mirror of https://gitlab.com/QEF/q-e.git
636 lines
21 KiB
Plaintext
636 lines
21 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:45:57
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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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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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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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Presently no symmetry can be used with electric field
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 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 151 151 35 14876 14876 1821
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Max 152 152 40 14879 14879 1840
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Sum 303 303 75 29755 29755 3661
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bravais-lattice index = 0
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lattice parameter (alat) = 4.7037 a.u.
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unit-cell volume = 1339.2634 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 3
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number of electrons = 40.00
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number of Kohn-Sham states= 24
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.703667 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 1.414214 0.000000 )
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a(3) = ( 0.000000 0.000000 9.100000 )
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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 0.707107 0.000000 )
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b(3) = ( 0.000000 0.000000 0.109890 )
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PseudoPot. # 1 for C read from file:
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/home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: 00fb224312de0c5b6853bd333518df6f
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Pseudo is Ultrasoft, 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 627 points, 4 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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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 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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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Ni read from file:
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/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
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MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 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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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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C 4.00 1.00000 C ( 1.00)
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O 6.00 1.00000 O ( 1.00)
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Ni 10.00 1.00000 Ni( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( -0.0036404 0.0211954 1.5467374 )
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2 O tau( 2) = ( -0.0063486 0.0419243 2.0202197 )
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3 Ni tau( 3) = ( 0.4852738 0.0019733 0.9771355 )
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4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 )
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5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 )
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number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300
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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: 14878 G-vectors FFT dimensions: ( 18, 24, 150)
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Estimated max dynamical RAM per process > 9.64MB
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Estimated total allocated dynamical RAM > 19.28MB
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Check: negative/imaginary core charge= -0.000147 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.211987
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starting charge 39.99857, renormalised to 40.00000
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negative rho (up, down): 2.120E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -0.0020 Ry au, -0.0051 Debye
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Dipole field -0.0000 Ry au,
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Potential amp. 0.0015 Ry
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Total length 40.2352 bohr
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Starting wfc are 26 randomized atomic wfcs
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total cpu time spent up to now is 1.3 secs
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per-process dynamical memory: 19.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 1.916E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole -1.2475 Ry au, -3.1707 Debye
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Dipole field -0.0117 Ry au,
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Potential amp. 0.9419 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 1.5 secs
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total energy = -300.16536093 Ry
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Harris-Foulkes estimate = -301.69822057 Ry
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estimated scf accuracy < 3.33215418 Ry
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iteration # 2 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.33E-03, avg # of iterations = 9.0
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negative rho (up, down): 1.733E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.9004 Ry au, 2.2886 Debye
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Dipole field 0.0084 Ry au,
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Potential amp. -0.6799 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 1.7 secs
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total energy = -296.77998341 Ry
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Harris-Foulkes estimate = -305.17153409 Ry
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estimated scf accuracy < 138.49267224 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.33E-03, avg # of iterations = 6.0
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negative rho (up, down): 1.773E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.5882 Ry au, 1.4951 Debye
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Dipole field 0.0055 Ry au,
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Potential amp. -0.4441 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 1.9 secs
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total energy = -301.29440992 Ry
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Harris-Foulkes estimate = -301.68836171 Ry
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estimated scf accuracy < 1.74447900 Ry
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iteration # 4 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.36E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.815E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.5318 Ry au, 1.3516 Debye
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Dipole field 0.0050 Ry au,
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Potential amp. -0.4015 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 2.1 secs
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total energy = -301.23226541 Ry
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Harris-Foulkes estimate = -301.61671639 Ry
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estimated scf accuracy < 5.72023102 Ry
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iteration # 5 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.36E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.836E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.4819 Ry au, 1.2249 Debye
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Dipole field 0.0045 Ry au,
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Potential amp. -0.3639 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 2.3 secs
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total energy = -301.40110538 Ry
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Harris-Foulkes estimate = -301.44686819 Ry
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estimated scf accuracy < 0.45640084 Ry
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iteration # 6 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.14E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.905E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.2532 Ry au, 0.6436 Debye
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Dipole field 0.0024 Ry au,
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Potential amp. -0.1912 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 2.4 secs
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total energy = -301.32907553 Ry
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Harris-Foulkes estimate = -301.47134889 Ry
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estimated scf accuracy < 2.62277764 Ry
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iteration # 7 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.14E-03, avg # of iterations = 11.0
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negative rho (up, down): 1.907E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.3208 Ry au, 0.8154 Debye
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Dipole field 0.0030 Ry au,
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Potential amp. -0.2422 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 2.6 secs
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total energy = -301.36852238 Ry
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Harris-Foulkes estimate = -301.40838650 Ry
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estimated scf accuracy < 0.64464147 Ry
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iteration # 8 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.14E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.944E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.2616 Ry au, 0.6648 Debye
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Dipole field 0.0025 Ry au,
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Potential amp. -0.1975 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 2.8 secs
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total energy = -301.38809169 Ry
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Harris-Foulkes estimate = -301.39677723 Ry
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estimated scf accuracy < 0.25530787 Ry
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iteration # 9 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.38E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.997E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.1491 Ry au, 0.3790 Debye
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Dipole field 0.0014 Ry au,
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Potential amp. -0.1126 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 2.9 secs
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total energy = -301.38384168 Ry
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Harris-Foulkes estimate = -301.39368101 Ry
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estimated scf accuracy < 0.08792506 Ry
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iteration # 10 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.20E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.026E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.0970 Ry au, 0.2466 Debye
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Dipole field 0.0009 Ry au,
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Potential amp. -0.0733 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 3.1 secs
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total energy = -301.38620546 Ry
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Harris-Foulkes estimate = -301.38985201 Ry
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estimated scf accuracy < 0.14993619 Ry
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iteration # 11 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.20E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.078E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.0205 Ry au, 0.0522 Debye
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Dipole field 0.0002 Ry au,
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Potential amp. -0.0155 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 3.3 secs
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total energy = -301.38400055 Ry
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Harris-Foulkes estimate = -301.38851598 Ry
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estimated scf accuracy < 0.04661250 Ry
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iteration # 12 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.17E-04, avg # of iterations = 9.0
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negative rho (up, down): 2.075E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.0354 Ry au, 0.0901 Debye
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Dipole field 0.0003 Ry au,
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Potential amp. -0.0268 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 3.5 secs
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total energy = -301.38565285 Ry
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Harris-Foulkes estimate = -301.38714908 Ry
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estimated scf accuracy < 0.06431118 Ry
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iteration # 13 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.17E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.092E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.0014 Ry au, 0.0035 Debye
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Dipole field 0.0000 Ry au,
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Potential amp. -0.0010 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 3.7 secs
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total energy = -301.38576158 Ry
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Harris-Foulkes estimate = -301.38663720 Ry
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estimated scf accuracy < 0.01984640 Ry
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iteration # 14 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.96E-05, avg # of iterations = 1.0
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negative rho (up, down): 2.089E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.0074 Ry au, 0.0187 Debye
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Dipole field 0.0001 Ry au,
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Potential amp. -0.0056 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 3.9 secs
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total energy = -301.38604103 Ry
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Harris-Foulkes estimate = -301.38611580 Ry
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estimated scf accuracy < 0.00184826 Ry
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iteration # 15 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.62E-06, avg # of iterations = 4.0
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negative rho (up, down): 2.092E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.0040 Ry au, 0.0102 Debye
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Dipole field 0.0000 Ry au,
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Potential amp. -0.0030 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 4.0 secs
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total energy = -301.38605400 Ry
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Harris-Foulkes estimate = -301.38607524 Ry
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estimated scf accuracy < 0.00038388 Ry
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iteration # 16 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.60E-07, avg # of iterations = 3.0
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negative rho (up, down): 2.094E-01 0.000E+00
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Adding external electric field
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Computed dipole along edir(3) :
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Dipole 0.0000 Ry au, 0.0000 Debye
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Dipole field 0.0000 Ry au,
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Potential amp. -0.0000 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 4.2 secs
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total energy = -301.38606142 Ry
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Harris-Foulkes estimate = -301.38606759 Ry
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estimated scf accuracy < 0.00011828 Ry
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iteration # 17 ecut= 30.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.96E-07, avg # of iterations = 1.0
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|
|
|
negative rho (up, down): 2.094E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0001 Ry au, -0.0003 Debye
|
|
Dipole field -0.0000 Ry au,
|
|
|
|
Potential amp. 0.0001 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -301.38606252 Ry
|
|
Harris-Foulkes estimate = -301.38606333 Ry
|
|
estimated scf accuracy < 0.00001179 Ry
|
|
|
|
iteration # 18 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.094E-01 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole 0.0006 Ry au, 0.0016 Debye
|
|
Dipole field 0.0000 Ry au,
|
|
|
|
Potential amp. -0.0005 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev):
|
|
|
|
-25.2258 -12.7010 -9.4482 -8.0891 -8.0832 -5.9918 -5.5659 -5.1225
|
|
-4.6778 -4.5520 -4.1065 -3.9522 -3.6591 -3.4851 -3.3476 -2.9188
|
|
-2.8065 -2.7715 -2.6959 -2.3940 -2.1056 -1.5707 0.1205 1.1825
|
|
|
|
the Fermi energy is -2.2904 ev
|
|
|
|
! total energy = -301.38606263 Ry
|
|
Harris-Foulkes estimate = -301.38606287 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2533.78719294 Ry
|
|
hartree contribution = 1294.14713690 Ry
|
|
xc contribution = -100.88202065 Ry
|
|
ewald contribution = 1039.11537436 Ry
|
|
electric field correction = 0.00000000 Ry
|
|
smearing contrib. (-TS) = 0.02063969 Ry
|
|
|
|
convergence has been achieved in 18 iterations
|
|
|
|
Writing output data file ni+co.save
|
|
|
|
init_run : 1.19s CPU 1.20s WALL ( 1 calls)
|
|
electrons : 3.24s CPU 3.24s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 0.23s CPU 0.23s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.14s CPU 1.14s WALL ( 18 calls)
|
|
sum_band : 0.88s CPU 0.89s WALL ( 18 calls)
|
|
v_of_rho : 0.44s CPU 0.44s WALL ( 19 calls)
|
|
newd : 0.80s CPU 0.81s WALL ( 19 calls)
|
|
mix_rho : 0.06s CPU 0.05s WALL ( 18 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 37 calls)
|
|
regterg : 1.09s CPU 1.09s WALL ( 18 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
addusdens : 0.70s CPU 0.69s WALL ( 18 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.68s CPU 0.69s WALL ( 75 calls)
|
|
s_psi : 0.07s CPU 0.07s WALL ( 75 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
rdiaghg : 0.06s CPU 0.07s WALL ( 74 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.68s CPU 0.69s WALL ( 75 calls)
|
|
h_psi:calbec : 0.17s CPU 0.18s WALL ( 75 calls)
|
|
vloc_psi : 0.44s CPU 0.43s WALL ( 75 calls)
|
|
add_vuspsi : 0.07s CPU 0.07s WALL ( 75 calls)
|
|
|
|
General routines
|
|
calbec : 0.24s CPU 0.25s WALL ( 93 calls)
|
|
fft : 0.26s CPU 0.25s WALL ( 246 calls)
|
|
fftw : 0.48s CPU 0.48s WALL ( 1248 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.20s CPU 0.19s WALL ( 1494 calls)
|
|
|
|
PWSCF : 4.55s CPU 4.57s WALL
|
|
|
|
|
|
This run was terminated on: 9:46: 1 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|