mirror of https://gitlab.com/QEF/q-e.git
330 lines
13 KiB
Plaintext
330 lines
13 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:20:16
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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 vdw-ts.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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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 265 265 61 9267 9267 1141
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6600 a.u.
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unit-cell volume = 227.8567 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00 (up: 8.00, down: 8.00)
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 180.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.5000
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number of iterations used = 20 plain mixing
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 2.600000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.384615 )
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PseudoPot. # 1 for C read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pbe-mt_gipaw.UPF
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MD5 check sum: 5ac2f21f2c440b14befe521540822c15
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Pseudo is Norm-conserving, 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 1073 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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C 4.00 12.00000 C ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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C 0.000
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8 Sym. Ops., with inversion, found ( 4 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 )
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2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 )
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3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
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4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 4634 G-vectors FFT dimensions: ( 20, 20, 54)
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Estimated max dynamical RAM per process > 9.89 MB
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Generating pointlists ...
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new r_m : 0.2382 (alat units) 1.1098 (a.u.) for type 1
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TS-vdW initialization
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---------------------
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Determining TS-vdW damping function parameters...
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ddamp = 20.000000
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sR = 0.940000
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Initializing species # 1 with atomic symbol C
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Radial grid parameter: NrgpA is 1073.
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Radial grid parameter: gfctrA is 0.000152.
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Radial grid parameter: dxA is 0.012500.
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The number of valence electrons, eref, is 3.499999999998508.
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The reference free atom volume, vref, is 24.844374096763804 bohr^3.
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Determining intial radial grid cutoff...
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An acceptable radial grid cutoff was determined by retaining 853 of 1073 radial grid points.
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The magnitude of the atomic pseudo-density at the radial grid cutoff is 1.954562E-06.
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Using this radial grid cutoff value of 6.412444341510000 au:
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The free atom volume computed with this cutoff is 24.632690833739371 bohr^3 with an error of 0.852%.
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Linear grid spacing was computed as: 0.007412444341510 bohr.
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The free atom static dipole polarizability is 12.000000 bohr^3.
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The free atom homonuclear C6 coefficient is 46.600000 Hartree bohr^6.
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The free atom vdW radius is 3.590000 bohr.
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Initial potential from superposition of free atoms
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starting charge 13.99999, renormalised to 16.00000
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Starting wfc are 32 randomized atomic wfcs
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total cpu time spent up to now is 0.5 secs
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per-process dynamical memory: 5.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -44.61298655 Ry
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Harris-Foulkes estimate = -44.69257009 Ry
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estimated scf accuracy < 0.34189431 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 2 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.14E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.9 secs
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total energy = -44.61314810 Ry
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Harris-Foulkes estimate = -44.62162289 Ry
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estimated scf accuracy < 0.06373724 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 3 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.98E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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total energy = -44.61798822 Ry
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Harris-Foulkes estimate = -44.61955237 Ry
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estimated scf accuracy < 0.00226117 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 4 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.41E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 1.4 secs
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total energy = -44.61807377 Ry
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Harris-Foulkes estimate = -44.61801045 Ry
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estimated scf accuracy < 0.00054800 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 5 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.42E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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total energy = -44.61814656 Ry
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Harris-Foulkes estimate = -44.61813765 Ry
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estimated scf accuracy < 0.00000058 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 6 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.60E-09, avg # of iterations = 4.0
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total cpu time spent up to now is 1.8 secs
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total energy = -44.61814753 Ry
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Harris-Foulkes estimate = -44.61814963 Ry
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estimated scf accuracy < 0.00000018 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 7 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.15E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 2.1 secs
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total energy = -44.61814758 Ry
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Harris-Foulkes estimate = -44.61815020 Ry
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estimated scf accuracy < 0.00000005 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 8 ecut= 45.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 3.09E-10, avg # of iterations = 3.0
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Magnetic moment per site:
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atom: 1 charge: 1.7975 magn: 0.0000 constr: 0.0000
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atom: 2 charge: 1.7974 magn: -0.0000 constr: 0.0000
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atom: 3 charge: 1.7976 magn: 0.0000 constr: 0.0000
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atom: 4 charge: 1.7974 magn: -0.0000 constr: 0.0000
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total cpu time spent up to now is 2.3 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 571 PWs) bands (ev):
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-11.6579 -11.1807 -1.0803 1.6094 5.2555 5.2558 5.2897 5.2901
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 571 PWs) bands (ev):
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-11.6579 -11.1807 -1.0803 1.6094 5.2555 5.2558 5.2897 5.2901
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highest occupied level (ev): 5.2901
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! total energy = -44.61814760 Ry
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Harris-Foulkes estimate = -44.61814826 Ry
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estimated scf accuracy < 6.5E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -7.24783488 Ry
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hartree contribution = 12.89559751 Ry
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xc contribution = -14.35235419 Ry
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ewald contribution = -35.87244955 Ry
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Dispersion T-S Correction = -0.04110649 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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convergence has been achieved in 8 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00147138 0.00084950 0.00000000
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atom 2 type 1 force = 0.00137998 -0.00079673 0.00000000
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atom 3 type 1 force = 0.00147138 -0.00084950 -0.00000000
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atom 4 type 1 force = -0.00137998 0.00079673 0.00000000
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Total force = 0.003294 Total SCF correction = 0.000014
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 188.77
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0.00126381 -0.00001279 0.00000000 185.91 -1.88 0.00
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-0.00001279 0.00124904 0.00000000 -1.88 183.74 0.00
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0.00000000 0.00000000 0.00133683 0.00 0.00 196.65
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Writing output data file pwscf.save
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init_run : 0.42s CPU 0.42s WALL ( 1 calls)
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electrons : 1.84s CPU 1.84s WALL ( 1 calls)
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forces : 0.04s CPU 0.03s WALL ( 1 calls)
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stress : 0.07s CPU 0.07s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.04s CPU 0.03s WALL ( 1 calls)
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potinit : 0.20s CPU 0.20s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.16s CPU 0.15s WALL ( 8 calls)
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sum_band : 0.05s CPU 0.04s WALL ( 8 calls)
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v_of_rho : 1.80s CPU 1.80s WALL ( 9 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls)
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regterg : 0.16s CPU 0.15s WALL ( 16 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.15s CPU 0.14s WALL ( 52 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 34 calls)
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rdiaghg : 0.00s CPU 0.01s WALL ( 50 calls)
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Called by h_psi:
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h_psi:pot : 0.15s CPU 0.14s WALL ( 52 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 52 calls)
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vloc_psi : 0.14s CPU 0.14s WALL ( 52 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 52 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 62 calls)
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fft : 0.12s CPU 0.11s WALL ( 198 calls)
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fftw : 0.14s CPU 0.14s WALL ( 482 calls)
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PWSCF : 2.46s CPU 2.46s WALL
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This run was terminated on: 10:20:18 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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