mirror of https://gitlab.com/QEF/q-e.git
455 lines
16 KiB
Plaintext
455 lines
16 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13239) starts on 11Jan2017 at 15: 5:39
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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 1 processors
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Message from routine iosys:
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BEWARE: force calculation with tetrahedra (not recommanded)
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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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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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 451 163 61 6423 1411 331
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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 = 10.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 27.0000 Ry
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charge density cutoff = 300.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 6.650000 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 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file:
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../../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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Ni 10.00 58.69340 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.500
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 6.95MB
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000021 0.000000
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Initial potential from superposition of free atoms
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starting charge 9.99954, renormalised to 10.00000
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Starting wfc are 6 randomized atomic wfcs + 3 random wfc
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 11.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.2
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total cpu time spent up to now is 1.1 secs
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total energy = -85.61586399 Ry
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Harris-Foulkes estimate = -85.78365313 Ry
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estimated scf accuracy < 0.60117237 Ry
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total magnetization = 1.63 Bohr mag/cell
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absolute magnetization = 1.65 Bohr mag/cell
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iteration # 2 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.01E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = -85.74795418 Ry
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Harris-Foulkes estimate = -86.04545024 Ry
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estimated scf accuracy < 0.81427206 Ry
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total magnetization = 0.70 Bohr mag/cell
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absolute magnetization = 0.75 Bohr mag/cell
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iteration # 3 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.01E-03, avg # of iterations = 1.1
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total cpu time spent up to now is 1.6 secs
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total energy = -85.88899637 Ry
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Harris-Foulkes estimate = -85.86961678 Ry
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estimated scf accuracy < 0.02585790 Ry
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total magnetization = 0.85 Bohr mag/cell
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absolute magnetization = 1.00 Bohr mag/cell
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iteration # 4 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.59E-04, avg # of iterations = 1.5
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total cpu time spent up to now is 1.8 secs
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total energy = -85.89670161 Ry
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Harris-Foulkes estimate = -85.89649333 Ry
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estimated scf accuracy < 0.00091305 Ry
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total magnetization = 0.72 Bohr mag/cell
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absolute magnetization = 0.84 Bohr mag/cell
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iteration # 5 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.13E-06, avg # of iterations = 1.8
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total cpu time spent up to now is 2.1 secs
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total energy = -85.89690771 Ry
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Harris-Foulkes estimate = -85.89691442 Ry
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estimated scf accuracy < 0.00011084 Ry
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total magnetization = 0.70 Bohr mag/cell
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absolute magnetization = 0.82 Bohr mag/cell
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iteration # 6 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.11E-06, avg # of iterations = 1.6
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total cpu time spent up to now is 2.4 secs
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total energy = -85.89696269 Ry
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Harris-Foulkes estimate = -85.89694119 Ry
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estimated scf accuracy < 0.00005033 Ry
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.81 Bohr mag/cell
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iteration # 7 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.03E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 2.6 secs
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total energy = -85.89696303 Ry
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Harris-Foulkes estimate = -85.89696244 Ry
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estimated scf accuracy < 0.00000115 Ry
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.81 Bohr mag/cell
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iteration # 8 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.15E-08, avg # of iterations = 2.1
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total cpu time spent up to now is 2.9 secs
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total energy = -85.89696384 Ry
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Harris-Foulkes estimate = -85.89696357 Ry
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estimated scf accuracy < 0.00000060 Ry
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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iteration # 9 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.01E-09, avg # of iterations = 1.2
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total cpu time spent up to now is 3.3 secs
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total energy = -85.89696390 Ry
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Harris-Foulkes estimate = -85.89696380 Ry
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estimated scf accuracy < 0.00000020 Ry
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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iteration # 10 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.00E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 3.5 secs
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total energy = -85.89696391 Ry
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Harris-Foulkes estimate = -85.89696390 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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iteration # 11 ecut= 27.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.11E-10, avg # of iterations = 1.0
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Magnetic moment per site:
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atom: 1 charge: 8.7379 magn: 0.7488 constr: 0.0000
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total cpu time spent up to now is 3.7 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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5.8697 11.5737 11.8317 11.8317 12.8611 12.8611 35.2150 39.1169
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41.0562
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k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
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8.5750 11.2499 11.8341 12.1285 12.7519 13.6726 27.1041 32.6457
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39.6758
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k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
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9.6622 11.5165 11.9825 12.1969 13.5532 15.4846 20.4981 33.7467
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36.0278
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k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
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7.3630 11.1755 12.0271 12.1374 12.6933 13.1367 31.2697 36.2534
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36.8261
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k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
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9.3858 10.5801 12.0472 12.7102 13.4795 13.7865 28.1567 31.5072
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32.3293
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k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
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10.3858 10.6410 11.6236 12.9145 13.5150 19.0389 22.3264 26.0100
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28.3109
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k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
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10.0138 11.0551 11.4267 12.4905 13.2322 15.3089 24.0930 29.7561
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32.8980
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k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
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9.7772 10.1642 12.8691 13.3035 13.6222 16.7879 24.9788 26.3753
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30.0885
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k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
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9.0448 11.8253 11.8253 12.3362 13.3394 13.3394 23.0015 37.0668
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39.2789
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k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
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10.3652 11.0167 11.5576 12.5016 13.2684 17.7549 21.2363 27.2374
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34.3326
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------ SPIN DOWN ----------
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k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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5.8235 12.4452 12.7306 12.7306 13.5993 13.5993 35.2386 38.9839
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41.0911
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k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
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8.6208 11.9920 12.5953 12.9299 13.5958 14.4987 27.2785 32.7142
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39.6077
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k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
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10.1825 12.1397 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
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36.0975
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k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
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7.3328 11.9983 12.8358 13.0200 13.4874 13.9185 31.3755 36.3333
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36.7643
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k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
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9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
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32.3841
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k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
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10.8818 11.3220 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705
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28.4085
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k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
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10.3493 11.6766 12.1579 13.2575 14.1339 15.9186 24.3093 29.8491
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32.9693
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k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
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10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
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30.1022
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k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
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9.3306 12.6014 12.6014 12.6765 14.2264 14.2264 23.2891 36.8995
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39.3685
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k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
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10.9698 11.5109 12.2799 13.2468 14.2186 18.1064 21.5401 27.3703
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34.3959
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the Fermi energy is 14.2874 ev
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! total energy = -85.89696391 Ry
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Harris-Foulkes estimate = -85.89696391 Ry
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estimated scf accuracy < 1.2E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -2.06435220 Ry
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hartree contribution = 15.23368780 Ry
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xc contribution = -30.12050228 Ry
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ewald contribution = -68.94529435 Ry
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smearing contrib. (-TS) = -0.00050287 Ry
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total magnetization = 0.71 Bohr mag/cell
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absolute magnetization = 0.80 Bohr mag/cell
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convergence has been achieved in 11 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Writing output data file nickel.save
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init_run : 1.36s CPU 0.64s WALL ( 1 calls)
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electrons : 7.26s CPU 3.01s WALL ( 1 calls)
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forces : 0.12s CPU 0.06s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.18s CPU 0.06s WALL ( 1 calls)
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potinit : 0.07s CPU 0.03s WALL ( 1 calls)
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Called by electrons:
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c_bands : 3.23s CPU 1.50s WALL ( 11 calls)
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sum_band : 2.15s CPU 0.75s WALL ( 11 calls)
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v_of_rho : 1.25s CPU 0.50s WALL ( 12 calls)
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newd : 0.56s CPU 0.23s WALL ( 12 calls)
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mix_rho : 0.12s CPU 0.05s WALL ( 11 calls)
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Called by c_bands:
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init_us_2 : 0.11s CPU 0.04s WALL ( 480 calls)
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cegterg : 3.03s CPU 1.44s WALL ( 220 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 220 calls)
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addusdens : 1.50s CPU 0.49s WALL ( 11 calls)
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Called by *egterg:
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h_psi : 1.46s CPU 0.63s WALL ( 614 calls)
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s_psi : 0.03s CPU 0.01s WALL ( 614 calls)
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g_psi : 0.02s CPU 0.00s WALL ( 374 calls)
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cdiaghg : 1.55s CPU 0.79s WALL ( 594 calls)
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Called by h_psi:
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h_psi:pot : 1.44s CPU 0.62s WALL ( 614 calls)
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h_psi:calbec : 0.06s CPU 0.02s WALL ( 614 calls)
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vloc_psi : 1.32s CPU 0.58s WALL ( 614 calls)
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add_vuspsi : 0.05s CPU 0.02s WALL ( 614 calls)
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General routines
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calbec : 0.08s CPU 0.02s WALL ( 914 calls)
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fft : 0.67s CPU 0.28s WALL ( 381 calls)
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ffts : 0.01s CPU 0.00s WALL ( 46 calls)
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fftw : 1.48s CPU 0.64s WALL ( 11210 calls)
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interpolate : 0.08s CPU 0.03s WALL ( 46 calls)
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davcio : 0.00s CPU 0.00s WALL ( 20 calls)
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Parallel routines
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fft_scatter : 0.15s CPU 0.08s WALL ( 11637 calls)
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PWSCF : 8.90s CPU 3.80s WALL
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This run was terminated on: 15: 5:43 11Jan2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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