mirror of https://gitlab.com/QEF/q-e.git
291 lines
11 KiB
Plaintext
291 lines
11 KiB
Plaintext
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Program PWSCF v.6.6 starts on 21Nov2020 at 0:33:35
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 1271 1271 317 68355 68355 8565
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Max 1276 1276 322 68358 68358 8568
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Sum 5097 5097 1281 273425 273425 34265
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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/home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/H.pbe-vbc.UPF
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MD5 check sum: 65927ac6c32861be1224e6d13a099887
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 325 points, 0 beta functions with:
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PseudoPot. # 2 for Si read from file:
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/home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/Si.pbe-rrkj.UPF
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MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 883 points, 3 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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Si 4.00 28.00000 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0813801 0.0813801 0.0813801 )
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3 H tau( 3) = ( -0.0813801 -0.0813801 0.0813801 )
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4 H tau( 4) = ( -0.0813801 0.0813801 -0.0813801 )
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5 H tau( 5) = ( 0.0813801 -0.0813801 -0.0813801 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 136713 G-vectors FFT dimensions: ( 81, 81, 81)
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Estimated max dynamical RAM per process > 26.96 MB
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Estimated total dynamical RAM > 107.82 MB
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Initial potential from superposition of free atoms
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starting charge 7.99939, renormalised to 8.00000
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negative rho (up, down): 1.088E-03 0.000E+00
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 3.8
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negative rho (up, down): 5.098E-04 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -12.49969421 Ry
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estimated scf accuracy < 0.26447220 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 3.31E-03, avg # of iterations = 3.0
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negative rho (up, down): 9.757E-05 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -12.49578462 Ry
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estimated scf accuracy < 0.04410172 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 5.51E-04, avg # of iterations = 4.4
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negative rho (up, down): 3.952E-05 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -12.50106436 Ry
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estimated scf accuracy < 0.00023043 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 2.88E-06, avg # of iterations = 6.5
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negative rho (up, down): 1.483E-05 0.000E+00
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total cpu time spent up to now is 2.7 secs
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total energy = -12.50154342 Ry
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estimated scf accuracy < 0.00012972 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 1.62E-06, avg # of iterations = 3.1
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negative rho (up, down): 9.747E-08 0.000E+00
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total cpu time spent up to now is 3.1 secs
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total energy = -12.50156119 Ry
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estimated scf accuracy < 0.00001708 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 2.13E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 3.6 secs
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total energy = -12.50156099 Ry
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estimated scf accuracy < 0.00000256 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 3.20E-08, avg # of iterations = 3.2
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total cpu time spent up to now is 4.1 secs
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total energy = -12.50156140 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 3.66E-10, avg # of iterations = 3.6
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total cpu time spent up to now is 4.6 secs
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total energy = -12.50156144 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.50
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CG style diagonalization
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ethr = 2.06E-10, avg # of iterations = 3.2
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total cpu time spent up to now is 5.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 17133 PWs) bands (ev):
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-13.1411 -8.2235 -8.2235 -8.2235 -0.4686 0.2367 0.2367 0.2367
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highest occupied, lowest unoccupied level (ev): -8.2235 -0.4686
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! total energy = -12.50156144 Ry
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estimated scf accuracy < 1.9E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -25.83474374 Ry
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hartree contribution = 13.43941385 Ry
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xc contribution = -5.11522157 Ry
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ewald contribution = 5.00899002 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 1 force = 0.00144831 0.00144831 0.00144831
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atom 3 type 1 force = -0.00144831 -0.00144831 0.00144831
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atom 4 type 1 force = -0.00144831 0.00144831 -0.00144831
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atom 5 type 1 force = 0.00144831 -0.00144831 -0.00144831
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Total force = 0.005017 Total SCF correction = 0.000004
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Writing output data file /home/h05959je/Applications/Quantum_Espresso/latest/q-e/tempdir/SiH4.save/
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init_run : 0.30s CPU 0.32s WALL ( 1 calls)
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electrons : 4.54s CPU 4.66s WALL ( 1 calls)
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forces : 0.08s CPU 0.09s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
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potinit : 0.17s CPU 0.19s WALL ( 1 calls)
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hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.56s CPU 2.61s WALL ( 9 calls)
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sum_band : 0.46s CPU 0.47s WALL ( 9 calls)
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v_of_rho : 1.37s CPU 1.45s WALL ( 10 calls)
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mix_rho : 0.22s CPU 0.22s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.02s WALL ( 19 calls)
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rcgdiagg : 2.21s CPU 2.24s WALL ( 9 calls)
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wfcrot : 0.40s CPU 0.41s WALL ( 9 calls)
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Called by *cgdiagg:
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h_psi : 2.50s CPU 2.54s WALL ( 216 calls)
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Called by h_psi:
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h_psi:calbec : 0.05s CPU 0.05s WALL ( 216 calls)
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vloc_psi : 2.42s CPU 2.46s WALL ( 216 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 216 calls)
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hs_1psi : 2.12s CPU 2.15s WALL ( 207 calls)
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s_1psi : 0.02s CPU 0.02s WALL ( 207 calls)
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General routines
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calbec : 0.06s CPU 0.06s WALL ( 427 calls)
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fft : 0.80s CPU 0.84s WALL ( 81 calls)
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ffts : 0.11s CPU 0.11s WALL ( 9 calls)
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fftw : 2.15s CPU 2.18s WALL ( 522 calls)
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Parallel routines
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fft_scatt_xy : 0.56s CPU 0.57s WALL ( 612 calls)
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fft_scatt_yz : 0.51s CPU 0.54s WALL ( 612 calls)
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PWSCF : 4.96s CPU 5.11s WALL
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This run was terminated on: 0:33:40 21Nov2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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