0.21586926372227E-02 0.27313944423063E-02
|
|
Si 0.10849164738963E-02 -0.97318765325160E-03 0.43797154681692E-02
|
|
Si -0.12903067967612E-02 -0.46982931067407E-02 0.14533552527701E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00E+00 1.7949E-03
|
|
250 0.000000559806904 0.0 0.00 -31.153175491675 -31.153175491675 -31.153175491675 -31.153174931868 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/si_50.save
|
|
restart file written in 0.018 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.33152 0.00058 (AU)
|
|
ekin : 12.59712 12.29563 (AU)
|
|
epot : -50.76051 -50.98546 (AU)
|
|
total energy : -30.57934 -31.15244 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -30.57934 -31.15244 (AU)
|
|
econs : -30.57934 -31.15244 (AU)
|
|
pressure : 6.17174 -0.78268 (Gpa)
|
|
volume : 1191.01600 1191.01600 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.27s CPU 0.10s WALL ( 1 calls)
|
|
main_loop : 3.87s CPU 1.24s WALL ( 50 calls)
|
|
cpr_total : 3.89s CPU 1.29s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.04s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 3.89s CPU 1.29s WALL ( 50 calls)
|
|
move_electro : 2.92s CPU 0.79s WALL ( 50 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 0.61s CPU 0.21s WALL ( 50 calls)
|
|
vofrho : 0.74s CPU 0.19s WALL ( 50 calls)
|
|
dforce : 1.11s CPU 0.28s WALL ( 400 calls)
|
|
calphi : 0.01s CPU 0.00s WALL ( 50 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.04s CPU 0.01s WALL ( 50 calls)
|
|
rsg : 0.01s CPU 0.00s WALL ( 50 calls)
|
|
rhoset : 0.07s CPU 0.02s WALL ( 50 calls)
|
|
sigset : 0.07s CPU 0.02s WALL ( 50 calls)
|
|
tauset : 0.07s CPU 0.02s WALL ( 50 calls)
|
|
ortho : 0.26s CPU 0.07s WALL ( 50 calls)
|
|
updatc : 0.03s CPU 0.01s WALL ( 50 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.00s WALL ( 51 calls)
|
|
nlfq : 0.43s CPU 0.11s WALL ( 50 calls)
|
|
nlsm1 : 0.15s CPU 0.04s WALL ( 51 calls)
|
|
nlsm2 : 0.43s CPU 0.11s WALL ( 50 calls)
|
|
fft : 0.28s CPU 0.07s WALL ( 150 calls)
|
|
ffts : 0.19s CPU 0.05s WALL ( 100 calls)
|
|
fftw : 1.19s CPU 0.33s WALL ( 1200 calls)
|
|
betagx : 0.18s CPU 0.05s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.22s CPU 0.06s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_restart : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.15s CPU 0.04s WALL ( 51 calls)
|
|
|
|
|
|
|
|
CP : 4.17s CPU 1.41s WALL
|
|
|
|
|
|
This run was terminated on: 23:38:16 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|