mirror of https://gitlab.com/QEF/q-e.git
1493 lines
180 KiB
Plaintext
1493 lines
180 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input si-vbc-lda-3.in
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Program CP v.6.5 starts on 24Apr2020 at 20:26:42
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading input from si-vbc-lda-3.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/giannozz/q-e-pseudolib/test-suite/..//pseudo/Si.pz-vbc.UPF
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file type is UPF v.2
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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 = 1000
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Print out every 100 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 = 10.00
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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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Electron dynamics with newton equations
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Electron dynamics : the temperature is not controlled
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Electronic states
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-----------------
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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
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( 1 1 0 0 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 24 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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Zero initial momentum for ions
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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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All atoms are allowed to move
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Ionic temperature is not controlled
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Cell parameters will be re-read from restart file
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iverbosity = 1
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 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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| 27, 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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| 27, 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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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00002 with 1 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 1* 1 procs
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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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Ionic velocities set to zero
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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: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
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formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
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formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
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formf: vps(g=0)= -0.0082350 rhops(g=0)= -0.0030013
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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, 1.469978eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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209 0.000000028983115 0.0 0.00 -31.153104963366 -31.153104963366 -31.153104910938 -31.153104881955 0.0000 0.0000 0.0000 0.0000
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210 0.000000119328156 0.0 0.01 -31.153105483607 -31.153105483607 -31.153105013811 -31.153104894483 0.0000 0.0000 0.0000 0.0000
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211 0.000000223048630 0.0 0.03 -31.153106425013 -31.153106425013 -31.153105130581 -31.153104907532 0.0000 0.0000 0.0000 0.0000
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212 0.000000262782890 0.0 0.07 -31.153107680844 -31.153107680844 -31.153105170887 -31.153104908104 0.0000 0.0000 0.0000 0.0000
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213 0.000000238700263 0.0 0.11 -31.153109234627 -31.153109234627 -31.153105134751 -31.153104896051 0.0000 0.0000 0.0000 0.0000
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214 0.000000231168476 0.0 0.16 -31.153111167292 -31.153111167292 -31.153105113546 -31.153104882378 0.0000 0.0000 0.0000 0.0000
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215 0.000000324981556 0.0 0.22 -31.153113575716 -31.153113575716 -31.153105204587 -31.153104879606 0.0000 0.0000 0.0000 0.0000
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216 0.000000527768467 0.0 0.29 -31.153116479276 -31.153116479276 -31.153105417332 -31.153104889564 0.0000 0.0000 0.0000 0.0000
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217 0.000000759717437 0.0 0.37 -31.153119805294 -31.153119805294 -31.153105662261 -31.153104902544 0.0000 0.0000 0.0000 0.0000
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218 0.000000922294659 0.0 0.46 -31.153123461189 -31.153123461189 -31.153105829286 -31.153104906992 0.0000 0.0000 0.0000 0.0000
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219 0.000000979497807 0.0 0.57 -31.153127419357 -31.153127419357 -31.153105879886 -31.153104900388 0.0000 0.0000 0.0000 0.0000
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220 0.000000977765747 0.0 0.68 -31.153131733096 -31.153131733096 -31.153105868997 -31.153104891231 0.0000 0.0000 0.0000 0.0000
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221 0.000000993609931 0.0 0.80 -31.153136472066 -31.153136472066 -31.153105883023 -31.153104889413 0.0000 0.0000 0.0000 0.0000
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222 0.000001066452090 0.0 0.94 -31.153141647749 -31.153141647749 -31.153105963139 -31.153104896687 0.0000 0.0000 0.0000 0.0000
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223 0.000001181393884 0.0 1.08 -31.153147201012 -31.153147201012 -31.153106086162 -31.153104904769 0.0000 0.0000 0.0000 0.0000
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224 0.000001310028820 0.0 1.23 -31.153153062070 -31.153153062070 -31.153106215118 -31.153104905089 0.0000 0.0000 0.0000 0.0000
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225 0.000001457646501 0.0 1.39 -31.153159215937 -31.153159215937 -31.153106355553 -31.153104897907 0.0000 0.0000 0.0000 0.0000
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226 0.000001662651123 0.0 1.56 -31.153165706044 -31.153165706044 -31.153106553375 -31.153104890724 0.0000 0.0000 0.0000 0.0000
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227 0.000001948199266 0.0 1.73 -31.153172579157 -31.153172579157 -31.153106839463 -31.153104891264 0.0000 0.0000 0.0000 0.0000
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228 0.000002278750506 0.0 1.91 -31.153179828104 -31.153179828104 -31.153107177934 -31.153104899183 0.0000 0.0000 0.0000 0.0000
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229 0.000002570891688 0.0 2.10 -31.153187393638 -31.153187393638 -31.153107477983 -31.153104907092 0.0000 0.0000 0.0000 0.0000
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230 0.000002752936322 0.0 2.30 -31.153195219498 -31.153195219498 -31.153107660554 -31.153104907617 0.0000 0.0000 0.0000 0.0000
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231 0.000002818475529 0.0 2.52 -31.153203304281 -31.153203304281 -31.153107720085 -31.153104901609 0.0000 0.0000 0.0000 0.0000
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232 0.000002825226418 0.0 2.74 -31.153211693598 -31.153211693598 -31.153107721748 -31.153104896521 0.0000 0.0000 0.0000 0.0000
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233 0.000002844503278 0.0 2.97 -31.153220423514 -31.153220423514 -31.153107743235 -31.153104898731 0.0000 0.0000 0.0000 0.0000
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234 0.000002912670545 0.0 3.20 -31.153229473213 -31.153229473213 -31.153107818963 -31.153104906293 0.0000 0.0000 0.0000 0.0000
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235 0.000003028289777 0.0 3.44 -31.153238778162 -31.153238778162 -31.153107939974 -31.153104911684 0.0000 0.0000 0.0000 0.0000
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236 0.000003187762259 0.0 3.69 -31.153248287510 -31.153248287510 -31.153108097031 -31.153104909269 0.0000 0.0000 0.0000 0.0000
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237 0.000003412221745 0.0 3.94 -31.153258007960 -31.153258007960 -31.153108313590 -31.153104901368 0.0000 0.0000 0.0000 0.0000
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238 0.000003730451104 0.0 4.19 -31.153267988333 -31.153267988333 -31.153108626502 -31.153104896051 0.0000 0.0000 0.0000 0.0000
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239 0.000004133011125 0.0 4.45 -31.153278260816 -31.153278260816 -31.153109032073 -31.153104899062 0.0000 0.0000 0.0000 0.0000
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240 0.000004548199807 0.0 4.72 -31.153288798722 -31.153288798722 -31.153109456293 -31.153104908093 0.0000 0.0000 0.0000 0.0000
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241 0.000004873278048 0.0 4.99 -31.153299533505 -31.153299533505 -31.153109788627 -31.153104915349 0.0000 0.0000 0.0000 0.0000
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242 0.000005041145867 0.0 5.27 -31.153310412361 -31.153310412361 -31.153109955952 -31.153104914806 0.0000 0.0000 0.0000 0.0000
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243 0.000005066733235 0.0 5.56 -31.153321439978 -31.153321439978 -31.153109975364 -31.153104908631 0.0000 0.0000 0.0000 0.0000
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244 0.000005034585676 0.0 5.86 -31.153332660993 -31.153332660993 -31.153109938807 -31.153104904221 0.0000 0.0000 0.0000 0.0000
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245 0.000005042053079 0.0 6.16 -31.153344103965 -31.153344103965 -31.153109948959 -31.153104906906 0.0000 0.0000 0.0000 0.0000
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246 0.000005149028481 0.0 6.46 -31.153355742087 -31.153355742087 -31.153110063178 -31.153104914149 0.0000 0.0000 0.0000 0.0000
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247 0.000005371304662 0.0 6.77 -31.153367511170 -31.153367511170 -31.153110290331 -31.153104919026 0.0000 0.0000 0.0000 0.0000
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248 0.000005707479407 0.0 7.07 -31.153379362835 -31.153379362835 -31.153110624519 -31.153104917040 0.0000 0.0000 0.0000 0.0000
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249 0.000006158089736 0.0 7.37 -31.153391300053 -31.153391300053 -31.153111068878 -31.153104910788 0.0000 0.0000 0.0000 0.0000
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250 0.000006710864235 0.0 7.68 -31.153403359511 -31.153403359511 -31.153111618015 -31.153104907151 0.0000 0.0000 0.0000 0.0000
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251 0.000007309478425 0.0 7.98 -31.153415561274 -31.153415561274 -31.153112220301 -31.153104910822 0.0000 0.0000 0.0000 0.0000
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252 0.000007848077832 0.0 8.29 -31.153427875531 -31.153427875531 -31.153112766798 -31.153104918721 0.0000 0.0000 0.0000 0.0000
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253 0.000008213067824 0.0 8.61 -31.153440243128 -31.153440243128 -31.153113137680 -31.153104924612 0.0000 0.0000 0.0000 0.0000
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254 0.000008347409089 0.0 8.93 -31.153452622103 -31.153452622103 -31.153113271178 -31.153104923769 0.0000 0.0000 0.0000 0.0000
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255 0.000008287413894 0.0 9.26 -31.153465018534 -31.153465018534 -31.153113206853 -31.153104919439 0.0000 0.0000 0.0000 0.0000
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256 0.000008143329727 0.0 9.59 -31.153477463346 -31.153477463346 -31.153113060586 -31.153104917257 0.0000 0.0000 0.0000 0.0000
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257 0.000008042147762 0.0 9.92 -31.153489967386 -31.153489967386 -31.153112963039 -31.153104920892 0.0000 0.0000 0.0000 0.0000
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258 0.000008078544096 0.0 10.25 -31.153502495267 -31.153502495267 -31.153113005589 -31.153104927045 0.0000 0.0000 0.0000 0.0000
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259 0.000008303032885 0.0 10.57 -31.153514989823 -31.153514989823 -31.153113232682 -31.153104929649 0.0000 0.0000 0.0000 0.0000
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260 0.000008735392052 0.0 10.89 -31.153527419034 -31.153527419034 -31.153113661383 -31.153104925991 0.0000 0.0000 0.0000 0.0000
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261 0.000009369270903 0.0 11.20 -31.153539798219 -31.153539798219 -31.153114289133 -31.153104919862 0.0000 0.0000 0.0000 0.0000
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262 0.000010152525833 0.0 11.50 -31.153552163353 -31.153552163353 -31.153115070471 -31.153104917945 0.0000 0.0000 0.0000 0.0000
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263 0.000010965959798 0.0 11.81 -31.153564522274 -31.153564522274 -31.153115889416 -31.153104923456 0.0000 0.0000 0.0000 0.0000
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264 0.000011638585900 0.0 12.11 -31.153576831919 -31.153576831919 -31.153116570563 -31.153104931978 0.0000 0.0000 0.0000 0.0000
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265 0.000012010751017 0.0 12.42 -31.153589028894 -31.153589028894 -31.153116947492 -31.153104936741 0.0000 0.0000 0.0000 0.0000
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266 0.000012011198371 0.0 12.74 -31.153601080257 -31.153601080257 -31.153116945418 -31.153104934220 0.0000 0.0000 0.0000 0.0000
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267 0.000011694663009 0.0 13.06 -31.153613007868 -31.153613007868 -31.153116622824 -31.153104928161 0.0000 0.0000 0.0000 0.0000
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|
|
993 0.002422269508506 0.0 4186.39 -31.314618641053 -31.314618641053 -31.155528653746 -31.153106384238 0.0000 0.0000 0.0000 0.0000
|
|
994 0.002435268779827 0.0 4199.20 -31.315118814938 -31.315118814938 -31.155541801158 -31.153106532378 0.0000 0.0000 0.0000 0.0000
|
|
995 0.002449052683466 0.0 4212.62 -31.315642711795 -31.315642711795 -31.155555746712 -31.153106694029 0.0000 0.0000 0.0000 0.0000
|
|
996 0.002463133410456 0.0 4226.60 -31.316188110676 -31.316188110676 -31.155569999685 -31.153106866275 0.0000 0.0000 0.0000 0.0000
|
|
997 0.002477169571506 0.0 4241.08 -31.316752603282 -31.316752603282 -31.155584215285 -31.153107045713 0.0000 0.0000 0.0000 0.0000
|
|
998 0.002490981198736 0.0 4256.00 -31.317333628377 -31.317333628377 -31.155598209979 -31.153107228781 0.0000 0.0000 0.0000 0.0000
|
|
999 0.002504532493497 0.0 4271.29 -31.317928508149 -31.317928508149 -31.155611944832 -31.153107412339 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 1000
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 32.000000 in r-space = 32.000000
|
|
Total Electronic Pressure (GPa) 0.16961 1000
|
|
Pressure of Nuclei (GPa) 2.68285 1000
|
|
Pressure Total (GPa) 2.85246 1000
|
|
|
|
|
|
total energy = -31.31853448224 Hartree a.u.
|
|
kinetic energy = 11.55766 Hartree a.u.
|
|
electrostatic energy = -38.43071 Hartree a.u.
|
|
esr = 0.00001 Hartree a.u.
|
|
eself = 63.83076 Hartree a.u.
|
|
pseudopotential energy = -3.19698 Hartree a.u.
|
|
n-l pseudopotential energy = 8.14249 Hartree a.u.
|
|
exchange-correlation energy = -9.39099 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-9.00 -5.11 -4.79 -4.18 -3.62 -2.64 -2.03 -0.40 -0.19 0.16
|
|
0.64 1.13 1.82 2.27 3.07 3.55
|
|
|
|
|
|
CELL_PARAMETERS
|
|
10.60000000 0.00000000 0.00000000
|
|
0.00000000 10.60000000 0.00000000
|
|
0.00000000 0.00000000 10.60000000
|
|
|
|
System Density [g/cm^3] : 2.1136057820
|
|
|
|
|
|
System Volume [A.U.^3] : 1191.0160000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000166
|
|
|
|
Total stress (GPa)
|
|
-0.22204661 -4.38473547 -4.69557388
|
|
-4.38473547 8.62789808 4.71999273
|
|
-4.69558906 4.72004346 0.15153312
|
|
ATOMIC_POSITIONS
|
|
Si 0.20371545798305E+01 0.16769440207721E+01 -0.19944808900346E+01
|
|
Si -0.77654671780860E+00 0.49745621618398E+01 0.54009846835444E+01
|
|
Si 0.45914697678830E+01 0.13285482414717E+00 0.61475836635316E+01
|
|
Si 0.51311980077778E+01 0.52621126299124E+01 0.52394084388974E+00
|
|
Si 0.25100763399951E+01 0.28383896268849E+01 0.35969607175003E+01
|
|
Si 0.35041328237957E+01 0.55954833500705E+01 0.68034672715421E+01
|
|
Si 0.76478172110881E+01 0.21880373158595E+01 0.87031290665133E+01
|
|
Si 0.70737893357802E+01 0.91211436080650E+01 0.26816335784243E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
Si 0.35033894206696E-03 0.14037935222534E-02 -0.30009947129538E-03
|
|
Si 0.12706133027782E-03 0.20141513713941E-03 0.18381704391826E-03
|
|
Si 0.42064852482197E-03 -0.53411651209564E-03 0.25079197024421E-04
|
|
Si -0.53362968984305E-03 0.33996968963941E-03 0.75643510369180E-05
|
|
Si 0.20232053524827E-03 -0.68290504745571E-04 0.12020982324063E-03
|
|
Si 0.43058640996187E-03 -0.10744611395855E-02 -0.56450989379824E-03
|
|
Si 0.13911830463467E-03 -0.81102915400020E-04 0.35794962334391E-03
|
|
Si -0.11364443571684E-02 -0.18720727720547E-03 0.16998932652928E-03
|
|
|
|
Forces acting on atoms (au):
|
|
Si -0.58480199719538E-01 0.20817159109074E-01 0.84850190651464E-01
|
|
Si -0.16768691158904E-01 0.33156827943721E-01 0.17663704627512E-01
|
|
Si 0.81478865956112E-01 -0.73217764787376E-01 -0.60101428283993E-01
|
|
Si -0.14454138892566E-02 0.19106891868312E-01 -0.13460154016700E-01
|
|
Si -0.39699620752635E-02 -0.10102213490327E-01 -0.37109075113510E-01
|
|
Si 0.26995701290682E-01 0.45653079762444E-01 0.11527403637964E-01
|
|
Si -0.31343108994071E-03 -0.86838198624076E-02 0.75527601790895E-02
|
|
Si -0.27642418931569E-01 -0.27966942717155E-01 -0.11061202569235E-01
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 4.29E+03 3.0940E+00
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
1000 0.002517889654389 0.0 4286.88 -31.318534482237 -31.318534482237 -31.155625483673 -31.153107594018 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./si_50.save/
|
|
restart : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
1001 0.002531168120683 0.0 4302.69 -31.319148736944 -31.319148736944 -31.155638940191 -31.153107772070 0.0000 0.0000 0.0000 0.0000
|
|
1002 0.002544487049603 0.0 4318.64 -31.319768430885 -31.319768430885 -31.155652432029 -31.153107944980 0.0000 0.0000 0.0000 0.0000
|
|
1003 0.002557945752449 0.0 4334.66 -31.320390720098 -31.320390720098 -31.155666057085 -31.153108111333 0.0000 0.0000 0.0000 0.0000
|
|
1004 0.002571627362443 0.0 4350.67 -31.321012783598 -31.321012783598 -31.155679897487 -31.153108270125 0.0000 0.0000 0.0000 0.0000
|
|
1005 0.002585623742031 0.0 4366.58 -31.321631846999 -31.321631846999 -31.155694044896 -31.153108421154 0.0000 0.0000 0.0000 0.0000
|
|
1006 0.002600068423646 0.0 4382.34 -31.322245200957 -31.322245200957 -31.155708633424 -31.153108565000 0.0000 0.0000 0.0000 0.0000
|
|
1007 0.002615163955088 0.0 4397.86 -31.322850214028 -31.322850214028 -31.155723866449 -31.153108702494 0.0000 0.0000 0.0000 0.0000
|
|
1008 0.002631194408307 0.0 4413.07 -31.323444343208 -31.323444343208 -31.155740028515 -31.153108834106 0.0000 0.0000 0.0000 0.0000
|
|
1009 0.002648518951036 0.0 4427.89 -31.324025145990 -31.324025145990 -31.155757478727 -31.153108959776 0.0000 0.0000 0.0000 0.0000
|
|
1010 0.002667546063581 0.0 4442.26 -31.324590294714 -31.324590294714 -31.155776625302 -31.153109079238 0.0000 0.0000 0.0000 0.0000
|
|
1011 0.002688691009586 0.0 4456.10 -31.325137590478 -31.325137590478 -31.155797883453 -31.153109192443 0.0000 0.0000 0.0000 0.0000
|
|
1012 0.002712322973231 0.0 4469.36 -31.325664973648 -31.325664973648 -31.155821622567 -31.153109299593 0.0000 0.0000 0.0000 0.0000
|
|
1013 0.002738712106221 0.0 4481.96 -31.326170531068 -31.326170531068 -31.155848112897 -31.153109400790 0.0000 0.0000 0.0000 0.0000
|
|
1014 0.002767987781342 0.0 4493.87 -31.326652503117 -31.326652503117 -31.155877483473 -31.153109495692 0.0000 0.0000 0.0000 0.0000
|
|
1015 0.002800115734079 0.0 4505.05 -31.327109293664 -31.327109293664 -31.155909699285 -31.153109583551 0.0000 0.0000 0.0000 0.0000
|
|
1016 0.002834894978089 0.0 4515.45 -31.327539482817 -31.327539482817 -31.155944558548 -31.153109663570 0.0000 0.0000 0.0000 0.0000
|
|
1017 0.002871969435919 0.0 4525.06 -31.327941839686 -31.327941839686 -31.155981704596 -31.153109735161 0.0000 0.0000 0.0000 0.0000
|
|
1018 0.002910847341080 0.0 4533.86 -31.328315332705 -31.328315332705 -31.156020645117 -31.153109797776 0.0000 0.0000 0.0000 0.0000
|
|
1019 0.002950923507878 0.0 4541.85 -31.328659138060 -31.328659138060 -31.156060773912 -31.153109850404 0.0000 0.0000 0.0000 0.0000
|
|
1020 0.002991502724363 0.0 4549.04 -31.328972649360 -31.328972649360 -31.156101393825 -31.153109891100 0.0000 0.0000 0.0000 0.0000
|
|
1021 0.003031824187852 0.0 4555.42 -31.329255491706 -31.329255491706 -31.156141741078 -31.153109916890 0.0000 0.0000 0.0000 0.0000
|
|
1022 0.003071086746794 0.0 4561.02 -31.329507541008 -31.329507541008 -31.156181010771 -31.153109924024 0.0000 0.0000 0.0000 0.0000
|
|
1023 0.003108474255683 0.0 4565.86 -31.329728947217 -31.329728947217 -31.156218382573 -31.153109908318 0.0000 0.0000 0.0000 0.0000
|
|
1024 0.003143180925474 0.0 4569.98 -31.329920159739 -31.329920159739 -31.156253046290 -31.153109865365 0.0000 0.0000 0.0000 0.0000
|
|
1025 0.003174437962354 0.0 4573.42 -31.330081954314 -31.330081954314 -31.156284228560 -31.153109790598 0.0000 0.0000 0.0000 0.0000
|
|
1026 0.003201543751425 0.0 4576.22 -31.330215461547 -31.330215461547 -31.156311223108 -31.153109679356 0.0000 0.0000 0.0000 0.0000
|
|
1027 0.003223899394657 0.0 4578.44 -31.330322196745 -31.330322196745 -31.156333426502 -31.153109527107 0.0000 0.0000 0.0000 0.0000
|
|
1028 0.003241049724408 0.0 4580.15 -31.330404089056 -31.330404089056 -31.156350379540 -31.153109329815 0.0000 0.0000 0.0000 0.0000
|
|
1029 0.003252727920786 0.0 4581.41 -31.330463506319 -31.330463506319 -31.156361812285 -31.153109084364 0.0000 0.0000 0.0000 0.0000
|
|
1030 0.003258900347640 0.0 4582.31 -31.330503271469 -31.330503271469 -31.156367689275 -31.153108788927 0.0000 0.0000 0.0000 0.0000
|
|
1031 0.003259807292119 0.0 4582.91 -31.330526666862 -31.330526666862 -31.156368250549 -31.153108443257 0.0000 0.0000 0.0000 0.0000
|
|
1032 0.003255994572812 0.0 4583.30 -31.330537423854 -31.330537423854 -31.156364043552 -31.153108048979 0.0000 0.0000 0.0000 0.0000
|
|
1033 0.003248330220834 0.0 4583.57 -31.330539695591 -31.330539695591 -31.156355940154 -31.153107609933 0.0000 0.0000 0.0000 0.0000
|
|
1034 0.003237999966983 0.0 4583.81 -31.330538011056 -31.330538011056 -31.156345132508 -31.153107132541 0.0000 0.0000 0.0000 0.0000
|
|
1035 0.003226475943733 0.0 4584.11 -31.330537208594 -31.330537208594 -31.156333101990 -31.153106626046 0.0000 0.0000 0.0000 0.0000
|
|
1036 0.003215455616978 0.0 4584.55 -31.330542348088 -31.330542348088 -31.156321558050 -31.153106102433 0.0000 0.0000 0.0000 0.0000
|
|
1037 0.003206772418190 0.0 4585.22 -31.330558603192 -31.330558603192 -31.156312348349 -31.153105575930 0.0000 0.0000 0.0000 0.0000
|
|
1038 0.003202284576660 0.0 4586.21 -31.330591137697 -31.330591137697 -31.156307346770 -31.153105062193 0.0000 0.0000 0.0000 0.0000
|
|
1039 0.003203752377223 0.0 4587.60 -31.330644972101 -31.330644972101 -31.156308329753 -31.153104577376 0.0000 0.0000 0.0000 0.0000
|
|
1040 0.003212715237167 0.0 4589.47 -31.330724847027 -31.330724847027 -31.156316852481 -31.153104137243 0.0000 0.0000 0.0000 0.0000
|
|
1041 0.003230378803769 0.0 4591.92 -31.330835089799 -31.330835089799 -31.156334135108 -31.153103756304 0.0000 0.0000 0.0000 0.0000
|
|
1042 0.003257519992929 0.0 4595.01 -31.330979490582 -31.330979490582 -31.156360966861 -31.153103446868 0.0000 0.0000 0.0000 0.0000
|
|
1043 0.003294415628819 0.0 4598.83 -31.331161195435 -31.331161195435 -31.156397633663 -31.153103218034 0.0000 0.0000 0.0000 0.0000
|
|
1044 0.003340798240306 0.0 4603.44 -31.331382624542 -31.331382624542 -31.156443873058 -31.153103074818 0.0000 0.0000 0.0000 0.0000
|
|
1045 0.003395840255627 0.0 4608.91 -31.331645423146 -31.331645423146 -31.156498857896 -31.153103017641 0.0000 0.0000 0.0000 0.0000
|
|
1046 0.003458165569980 0.0 4615.30 -31.331950450070 -31.331950450070 -31.156561207824 -31.153103042254 0.0000 0.0000 0.0000 0.0000
|
|
1047 0.003525886408459 0.0 4622.65 -31.332297805338 -31.332297805338 -31.156629026295 -31.153103139887 0.0000 0.0000 0.0000 0.0000
|
|
1048 0.003596664477551 0.0 4631.02 -31.332686896293 -31.332686896293 -31.156699961911 -31.153103297433 0.0000 0.0000 0.0000 0.0000
|
|
1049 0.003667797805135 0.0 4640.45 -31.333116540848 -31.333116540848 -31.156771295495 -31.153103497690 0.0000 0.0000 0.0000 0.0000
|
|
1050 0.003736336011834 0.0 4650.97 -31.333585105607 -31.333585105607 -31.156840055913 -31.153103719901 0.0000 0.0000 0.0000 0.0000
|
|
1051 0.003799224937550 0.0 4662.62 -31.334090673842 -31.334090673842 -31.156903165780 -31.153103940842 0.0000 0.0000 0.0000 0.0000
|
|
1052 0.003853476730940 0.0 4675.41 -31.334631234162 -31.334631234162 -31.156957613066 -31.153104136335 0.0000 0.0000 0.0000 0.0000
|
|
1053 0.003896356068035 0.0 4689.37 -31.335204877365 -31.335204877365 -31.157000638908 -31.153104282840 0.0000 0.0000 0.0000 0.0000
|
|
1054 0.003925569560323 0.0 4704.52 -31.335809988404 -31.335809988404 -31.157029928398 -31.153104358838 0.0000 0.0000 0.0000 0.0000
|
|
1055 0.003939444187949 0.0 4720.88 -31.336445422051 -31.336445422051 -31.157043790194 -31.153104346006 0.0000 0.0000 0.0000 0.0000
|
|
1056 0.003937080547623 0.0 4738.45 -31.337110652332 -31.337110652332 -31.157041310985 -31.153104230438 0.0000 0.0000 0.0000 0.0000
|
|
1057 0.003918466885939 0.0 4757.24 -31.337805885624 -31.337805885624 -31.157022470864 -31.153104003979 0.0000 0.0000 0.0000 0.0000
|
|
1058 0.003884541033797 0.0 4777.25 -31.338532126409 -31.338532126409 -31.156988206464 -31.153103665431 0.0000 0.0000 0.0000 0.0000
|
|
1059 0.003837191030621 0.0 4798.49 -31.339291185843 -31.339291185843 -31.156940412241 -31.153103221210 0.0000 0.0000 0.0000 0.0000
|
|
1060 0.003779191604448 0.0 4820.93 -31.340085627728 -31.340085627728 -31.156881876854 -31.153102685249 0.0000 0.0000 0.0000 0.0000
|
|
1061 0.003714080590647 0.0 4844.58 -31.340918652455 -31.340918652455 -31.156816158925 -31.153102078335 0.0000 0.0000 0.0000 0.0000
|
|
1062 0.003645983945572 0.0 4869.42 -31.341793924357 -31.341793924357 -31.156747411155 -31.153101427209 0.0000 0.0000 0.0000 0.0000
|
|
1063 0.003579399268449 0.0 4895.44 -31.342715350158 -31.342715350158 -31.156680162825 -31.153100763556 0.0000 0.0000 0.0000 0.0000
|
|
1064 0.003518947456694 0.0 4922.61 -31.343686817559 -31.343686817559 -31.156619070102 -31.153100122645 0.0000 0.0000 0.0000 0.0000
|
|
1065 0.003469102921155 0.0 4950.91 -31.344711905718 -31.344711905718 -31.156568644321 -31.153099541400 0.0000 0.0000 0.0000 0.0000
|
|
1066 0.003433915566224 0.0 4980.31 -31.345793583635 -31.345793583635 -31.156532971483 -31.153099055917 0.0000 0.0000 0.0000 0.0000
|
|
1067 0.003416741005049 0.0 5010.78 -31.346933916358 -31.346933916358 -31.156515439816 -31.153098698811 0.0000 0.0000 0.0000 0.0000
|
|
1068 0.003419997175626 0.0 5042.28 -31.348133799917 -31.348133799917 -31.156518493956 -31.153098496781 0.0000 0.0000 0.0000 0.0000
|
|
1069 0.003444965098904 0.0 5074.75 -31.349392744056 -31.349392744056 -31.156543433648 -31.153098468549 0.0000 0.0000 0.0000 0.0000
|
|
1070 0.003491649992664 0.0 5108.15 -31.350708718987 -31.350708718987 -31.156590273093 -31.153098623100 0.0000 0.0000 0.0000 0.0000
|
|
1071 0.003558717144171 0.0 5142.41 -31.352078080158 -31.352078080158 -31.156657675377 -31.153098958233 0.0000 0.0000 0.0000 0.0000
|
|
1072 0.003643514166188 0.0 5177.46 -31.353495582770 -31.353495582770 -31.156742973855 -31.153099459689 0.0000 0.0000 0.0000 0.0000
|
|
1073 0.003742186111792 0.0 5213.24 -31.354954493642 -31.354954493642 -31.156842287313 -31.153100101201 0.0000 0.0000 0.0000 0.0000
|
|
1074 0.003849882223072 0.0 5249.66 -31.356446801108 -31.356446801108 -31.156950727814 -31.153100845591 0.0000 0.0000 0.0000 0.0000
|
|
1075 0.003961044615876 0.0 5286.62 -31.357963515445 -31.357963515445 -31.157062691397 -31.153101646781 0.0000 0.0000 0.0000 0.0000
|
|
1076 0.004069762254379 0.0 5324.04 -31.359495044957 -31.359495044957 -31.157172214702 -31.153102452448 0.0000 0.0000 0.0000 0.0000
|
|
1077 0.004170168925099 0.0 5361.81 -31.361031627053 -31.361031627053 -31.157273376155 -31.153103207230 0.0000 0.0000 0.0000 0.0000
|
|
1078 0.004256860520152 0.0 5399.83 -31.362563788521 -31.362563788521 -31.157360717050 -31.153103856530 0.0000 0.0000 0.0000 0.0000
|
|
1079 0.004325303595210 0.0 5437.99 -31.364082800639 -31.364082800639 -31.157429651248 -31.153104347653 0.0000 0.0000 0.0000 0.0000
|
|
1080 0.004372204445391 0.0 5476.18 -31.365581112553 -31.365581112553 -31.157476851368 -31.153104646922 0.0000 0.0000 0.0000 0.0000
|
|
1081 0.004395807348730 0.0 5514.28 -31.367052678543 -31.367052678543 -31.157500531439 -31.153104724090 0.0000 0.0000 0.0000 0.0000
|
|
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|
|
1199 0.004395363655927 0.0 4732.94 -31.337347205994 -31.337347205994 -31.157487379999 -31.153092016343 0.0000 0.0000 0.0000 0.0000
|
|
1200 0.004261973041786 0.0 4689.10 -31.335547452144 -31.335547452144 -31.157353446743 -31.153091473701 0.0000 0.0000 0.0000 0.0000
|
|
1201 0.004146901617631 0.0 4645.94 -31.333791901169 -31.333791901169 -31.157238044146 -31.153091142529 0.0000 0.0000 0.0000 0.0000
|
|
1202 0.004049797180780 0.0 4603.62 -31.332086162993 -31.332086162993 -31.157140774072 -31.153090976891 0.0000 0.0000 0.0000 0.0000
|
|
1203 0.003968813064222 0.0 4562.29 -31.330434696809 -31.330434696809 -31.157059720844 -31.153090907780 0.0000 0.0000 0.0000 0.0000
|
|
1204 0.003901209231075 0.0 4522.14 -31.328841338921 -31.328841338921 -31.156992066825 -31.153090857594 0.0000 0.0000 0.0000 0.0000
|
|
1205 0.003844025559928 0.0 4483.35 -31.327309894047 -31.327309894047 -31.156934781838 -31.153090756278 0.0000 0.0000 0.0000 0.0000
|
|
1206 0.003794689618079 0.0 4446.10 -31.325844662955 -31.325844662955 -31.156885245221 -31.153090555603 0.0000 0.0000 0.0000 0.0000
|
|
1207 0.003751441264642 0.0 4410.56 -31.324450793513 -31.324450793513 -31.156841679819 -31.153090238554 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 1208
|
|
Pressure of Nuclei (GPa) 2.73918 1208
|
|
Pressure Total (GPa) 7.58142 1208
|
|
|
|
|
|
total energy = -31.32313438061 Hartree a.u.
|
|
kinetic energy = 11.66101 Hartree a.u.
|
|
electrostatic energy = -38.60071 Hartree a.u.
|
|
esr = 0.00002 Hartree a.u.
|
|
eself = 63.83076 Hartree a.u.
|
|
pseudopotential energy = -3.27897 Hartree a.u.
|
|
n-l pseudopotential energy = 8.35187 Hartree a.u.
|
|
exchange-correlation energy = -9.45634 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-9.08 -5.73 -5.14 -4.34 -3.41 -2.63 -1.81 -0.72 -0.39 0.07
|
|
0.64 0.98 1.65 1.91 2.77 3.35
|
|
|
|
|
|
CELL_PARAMETERS
|
|
10.60000000 0.00000000 0.00000000
|
|
0.00000000 10.60000000 0.00000000
|
|
0.00000000 0.00000000 10.60000000
|
|
|
|
System Density [g/cm^3] : 2.1136057820
|
|
|
|
|
|
System Volume [A.U.^3] : 1191.0160000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000166
|
|
|
|
Total stress (GPa)
|
|
6.25952389 -2.61527555 -1.29368931
|
|
-2.61527555 10.35562871 8.52779945
|
|
-1.29369059 8.52782175 6.12912209
|
|
ATOMIC_POSITIONS
|
|
Si 0.20128326718492E+01 0.27260781164562E+01 -0.13182781037195E+01
|
|
Si -0.72143402793349E+00 0.56195085305949E+01 0.62087410539973E+01
|
|
Si 0.55826808628196E+01 -0.84579748580102E+00 0.71974227700780E+01
|
|
Si 0.49053854271048E+01 0.52187765729669E+01 -0.27805198269291E+00
|
|
Si 0.27232796033919E+01 0.19856890865939E+01 0.29234537171727E+01
|
|
Si 0.57596826466689E+01 0.56080356480974E+01 0.53383009136678E+01
|
|
Si 0.69142904509266E+01 0.20864886390170E+01 0.98731298255407E+01
|
|
Si 0.45423737135142E+01 0.93907484296259E+01 0.19185007408671E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
Si -0.35699290386571E-03 -0.41879335341034E-03 -0.32906621616036E-03
|
|
Si 0.64459093844709E-03 0.11655030111659E-03 0.50971830016947E-03
|
|
Si 0.25487878377066E-04 0.39940277000960E-03 0.99540016379067E-03
|
|
Si 0.29920299360556E-03 -0.23136946932791E-03 -0.54816558353236E-03
|
|
Si 0.11267517044782E-03 -0.79972675806983E-04 0.10890824735711E-03
|
|
Si 0.49763145502083E-03 -0.35113063380479E-03 -0.10798741058638E-02
|
|
Si -0.46496726208458E-03 -0.27757833687561E-03 0.71920615962084E-03
|
|
Si -0.75762826994837E-03 0.84289139809916E-03 -0.37612696538139E-03
|
|
|
|
Forces acting on atoms (au):
|
|
Si -0.46312158047055E-01 -0.43485585057703E-01 -0.57827893610367E-01
|
|
Si 0.69693983832744E-01 -0.12831896605989E-01 -0.64425737528932E-02
|
|
Si -0.39582345098189E-01 0.26273750955571E-02 -0.20052334548709E-01
|
|
Si -0.13678535976918E-01 0.12499492689738E+00 0.26562697735283E-01
|
|
Si -0.40079878216913E-01 0.96766805666350E-01 0.71926380298035E-01
|
|
Si -0.85415478051276E-01 -0.10376737001219E-01 -0.19033576952843E-01
|
|
Si 0.78045792867810E-01 -0.77165697086629E-01 0.13135680839591E-01
|
|
Si 0.74662001011871E-01 -0.81710499506502E-01 -0.84735625255525E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 4.38E+03 7.6390E+00
|
|
1208 0.003713501531648 0.0 4376.93 -31.323134380611 -31.323134380611 -31.156803323641 -31.153089822110 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./si_50.save/
|
|
restart : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.06429 0.00126 (AU)
|
|
ekin : 11.98569 11.83565 (AU)
|
|
epot : -50.79925 -50.78518 (AU)
|
|
total energy : -31.10596 -31.21933 (AU)
|
|
temperature : 1415.02882 1709.35481 (K )
|
|
enthalpy : -31.10596 -31.21933 (AU)
|
|
econs : -31.05219 -31.15437 (AU)
|
|
pressure : -0.32001 -1.94997 (Gpa)
|
|
volume : 1191.01600 1191.01600 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.07s CPU 0.10s WALL ( 1 calls)
|
|
main_loop : 10.00s CPU 10.12s WALL ( 1000 calls)
|
|
cpr_total : 10.02s CPU 10.13s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 10.02s CPU 10.13s WALL ( 1000 calls)
|
|
move_electro : 7.52s CPU 7.58s WALL ( 1000 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.07s CPU 2.10s WALL ( 1000 calls)
|
|
vofrho : 2.05s CPU 2.06s WALL ( 1000 calls)
|
|
dforce : 2.91s CPU 2.92s WALL ( 8000 calls)
|
|
calphi : 0.02s CPU 0.02s WALL ( 1000 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 1000 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 1000 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.04s CPU 0.04s WALL ( 1000 calls)
|
|
rsg : 0.06s CPU 0.06s WALL ( 1000 calls)
|
|
rhoset : 0.06s CPU 0.06s WALL ( 1000 calls)
|
|
sigset : 0.05s CPU 0.05s WALL ( 1000 calls)
|
|
tauset : 0.05s CPU 0.05s WALL ( 1000 calls)
|
|
ortho : 0.26s CPU 0.26s WALL ( 1000 calls)
|
|
updatc : 0.04s CPU 0.05s WALL ( 1000 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.08s CPU 0.08s WALL ( 2001 calls)
|
|
nlfq : 0.39s CPU 0.39s WALL ( 1000 calls)
|
|
nlsm1 : 0.13s CPU 0.13s WALL ( 1001 calls)
|
|
nlsm2 : 0.37s CPU 0.37s WALL ( 1000 calls)
|
|
fft : 0.46s CPU 0.46s WALL ( 3002 calls)
|
|
ffts : 0.30s CPU 0.30s WALL ( 2000 calls)
|
|
fftw : 3.66s CPU 3.69s WALL ( 24000 calls)
|
|
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_restart : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
strucf : 0.18s CPU 0.18s WALL ( 1001 calls)
|
|
calbec : 0.13s CPU 0.13s WALL ( 1001 calls)
|
|
|
|
|
|
CP : 10.12s CPU 10.27s WALL
|
|
|
|
|
|
This run was terminated on: 20:26:52 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|