mirror of https://gitlab.com/QEF/q-e.git
605 lines
20 KiB
Plaintext
605 lines
20 KiB
Plaintext
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Program PWSCF v.4.99 starts on 6Jan2012 at 10:19:45
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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.php
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Serial version
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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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Reading input from /home/giannozz/trunk/espresso/tests/dipole.in
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Presently no symmetry can be used with electric field
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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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gamma-point specific algorithms are used
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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 303 303 75 29755 29755 3661
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Tot 152 152 38
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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 PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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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/giannozz/trunk/espresso/pseudo/C.pz-rrkjus.UPF
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MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
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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 1425 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/giannozz/trunk/espresso/pseudo/O.pz-rrkjus.UPF
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MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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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/giannozz/trunk/espresso/pseudo/Ni.pz-nd-rrkjus.UPF
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MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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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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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.67 Mb ( 1831, 24)
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NL pseudopotentials 1.96 Mb ( 1831, 70)
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Each V/rho on FFT grid 0.99 Mb ( 64800)
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Each G-vector array 0.11 Mb ( 14878)
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G-vector shells 0.03 Mb ( 4364)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.34 Mb ( 1831, 96)
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Each subspace H/S matrix 0.07 Mb ( 96, 96)
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Each <psi_i|beta_j> matrix 0.01 Mb ( 70, 24)
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Arrays for rho mixing 7.91 Mb ( 64800, 8)
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Check: negative/imaginary core charge= -0.000145 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.212815
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starting charge 39.99895, renormalised to 40.00000
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negative rho (up, down): 0.213E+00 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 -0.0015 Ry au, -0.0037 Debye
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Dipole field 0.0000 Ry au
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Potential amp. 0.0011 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 2.1 secs
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per-process dynamical memory: 32.4 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 = 3.0
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negative rho (up, down): 0.198E+00 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 -1.7289 Ry au, -4.3944 Debye
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Dipole field -0.0162 Ry au
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Potential amp. 1.3054 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 2.5 secs
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total energy = -299.25862285 Ry
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Harris-Foulkes estimate = -300.99008409 Ry
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estimated scf accuracy < 3.73479315 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 = 9.34E-03, avg # of iterations = 7.0
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negative rho (up, down): 0.169E+00 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 0.8022 Ry au, 2.0390 Debye
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Dipole field 0.0075 Ry au
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Potential amp. -0.6057 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 3.0 secs
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total energy = -295.45492742 Ry
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Harris-Foulkes estimate = -305.85915721 Ry
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estimated scf accuracy < 178.10420579 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 = 9.34E-03, avg # of iterations = 6.0
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negative rho (up, down): 0.178E+00 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 0.5722 Ry au, 1.4544 Debye
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Dipole field 0.0054 Ry au
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Potential amp. -0.4321 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 3.6 secs
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total energy = -300.45852395 Ry
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Harris-Foulkes estimate = -300.89952102 Ry
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estimated scf accuracy < 1.77341491 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 = 4.43E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.184E+00 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 0.4646 Ry au, 1.1808 Debye
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Dipole field 0.0044 Ry au
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Potential amp. -0.3508 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 = -300.51620038 Ry
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Harris-Foulkes estimate = -300.81079443 Ry
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estimated scf accuracy < 3.12798837 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 = 4.43E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.183E+00 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 0.4508 Ry au, 1.1458 Debye
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Dipole field 0.0042 Ry au
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Potential amp. -0.3404 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 4.4 secs
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total energy = -300.62307032 Ry
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Harris-Foulkes estimate = -300.76129288 Ry
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estimated scf accuracy < 2.99869337 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 = 4.43E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.189E+00 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 0.3550 Ry au, 0.9023 Debye
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Dipole field 0.0033 Ry au
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Potential amp. -0.2680 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 4.9 secs
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total energy = -300.63775470 Ry
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Harris-Foulkes estimate = -300.68855275 Ry
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estimated scf accuracy < 0.48288490 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 = 1.21E-03, avg # of iterations = 7.0
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negative rho (up, down): 0.192E+00 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 0.3141 Ry au, 0.7984 Debye
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Dipole field 0.0029 Ry au
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Potential amp. -0.2372 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 5.3 secs
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total energy = -300.64363739 Ry
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Harris-Foulkes estimate = -300.65986195 Ry
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estimated scf accuracy < 0.32887791 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 = 8.22E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.197E+00 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 0.2424 Ry au, 0.6162 Debye
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Dipole field 0.0023 Ry au
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Potential amp. -0.1830 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 5.8 secs
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total energy = -300.64465411 Ry
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Harris-Foulkes estimate = -300.65366739 Ry
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estimated scf accuracy < 0.15937790 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 = 3.98E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.201E+00 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 0.1538 Ry au, 0.3910 Debye
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Dipole field 0.0014 Ry au
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Potential amp. -0.1162 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 6.2 secs
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total energy = -300.64329559 Ry
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Harris-Foulkes estimate = -300.64795255 Ry
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estimated scf accuracy < 0.03775145 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 = 9.44E-05, avg # of iterations = 4.0
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negative rho (up, down): 0.203E+00 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 0.1209 Ry au, 0.3073 Debye
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Dipole field 0.0011 Ry au
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Potential amp. -0.0913 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 6.6 secs
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total energy = -300.64320186 Ry
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Harris-Foulkes estimate = -300.64486838 Ry
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estimated scf accuracy < 0.01617893 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 = 4.04E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.211E+00 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 -0.0394 Ry au, -0.1001 Debye
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Dipole field -0.0004 Ry au
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Potential amp. 0.0297 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 7.1 secs
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total energy = -300.64135735 Ry
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Harris-Foulkes estimate = -300.64426724 Ry
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estimated scf accuracy < 0.01957063 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 = 4.04E-05, avg # of iterations = 8.0
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negative rho (up, down): 0.211E+00 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 -0.0295 Ry au, -0.0750 Debye
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Dipole field -0.0003 Ry au
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Potential amp. 0.0223 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 7.5 secs
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total energy = -300.64229058 Ry
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Harris-Foulkes estimate = -300.64243049 Ry
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estimated scf accuracy < 0.00482626 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 = 1.21E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.213E+00 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 -0.0646 Ry au, -0.1642 Debye
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Dipole field -0.0006 Ry au
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Potential amp. 0.0488 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 8.0 secs
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total energy = -300.64212292 Ry
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Harris-Foulkes estimate = -300.64234801 Ry
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estimated scf accuracy < 0.00780328 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 = 1.21E-05, avg # of iterations = 4.0
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negative rho (up, down): 0.213E+00 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 -0.0717 Ry au, -0.1822 Debye
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Dipole field -0.0007 Ry au
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Potential amp. 0.0541 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 8.4 secs
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total energy = -300.64220198 Ry
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Harris-Foulkes estimate = -300.64221326 Ry
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estimated scf accuracy < 0.00009295 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 = 2.32E-07, avg # of iterations = 4.0
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negative rho (up, down): 0.213E+00 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 -0.0719 Ry au, -0.1827 Debye
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Dipole field -0.0007 Ry au
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Potential amp. 0.0543 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 8.9 secs
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total energy = -300.64220766 Ry
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Harris-Foulkes estimate = -300.64221222 Ry
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estimated scf accuracy < 0.00005671 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 = 1.42E-07, avg # of iterations = 1.0
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negative rho (up, down): 0.213E+00 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 -0.0734 Ry au, -0.1865 Debye
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Dipole field -0.0007 Ry au
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Potential amp. 0.0554 Ry
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Total length 40.2352 bohr
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total cpu time spent up to now is 9.3 secs
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total energy = -300.64220887 Ry
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Harris-Foulkes estimate = -300.64220858 Ry
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estimated scf accuracy < 0.00001126 Ry
|
|
|
|
iteration # 17 ecut= 30.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.81E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.213E+00 0.000E+00
|
|
|
|
Adding external electric field
|
|
|
|
Computed dipole along edir(3) :
|
|
Dipole -0.0728 Ry au, -0.1851 Debye
|
|
Dipole field -0.0007 Ry au
|
|
|
|
Potential amp. 0.0550 Ry
|
|
Total length 40.2352 bohr
|
|
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev):
|
|
|
|
-24.9034 -12.5086 -9.4026 -8.1080 -8.0491 -5.9132 -5.5687 -5.1286
|
|
-4.7134 -4.5137 -4.0974 -3.9103 -3.6301 -3.4118 -3.3229 -2.8828
|
|
-2.7637 -2.6940 -2.6224 -2.3161 -2.0378 -1.4666 0.1276 1.5532
|
|
|
|
the Fermi energy is -2.2147 ev
|
|
|
|
! total energy = -300.64220926 Ry
|
|
Harris-Foulkes estimate = -300.64221034 Ry
|
|
estimated scf accuracy < 0.00000048 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -2536.10250541 Ry
|
|
hartree contribution = 1295.01806453 Ry
|
|
xc contribution = -98.69297497 Ry
|
|
ewald contribution = 1039.11537436 Ry
|
|
electric field correction = 0.00004974 Ry
|
|
smearing contrib. (-TS) = 0.01978249 Ry
|
|
|
|
convergence has been achieved in 17 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 1.97s CPU 1.98s WALL ( 1 calls)
|
|
electrons : 7.48s CPU 7.65s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.38s CPU 0.38s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.79s CPU 1.86s WALL ( 17 calls)
|
|
sum_band : 2.83s CPU 2.88s WALL ( 17 calls)
|
|
v_of_rho : 0.29s CPU 0.30s WALL ( 18 calls)
|
|
newd : 2.27s CPU 2.31s WALL ( 18 calls)
|
|
mix_rho : 0.26s CPU 0.26s WALL ( 17 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.11s CPU 0.07s WALL ( 35 calls)
|
|
regterg : 1.59s CPU 1.66s WALL ( 17 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.21s CPU 1.23s WALL ( 71 calls)
|
|
s_psi : 0.06s CPU 0.06s WALL ( 71 calls)
|
|
g_psi : 0.04s CPU 0.04s WALL ( 53 calls)
|
|
rdiaghg : 0.10s CPU 0.08s WALL ( 70 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.05s CPU 0.06s WALL ( 71 calls)
|
|
|
|
General routines
|
|
calbec : 0.09s CPU 0.11s WALL ( 88 calls)
|
|
fft : 0.14s CPU 0.15s WALL ( 107 calls)
|
|
fftw : 1.18s CPU 1.14s WALL ( 1210 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 17 calls)
|
|
|
|
|
|
PWSCF : 9.59s CPU 9.83s WALL
|
|
|
|
|
|
This run was terminated on: 10:19:55 6Jan2012
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|