mirror of https://github.com/QMCPACK/qmcpack.git
280 lines
11 KiB
Plaintext
280 lines
11 KiB
Plaintext
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Program PWSCF v.6.7MaX starts on 27May2022 at 2:26: 6
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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 12 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 12
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Reading input from scf.in
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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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Message from routine scan_end:
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No INFO block end statement, possibly corrupted file
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs)
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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 66 66 19 1186 1186 180
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Max 67 67 20 1188 1188 182
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Sum 801 801 229 14243 14243 2171
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bravais-lattice index = 3
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lattice parameter (alat) = 5.9526 a.u.
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unit-cell volume = 105.4625 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 14.00
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number of Kohn-Sham states= 22
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kinetic-energy cutoff = 100.0000 Ry
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charge density cutoff = 400.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.7000
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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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Non magnetic calculation with spin-orbit
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celldm(1)= 5.952637 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) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Mo read from file:
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./Mo.ccECP.SOREP.upf
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MD5 check sum: 66503ab64043cae71f6b46e32c71ce86
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Pseudo is Norm-conserving, Zval = 14.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1172 points, 4 beta functions with:
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l(1) = 1
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l(2) = 1
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l(3) = 2
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l(4) = 2
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atomic species valence mass pseudopotential
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Mo 14.00 95.95000 Mo( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Mo tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0005
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.5000000 0.0000000 0.5000000), wk = 0.5000000
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Dense grid: 14243 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated max dynamical RAM per process > 3.81 MB
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Estimated total dynamical RAM > 45.70 MB
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Initial potential from superposition of free atoms
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starting charge 11.99998, renormalised to 14.00000
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negative rho (up, down): 2.104E-05 0.000E+00
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Starting wfcs are 18 randomized atomic wfcs + 4 random 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= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 8.5
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negative rho (up, down): 3.989E-06 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -135.87518443 Ry
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estimated scf accuracy < 2.15258628 Ry
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iteration # 2 ecut= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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total cpu time spent up to now is 0.6 secs
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total energy = -136.48541209 Ry
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estimated scf accuracy < 0.10759855 Ry
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iteration # 3 ecut= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.69E-04, avg # of iterations = 3.0
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total cpu time spent up to now is 0.6 secs
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total energy = -136.49054119 Ry
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estimated scf accuracy < 0.01115968 Ry
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iteration # 4 ecut= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.97E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 0.7 secs
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total energy = -136.49297077 Ry
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estimated scf accuracy < 0.00205580 Ry
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iteration # 5 ecut= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.47E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -136.49323139 Ry
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estimated scf accuracy < 0.00009504 Ry
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iteration # 6 ecut= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.79E-07, avg # of iterations = 4.5
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total cpu time spent up to now is 0.8 secs
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total energy = -136.49332434 Ry
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estimated scf accuracy < 0.00001272 Ry
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iteration # 7 ecut= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.08E-08, avg # of iterations = 3.5
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total cpu time spent up to now is 0.9 secs
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total energy = -136.49332493 Ry
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estimated scf accuracy < 0.00001726 Ry
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iteration # 8 ecut= 100.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.08E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1745 PWs) bands (ev):
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-38.3596 -38.3596 -13.8114 -13.8114 -11.3235 -11.3235 -11.3235 -11.3235
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14.3894 14.3894 20.9496 20.9496 20.9496 20.9496 21.0523 21.0523
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23.9720 23.9720 23.9720 23.9720 36.5889 36.5889
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k = 0.5000 0.0000 0.5000 ( 1778 PWs) bands (ev):
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-38.0954 -38.0954 -14.5392 -14.5392 -12.3357 -12.3357 -11.5287 -11.5287
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16.5924 16.5924 18.7932 18.7932 23.1905 23.1905 24.0705 24.0705
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24.7324 24.7324 27.4211 27.4211 33.6133 33.6134
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the Fermi energy is 22.5446 ev
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! total energy = -136.49332759 Ry
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estimated scf accuracy < 0.00000016 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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internal energy E=F+TS = -136.49332759 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -19.20645911 Ry
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hartree contribution = 18.69739782 Ry
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xc contribution = -16.15673904 Ry
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ewald contribution = -119.82752726 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 109.07
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0.00074143 -0.00000000 0.00000000 109.07 -0.00 0.00
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-0.00000000 0.00074143 -0.00000000 -0.00 109.07 -0.00
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0.00000000 -0.00000000 0.00074143 0.00 -0.00 109.07
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Writing output data file ./out/Mo.save/
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init_run : 0.11s CPU 0.21s WALL ( 1 calls)
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electrons : 0.54s CPU 0.61s WALL ( 1 calls)
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forces : 0.00s CPU 0.00s WALL ( 1 calls)
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stress : 0.01s CPU 0.02s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.04s CPU 0.13s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.43s CPU 0.46s WALL ( 8 calls)
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sum_band : 0.05s CPU 0.06s WALL ( 8 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls)
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cegterg : 0.42s CPU 0.44s WALL ( 16 calls)
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Called by *egterg:
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cdiaghg : 0.15s CPU 0.16s WALL ( 75 calls)
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h_psi : 0.27s CPU 0.29s WALL ( 77 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 59 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 77 calls)
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vloc_psi : 0.26s CPU 0.27s WALL ( 77 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 77 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 87 calls)
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fft : 0.04s CPU 0.13s WALL ( 124 calls)
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ffts : 0.00s CPU 0.00s WALL ( 32 calls)
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fftw : 0.28s CPU 0.29s WALL ( 4888 calls)
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Parallel routines
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fft_scatt_xy : 0.03s CPU 0.03s WALL ( 5044 calls)
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fft_scatt_yz : 0.16s CPU 0.17s WALL ( 5044 calls)
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PWSCF : 0.76s CPU 1.29s WALL
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This run was terminated on: 2:26: 7 27May2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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