mirror of https://gitlab.com/QEF/q-e.git
410 lines
16 KiB
Plaintext
410 lines
16 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:48
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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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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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 Ni.pz-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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Found symmetry operation: I + ( -0.5000 -0.5000 0.5000)
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This is a supercell, fractional translations are disabled
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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 421 169 61 9029 2277 481
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bravais-lattice index = 6
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lattice parameter (alat) = 4.5700 a.u.
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unit-cell volume = 134.9578 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 20.00
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number of Kohn-Sham states= 14
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 250.0000 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 PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 4.570000 celldm(2)= 0.000000 celldm(3)= 1.414000
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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 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.414000 )
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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 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.707214 )
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PseudoPot. # 1 for Ni read from file:
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/scratch/scitas/nvarini/espresso_trunk_svn/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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Ni 10.00 58.69000 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.700
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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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ni tau( 2) = ( 0.5000000 0.5000000 0.7070000 )
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number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1178689), wk = 0.1666667
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k( 2) = ( 0.1250000 0.1250000 -0.3536068), wk = 0.0833333
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k( 3) = ( 0.1250000 0.3750000 0.1178689), wk = 0.3333333
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k( 4) = ( 0.1250000 0.3750000 -0.3536068), wk = 0.1666667
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k( 5) = ( 0.3750000 0.3750000 0.1178689), wk = 0.1666667
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k( 6) = ( 0.3750000 0.3750000 -0.3536068), wk = 0.0833333
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Dense grid: 9029 G-vectors FFT dimensions: ( 24, 24, 36)
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Smooth grid: 2277 G-vectors FFT dimensions: ( 15, 15, 24)
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Estimated max dynamical RAM per process > 10.07MB
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Generating pointlists ...
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new r_m : 0.4125 (alat units) 1.8850 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000002 0.000000
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Initial potential from superposition of free atoms
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starting charge 19.99933, renormalised to 20.00000
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Starting wfc are 12 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 0.4 secs
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per-process dynamical memory: 45.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.2
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total cpu time spent up to now is 0.6 secs
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total energy = -170.61728822 Ry
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Harris-Foulkes estimate = -170.73089791 Ry
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estimated scf accuracy < 1.83587437 Ry
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total magnetization = 4.00 Bohr mag/cell
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absolute magnetization = 4.00 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.18E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -171.03656293 Ry
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Harris-Foulkes estimate = -171.70374648 Ry
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estimated scf accuracy < 2.03069648 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.53 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.18E-03, avg # of iterations = 1.7
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total cpu time spent up to now is 1.0 secs
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total energy = -171.40386912 Ry
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Harris-Foulkes estimate = -171.35358941 Ry
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estimated scf accuracy < 0.07967171 Ry
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total magnetization = 2.33 Bohr mag/cell
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absolute magnetization = 2.43 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.98E-04, avg # of iterations = 1.3
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total cpu time spent up to now is 1.1 secs
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total energy = -171.43502832 Ry
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Harris-Foulkes estimate = -171.43664066 Ry
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estimated scf accuracy < 0.01880585 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.58 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.40E-05, avg # of iterations = 1.2
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total cpu time spent up to now is 1.3 secs
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total energy = -171.43527327 Ry
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Harris-Foulkes estimate = -171.44157743 Ry
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estimated scf accuracy < 0.07060992 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.55 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.40E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 1.4 secs
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total energy = -171.43919422 Ry
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Harris-Foulkes estimate = -171.43878900 Ry
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estimated scf accuracy < 0.00166363 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.52 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.32E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = -171.43933927 Ry
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Harris-Foulkes estimate = -171.43926445 Ry
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estimated scf accuracy < 0.00039898 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.49 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.99E-06, avg # of iterations = 1.7
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total cpu time spent up to now is 1.7 secs
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total energy = -171.43938871 Ry
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Harris-Foulkes estimate = -171.43939195 Ry
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estimated scf accuracy < 0.00001732 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.46 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.66E-08, avg # of iterations = 1.8
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total cpu time spent up to now is 1.9 secs
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total energy = -171.43939495 Ry
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Harris-Foulkes estimate = -171.43939560 Ry
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estimated scf accuracy < 0.00000317 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.46 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.58E-08, avg # of iterations = 1.5
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total cpu time spent up to now is 2.1 secs
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total energy = -171.43939549 Ry
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Harris-Foulkes estimate = -171.43939548 Ry
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estimated scf accuracy < 0.00000010 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.46 Bohr mag/cell
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iteration # 11 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.84E-10, avg # of iterations = 1.8
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Magnetic moment per site:
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atom: 1 charge: 8.6822 magn: 0.6944 constr: 0.0000
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atom: 2 charge: 8.6822 magn: 0.6944 constr: 0.0000
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total cpu time spent up to now is 2.2 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 0.1179 ( 288 PWs) bands (ev):
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7.0680 10.7408 11.1344 12.3959 13.0081 13.0164 13.3260 13.8339
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14.2251 14.5545 14.8005 18.3364 28.1027 28.4543
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k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev):
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9.5328 9.5328 11.7954 11.7955 12.8000 12.8000 13.7205 13.7205
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13.9108 13.9108 15.0364 15.0364 31.7573 31.7574
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k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev):
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9.6805 11.2905 11.7922 12.0074 12.4405 12.7830 13.3297 13.6956
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14.4603 14.7042 14.8997 19.6199 22.7162 28.6255
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k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev):
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10.3720 10.3720 12.5887 12.5888 13.0355 13.0355 13.0688 13.0688
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14.5242 14.5242 16.3109 16.3110 23.6255 23.6255
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k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev):
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10.5014 10.8456 11.1377 11.1782 13.3844 13.5778 14.4148 14.5358
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14.6501 14.8160 16.3684 20.8149 24.7063 26.1259
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k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev):
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11.5845 11.5845 11.7738 11.7738 12.0668 12.0668 13.9360 13.9360
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14.5440 14.5441 19.7219 19.7220 24.9028 24.9028
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------ SPIN DOWN ----------
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k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev):
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7.1177 11.1566 11.8286 13.1169 13.7335 13.8266 13.9255 14.4765
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14.8887 15.1843 15.6245 18.6817 28.3371 28.6577
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k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev):
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9.6457 9.6457 12.5253 12.5253 13.4341 13.4341 14.5014 14.5014
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14.5243 14.5243 15.7243 15.7243 31.9871 31.9872
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k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev):
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9.8335 11.8429 12.2648 12.6031 13.0745 13.4431 14.0396 14.3320
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15.1488 15.4959 15.6570 19.9774 23.0480 28.8552
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k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev):
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10.7891 10.7891 13.1613 13.1613 13.5502 13.5502 13.7129 13.7129
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15.3208 15.3208 16.8378 16.8378 23.9756 23.9756
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k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev):
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10.8237 11.2826 11.7522 11.7552 14.0705 14.1580 15.0772 15.3174
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15.4514 15.6742 16.8339 21.0884 24.9307 26.3788
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k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev):
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11.9796 11.9796 12.3404 12.3404 12.6820 12.6820 14.5833 14.5833
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15.4514 15.4514 20.0841 20.0841 25.1744 25.1744
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the Fermi energy is 15.4347 ev
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! total energy = -171.43939550 Ry
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Harris-Foulkes estimate = -171.43939550 Ry
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estimated scf accuracy < 3.1E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 1.17838183 Ry
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hartree contribution = 28.49703926 Ry
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xc contribution = -59.22619752 Ry
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ewald contribution = -141.88841449 Ry
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smearing contrib. (-TS) = -0.00020458 Ry
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total magnetization = 1.33 Bohr mag/cell
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absolute magnetization = 1.46 Bohr mag/cell
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convergence has been achieved in 11 iterations
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Writing output data file ni.save
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init_run : 0.38s CPU 0.39s WALL ( 1 calls)
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electrons : 1.78s CPU 1.80s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
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potinit : 0.01s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.84s CPU 0.85s WALL ( 11 calls)
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sum_band : 0.64s CPU 0.65s WALL ( 11 calls)
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v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls)
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newd : 0.23s CPU 0.24s WALL ( 12 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 11 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.03s WALL ( 276 calls)
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cegterg : 0.71s CPU 0.71s WALL ( 132 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 132 calls)
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addusdens : 0.45s CPU 0.46s WALL ( 11 calls)
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Called by *egterg:
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h_psi : 0.54s CPU 0.55s WALL ( 363 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 363 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 219 calls)
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cdiaghg : 0.10s CPU 0.10s WALL ( 351 calls)
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Called by h_psi:
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h_psi:pot : 0.54s CPU 0.55s WALL ( 363 calls)
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h_psi:calbec : 0.02s CPU 0.02s WALL ( 363 calls)
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vloc_psi : 0.51s CPU 0.51s WALL ( 363 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 363 calls)
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General routines
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calbec : 0.03s CPU 0.02s WALL ( 495 calls)
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fft : 0.04s CPU 0.05s WALL ( 194 calls)
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ffts : 0.00s CPU 0.00s WALL ( 46 calls)
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fftw : 0.51s CPU 0.51s WALL ( 10348 calls)
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interpolate : 0.02s CPU 0.02s WALL ( 46 calls)
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davcio : 0.00s CPU 0.00s WALL ( 12 calls)
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Parallel routines
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fft_scatter : 0.06s CPU 0.06s WALL ( 10588 calls)
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PWSCF : 2.22s CPU 2.31s WALL
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This run was terminated on: 20:15:50 18Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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