mirror of https://gitlab.com/QEF/q-e.git
477 lines
20 KiB
Plaintext
477 lines
20 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:24
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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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Serial version
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Reading input from noncolin.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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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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 307 155 55 3367 1205 249
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (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 = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.2000
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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 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 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 Fe read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 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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Fe 8.00 55.84700 Fe( 1.00)
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16 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 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541
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k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270
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k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270
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k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270
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k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270
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k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270
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k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270
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k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541
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k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541
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k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541
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k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541
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k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541
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Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 19.43 MB
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000013 0.000000
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.664635
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magnetization : 3.332318 0.000000 0.000000
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magnetization/charge: 0.500000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000
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==============================================================================
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Starting wfc are 12 randomized atomic wfcs + 4 random wfc
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 8.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.3
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total cpu time spent up to now is 1.2 secs
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total energy = -55.69282469 Ry
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Harris-Foulkes estimate = -55.74047916 Ry
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estimated scf accuracy < 0.20220538 Ry
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total magnetization = 2.96 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 2.96 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 2.53E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 1.5 secs
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total energy = -55.68005815 Ry
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Harris-Foulkes estimate = -55.70228344 Ry
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estimated scf accuracy < 0.06290855 Ry
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total magnetization = 3.05 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.05 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 7.86E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.9 secs
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total energy = -55.69823091 Ry
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Harris-Foulkes estimate = -55.69347498 Ry
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estimated scf accuracy < 0.00283656 Ry
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total magnetization = 3.15 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.15 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 3.55E-05, avg # of iterations = 3.7
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total cpu time spent up to now is 2.5 secs
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total energy = -55.69938139 Ry
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Harris-Foulkes estimate = -55.69891335 Ry
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estimated scf accuracy < 0.00071561 Ry
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total magnetization = 3.12 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.12 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 8.95E-06, avg # of iterations = 2.3
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total cpu time spent up to now is 2.9 secs
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total energy = -55.69965000 Ry
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Harris-Foulkes estimate = -55.69965759 Ry
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estimated scf accuracy < 0.00004735 Ry
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total magnetization = 3.13 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.13 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 5.92E-07, avg # of iterations = 3.1
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total cpu time spent up to now is 3.4 secs
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total energy = -55.69967480 Ry
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Harris-Foulkes estimate = -55.69967447 Ry
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estimated scf accuracy < 0.00001979 Ry
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total magnetization = 3.14 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.14 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 2.47E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 3.8 secs
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total energy = -55.69966537 Ry
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Harris-Foulkes estimate = -55.69967666 Ry
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estimated scf accuracy < 0.00001131 Ry
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total magnetization = 3.15 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.15 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.41E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 4.2 secs
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total energy = -55.69968182 Ry
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Harris-Foulkes estimate = -55.69968209 Ry
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estimated scf accuracy < 0.00000151 Ry
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total magnetization = 3.17 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.17 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.89E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 4.6 secs
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total energy = -55.69968321 Ry
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Harris-Foulkes estimate = -55.69968286 Ry
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estimated scf accuracy < 0.00000054 Ry
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total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 6.77E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 5.0 secs
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total energy = -55.69968367 Ry
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Harris-Foulkes estimate = -55.69968335 Ry
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estimated scf accuracy < 0.00000003 Ry
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total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 11 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 4.14E-10, avg # of iterations = 3.6
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412621
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magnetization : 3.063235 0.000000 -0.000000
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magnetization/charge: 0.477689 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.063235 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 5.5 secs
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End of self-consistent calculation
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k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
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5.6976 6.4710 11.6774 11.6774 11.9042 13.4681 13.4681 14.6641
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14.6641 14.9256 16.5280 16.5281 38.7457 38.7457 39.4535 39.4535
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
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14.6022 15.2522 16.1627 16.7005 36.2587 37.2023 37.8445 38.7809
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5615 8.3877 11.6164 11.6487 12.6212 12.6638 13.8659 14.4963
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14.5192 15.5613 15.7135 16.9736 33.8662 35.0496 35.4791 36.6426
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4085
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14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8490 10.8064 11.2898 12.1935 12.5753 13.2445 13.6127 15.0878
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15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9296 10.1061 11.8334 12.4095 12.7227 13.1739 14.0665 15.6755
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16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.5655 9.5729 11.6859 11.7777 13.4305 13.8866 14.3760 16.5072
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17.0646 17.7257 21.5119 22.9168 25.5707 25.8421 26.8447 27.0459
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.2750 9.2750 11.4415 11.4416 14.0747 14.4154 14.4155 17.3223
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17.7665 17.7665 24.4157 24.4157 24.8001 25.5002 25.5002 25.8538
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k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
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6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5301 14.2181
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14.4049 15.7704 16.2903 16.6104 33.9647 35.1499 36.7273 37.6011
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k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
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8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
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14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
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k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
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9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
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14.4649 15.8365 16.9223 17.3636 28.6266 30.1620 32.6051 33.8030
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k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
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6.3625 7.1447 11.5809 11.6589 12.2028 13.1727 13.6071 14.5300
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14.6022 15.2522 16.1626 16.7005 36.2587 37.2023 37.8445 38.7809
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k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
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7.5615 8.3877 11.6164 11.6487 12.6211 12.6638 13.8660 14.4963
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14.5192 15.5613 15.7135 16.9736 33.8661 35.0496 35.4791 36.6426
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k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
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8.9395 9.9420 11.4571 11.8361 12.3101 13.1164 14.0830 14.4086
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14.7054 15.2277 16.2731 17.3568 31.7404 32.7147 33.1542 34.0016
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k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
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9.8490 10.8064 11.2898 12.1935 12.5754 13.2445 13.6126 15.0878
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15.5268 15.8163 16.8412 18.2393 29.6281 30.1012 31.1488 31.4631
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k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
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9.9296 10.1061 11.8334 12.4094 12.7227 13.1740 14.0665 15.6755
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16.2010 17.3612 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794
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k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
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9.5654 9.5729 11.6859 11.7776 13.4305 13.8866 14.3760 16.5072
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17.0646 17.7257 21.5120 22.9168 25.5707 25.8421 26.8447 27.0459
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k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
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6.9745 7.7799 11.3181 11.5671 12.6778 13.2538 13.5301 14.2181
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14.4049 15.7704 16.2902 16.6105 33.9647 35.1499 36.7272 37.6011
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k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
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8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
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14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
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k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
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8.0238 8.9276 11.1744 11.5495 13.0280 13.2372 13.7502 14.0192
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14.1912 16.0453 16.3838 16.8490 31.1771 32.5566 34.9136 35.9058
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k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
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9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
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14.4649 15.8365 16.9222 17.3636 28.6266 30.1620 32.6051 33.8030
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k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
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9.1041 10.3061 11.1874 11.5426 12.8522 13.6985 13.7935 14.1434
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14.4649 15.8365 16.9223 17.3637 28.6266 30.1620 32.6051 33.8030
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the Fermi energy is 14.6622 ev
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! total energy = -55.69968434 Ry
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Harris-Foulkes estimate = -55.69968370 Ry
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estimated scf accuracy < 7.6E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 8.92935697 Ry
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hartree contribution = 6.13358532 Ry
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xc contribution = -26.12190369 Ry
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ewald contribution = -44.64461207 Ry
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smearing contrib. (-TS) = 0.00388912 Ry
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total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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convergence has been achieved in 11 iterations
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 193.21
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0.00131325 0.00000000 -0.00000000 193.19 0.00 -0.00
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0.00000000 0.00131351 0.00000000 0.00 193.22 0.00
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-0.00000000 0.00000000 0.00131351 -0.00 0.00 193.22
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Writing output data file pwscf.save
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init_run : 0.54s CPU 0.56s WALL ( 1 calls)
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electrons : 4.81s CPU 4.87s WALL ( 1 calls)
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stress : 0.19s CPU 0.19s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 3.47s CPU 3.52s WALL ( 11 calls)
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sum_band : 0.98s CPU 0.99s WALL ( 11 calls)
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v_of_rho : 0.11s CPU 0.13s WALL ( 12 calls)
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newd : 0.20s CPU 0.21s WALL ( 12 calls)
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mix_rho : 0.04s CPU 0.04s WALL ( 11 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.04s WALL ( 528 calls)
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cegterg : 3.37s CPU 3.41s WALL ( 242 calls)
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Called by sum_band:
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sum_band:bec : 0.01s CPU 0.01s WALL ( 242 calls)
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addusdens : 0.38s CPU 0.37s WALL ( 11 calls)
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Called by *egterg:
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h_psi : 2.25s CPU 2.20s WALL ( 871 calls)
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s_psi : 0.11s CPU 0.11s WALL ( 871 calls)
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g_psi : 0.02s CPU 0.02s WALL ( 607 calls)
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cdiaghg : 0.55s CPU 0.56s WALL ( 849 calls)
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Called by h_psi:
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h_psi:pot : 2.25s CPU 2.18s WALL ( 871 calls)
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h_psi:calbec : 0.12s CPU 0.12s WALL ( 871 calls)
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vloc_psi : 2.01s CPU 1.94s WALL ( 871 calls)
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add_vuspsi : 0.11s CPU 0.12s WALL ( 871 calls)
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General routines
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calbec : 0.19s CPU 0.17s WALL ( 1135 calls)
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fft : 0.12s CPU 0.12s WALL ( 381 calls)
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ffts : 0.01s CPU 0.01s WALL ( 92 calls)
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fftw : 1.73s CPU 1.71s WALL ( 46604 calls)
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interpolate : 0.04s CPU 0.04s WALL ( 92 calls)
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PWSCF : 5.71s CPU 5.80s WALL
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This run was terminated on: 10:11:29 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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