mirror of https://gitlab.com/QEF/q-e.git
872 lines
30 KiB
Plaintext
872 lines
30 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:37
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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 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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file O.pbe-rrkjus.UPF: wavefunction(s) 2S 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 996 358 88 47260 10162 1259
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Max 997 359 90 47265 10165 1262
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Sum 3985 1433 357 189047 40651 5041
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bravais-lattice index = 1
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (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 = 12.00 (up: 7.00, down: 5.00)
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number of Kohn-Sham states= 7
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 500.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.5000
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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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nstep = 50
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celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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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 1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 15.99940 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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O 0.500
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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 O tau( 1) = ( -0.1156000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.1156000 0.0000000 0.0000000 )
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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: 189047 G-vectors FFT dimensions: ( 72, 72, 72)
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Smooth grid: 40651 G-vectors FFT dimensions: ( 45, 45, 45)
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Estimated max dynamical RAM per process > 44.87Mb
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Estimated total allocated dynamical RAM > 179.48Mb
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Generating pointlists ...
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new r_m : 0.0954 (alat units) 0.9537 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 12.00000, renormalised to 12.00000
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 1.8 secs
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per-process dynamical memory: 36.7 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 3.1 secs
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total energy = -63.43793224 Ry
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Harris-Foulkes estimate = -63.26608788 Ry
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estimated scf accuracy < 0.19808128 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.09 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 = 1.65E-03, avg # of iterations = 1.5
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negative rho (up, down): 3.189E-07 0.000E+00
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total cpu time spent up to now is 4.3 secs
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total energy = -63.50990150 Ry
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Harris-Foulkes estimate = -63.44579484 Ry
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estimated scf accuracy < 0.04547587 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.07 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 = 3.79E-04, avg # of iterations = 1.5
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negative rho (up, down): 7.213E-08 0.000E+00
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total cpu time spent up to now is 5.4 secs
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total energy = -63.51447359 Ry
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Harris-Foulkes estimate = -63.51351472 Ry
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estimated scf accuracy < 0.00157629 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 1.31E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 6.5 secs
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total energy = -63.51473383 Ry
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Harris-Foulkes estimate = -63.51469589 Ry
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estimated scf accuracy < 0.00003211 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 2.68E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 7.7 secs
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total energy = -63.51475156 Ry
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Harris-Foulkes estimate = -63.51474048 Ry
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estimated scf accuracy < 0.00000443 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 3.70E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 8.8 secs
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total energy = -63.51475383 Ry
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Harris-Foulkes estimate = -63.51475350 Ry
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estimated scf accuracy < 0.00000049 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 4.07E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 10.1 secs
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total energy = -63.51475398 Ry
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Harris-Foulkes estimate = -63.51475397 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 2.02E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 11.4 secs
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total energy = -63.51475399 Ry
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Harris-Foulkes estimate = -63.51475398 Ry
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estimated scf accuracy < 7.4E-10 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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iteration # 9 ecut= 45.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 6.20E-12, avg # of iterations = 2.0
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Magnetic moment per site:
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atom: 1 charge: 2.9532 magn: 0.5770 constr: 0.0000
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atom: 2 charge: 2.9532 magn: 0.5770 constr: 0.0000
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total cpu time spent up to now is 12.5 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 ( 5041 PWs) bands (ev):
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-31.5716 -19.3049 -12.2027 -12.1841 -12.1841 -5.7132 -5.7132
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
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-30.2895 -17.4284 -11.3230 -10.1968 -10.1968 -3.2358 -3.2358
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highest occupied, lowest unoccupied level (ev): -5.7132 -3.2358
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! total energy = -63.51475398 Ry
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Harris-Foulkes estimate = -63.51475399 Ry
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estimated scf accuracy < 4.9E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -86.65879254 Ry
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hartree contribution = 45.62120166 Ry
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xc contribution = -13.63277603 Ry
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ewald contribution = -8.84438707 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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convergence has been achieved in 9 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = -0.04267243 0.00000000 0.00000000
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atom 2 type 1 force = 0.04267243 0.00000000 0.00000000
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Total force = 0.060348 Total SCF correction = 0.000020
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -63.5147539846 Ry
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new trust radius = 0.0426724268 bohr
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new conv_thr = 1.0E-10 Ry
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ATOMIC_POSITIONS (bohr)
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O -1.198672427 0.000000000 0.000000000
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O 1.198672427 0.000000000 0.000000000
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Writing output data file o2_mol.save
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 14.0 secs
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per-process dynamical memory: 71.3 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-06, avg # of iterations = 4.0
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negative rho (up, down): 7.706E-07 4.972E-07
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total cpu time spent up to now is 15.4 secs
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total energy = -63.51273147 Ry
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Harris-Foulkes estimate = -63.51324072 Ry
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estimated scf accuracy < 0.00151587 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 1.26E-05, avg # of iterations = 2.0
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negative rho (up, down): 2.897E-07 1.518E-07
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total cpu time spent up to now is 16.7 secs
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total energy = -63.51300672 Ry
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Harris-Foulkes estimate = -63.51295190 Ry
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estimated scf accuracy < 0.00009470 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 7.89E-07, avg # of iterations = 1.5
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negative rho (up, down): 5.288E-06 3.826E-06
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total cpu time spent up to now is 17.8 secs
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total energy = -63.51303364 Ry
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Harris-Foulkes estimate = -63.51301386 Ry
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estimated scf accuracy < 0.00001958 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 1.63E-07, avg # of iterations = 2.0
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negative rho (up, down): 1.116E-06 6.511E-07
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total cpu time spent up to now is 19.1 secs
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total energy = -63.51303698 Ry
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Harris-Foulkes estimate = -63.51303722 Ry
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estimated scf accuracy < 0.00000091 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 7.60E-09, avg # of iterations = 2.5
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negative rho (up, down): 2.474E-07 1.010E-07
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total cpu time spent up to now is 20.3 secs
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total energy = -63.51303708 Ry
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Harris-Foulkes estimate = -63.51303710 Ry
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estimated scf accuracy < 0.00000018 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 1.47E-09, avg # of iterations = 2.5
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negative rho (up, down): 1.142E-08 2.559E-09
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total cpu time spent up to now is 21.7 secs
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total energy = -63.51303717 Ry
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Harris-Foulkes estimate = -63.51303714 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 1.75E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 22.9 secs
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total energy = -63.51303721 Ry
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Harris-Foulkes estimate = -63.51303718 Ry
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estimated scf accuracy < 1.4E-09 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 1.21E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 24.3 secs
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total energy = -63.51303721 Ry
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Harris-Foulkes estimate = -63.51303721 Ry
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estimated scf accuracy < 1.1E-10 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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iteration # 9 ecut= 45.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 9.56E-13, avg # of iterations = 2.5
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Magnetic moment per site:
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atom: 1 charge: 2.9277 magn: 0.5748 constr: 0.0000
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atom: 2 charge: 2.9277 magn: 0.5748 constr: 0.0000
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total cpu time spent up to now is 25.6 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 ( 5041 PWs) bands (ev):
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-30.6582 -19.6810 -12.1000 -11.8077 -11.8077 -6.0410 -6.0410
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
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-29.3443 -17.7994 -11.2520 -9.8187 -9.8187 -3.5768 -3.5768
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highest occupied, lowest unoccupied level (ev): -6.0410 -3.5768
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! total energy = -63.51303721 Ry
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Harris-Foulkes estimate = -63.51303721 Ry
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estimated scf accuracy < 1.7E-12 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -84.78819611 Ry
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hartree contribution = 44.71415099 Ry
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xc contribution = -13.55676670 Ry
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ewald contribution = -9.88222539 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 Bohr mag/cell
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convergence has been achieved in 9 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = 0.07591825 0.00000000 0.00000000
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atom 2 type 1 force = -0.07591825 0.00000000 0.00000000
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Total force = 0.107365 Total SCF correction = 0.000005
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -63.5147539846 Ry
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energy new = -63.5130372076 Ry
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CASE: energy _new > energy _old
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new trust radius = 0.0145006247 bohr
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new conv_thr = 1.0E-10 Ry
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ATOMIC_POSITIONS (bohr)
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O -1.170500625 0.000000000 0.000000000
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O 1.170500625 0.000000000 0.000000000
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Writing output data file o2_mol.save
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 27.2 secs
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per-process dynamical memory: 71.3 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-06, avg # of iterations = 4.0
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negative rho (up, down): 2.903E-07 1.490E-07
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total cpu time spent up to now is 28.5 secs
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total energy = -63.51519755 Ry
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Harris-Foulkes estimate = -63.51540064 Ry
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estimated scf accuracy < 0.00063761 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.05 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 = 5.31E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.250E-07 3.806E-08
|
|
|
|
total cpu time spent up to now is 29.7 secs
|
|
|
|
total energy = -63.51531146 Ry
|
|
Harris-Foulkes estimate = -63.51528705 Ry
|
|
estimated scf accuracy < 0.00004095 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.41E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.145E-06 1.345E-06
|
|
|
|
total cpu time spent up to now is 30.9 secs
|
|
|
|
total energy = -63.51532334 Ry
|
|
Harris-Foulkes estimate = -63.51531455 Ry
|
|
estimated scf accuracy < 0.00000815 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.79E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.200E-07 2.102E-07
|
|
|
|
total cpu time spent up to now is 32.2 secs
|
|
|
|
total energy = -63.51532446 Ry
|
|
Harris-Foulkes estimate = -63.51532460 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-09, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 6.358E-08 1.488E-08
|
|
|
|
total cpu time spent up to now is 33.5 secs
|
|
|
|
total energy = -63.51532452 Ry
|
|
Harris-Foulkes estimate = -63.51532453 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 34.9 secs
|
|
|
|
total energy = -63.51532463 Ry
|
|
Harris-Foulkes estimate = -63.51532452 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.55E-11, avg # of iterations = 2.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 2.9451 magn: 0.5764 constr: 0.0000
|
|
atom: 2 charge: 2.9451 magn: 0.5764 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 36.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
|
|
|
|
-31.2506 -19.4343 -12.1682 -12.0510 -12.0510 -5.8286 -5.8286
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
|
|
|
|
-29.9577 -17.5558 -11.2992 -10.0631 -10.0631 -3.3555 -3.3555
|
|
|
|
highest occupied, lowest unoccupied level (ev): -5.8286 -3.3555
|
|
|
|
! total energy = -63.51532465 Ry
|
|
Harris-Foulkes estimate = -63.51532463 Ry
|
|
estimated scf accuracy < 7.6E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -86.00944852 Ry
|
|
hartree contribution = 45.30670363 Ry
|
|
xc contribution = -13.60608262 Ry
|
|
ewald contribution = -9.20649715 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00241288 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00241288 0.00000000 0.00000000
|
|
|
|
Total force = 0.003412 Total SCF correction = 0.000029
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -63.5147539846 Ry
|
|
energy new = -63.5153246518 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0007760467 bohr
|
|
new conv_thr = 2.4E-12 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O -1.169724578 0.000000000 0.000000000
|
|
O 1.169724578 0.000000000 0.000000000
|
|
|
|
|
|
|
|
Writing output data file o2_mol.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 37.6 secs
|
|
|
|
per-process dynamical memory: 71.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.41E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 39.2 secs
|
|
|
|
total energy = -63.51532653 Ry
|
|
Harris-Foulkes estimate = -63.51532670 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.27E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 40.4 secs
|
|
|
|
total energy = -63.51532663 Ry
|
|
Harris-Foulkes estimate = -63.51532661 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.61E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 41.8 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532663 Ry
|
|
estimated scf accuracy < 6.3E-09 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.27E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 43.0 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532664 Ry
|
|
estimated scf accuracy < 2.0E-10 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 44.2 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532664 Ry
|
|
estimated scf accuracy < 1.6E-11 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.36E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 45.5 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532664 Ry
|
|
estimated scf accuracy < 3.2E-12 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000
|
|
atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 46.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
|
|
|
|
-31.2675 -19.4274 -12.1700 -12.0579 -12.0579 -5.8225 -5.8225
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
|
|
|
|
-29.9751 -17.5491 -11.3005 -10.0701 -10.0701 -3.3491 -3.3491
|
|
|
|
highest occupied, lowest unoccupied level (ev): -5.8225 -3.3491
|
|
|
|
! total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532664 Ry
|
|
estimated scf accuracy < 3.1E-14 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -86.04381952 Ry
|
|
hartree contribution = 45.32334751 Ry
|
|
xc contribution = -13.60748504 Ry
|
|
ewald contribution = -9.18736960 Ry
|
|
|
|
total magnetization = 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00013902 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00013902 0.00000000 0.00000000
|
|
|
|
Total force = 0.000197 Total SCF correction = 0.000000
|
|
|
|
bfgs converged in 4 scf cycles and 2 bfgs steps
|
|
(criteria: energy < 1.0E-04, force < 1.0E-03)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -63.5153266389 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O -1.169724578 0.000000000 0.000000000
|
|
O 1.169724578 0.000000000 0.000000000
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file o2_mol.save
|
|
|
|
init_run : 0.96s CPU 1.68s WALL ( 1 calls)
|
|
electrons : 22.71s CPU 40.33s WALL ( 4 calls)
|
|
update_pot : 1.48s CPU 2.50s WALL ( 3 calls)
|
|
forces : 0.88s CPU 1.48s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.09s WALL ( 1 calls)
|
|
potinit : 0.42s CPU 0.69s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.56s CPU 4.99s WALL ( 33 calls)
|
|
sum_band : 5.38s CPU 9.24s WALL ( 33 calls)
|
|
v_of_rho : 12.32s CPU 21.40s WALL ( 36 calls)
|
|
newd : 2.72s CPU 4.86s WALL ( 36 calls)
|
|
mix_rho : 0.71s CPU 1.33s WALL ( 33 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.06s WALL ( 142 calls)
|
|
cegterg : 2.46s CPU 4.80s WALL ( 66 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 66 calls)
|
|
addusdens : 3.69s CPU 6.02s WALL ( 33 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.03s CPU 4.07s WALL ( 211 calls)
|
|
s_psi : 0.10s CPU 0.08s WALL ( 211 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 143 calls)
|
|
cdiaghg : 0.04s CPU 0.03s WALL ( 201 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 2.03s CPU 4.06s WALL ( 211 calls)
|
|
h_psi:calbec : 0.08s CPU 0.25s WALL ( 211 calls)
|
|
vloc_psi : 1.89s CPU 3.73s WALL ( 211 calls)
|
|
add_vuspsi : 0.06s CPU 0.09s WALL ( 211 calls)
|
|
|
|
General routines
|
|
calbec : 0.15s CPU 0.39s WALL ( 309 calls)
|
|
fft : 5.28s CPU 13.07s WALL ( 1096 calls)
|
|
ffts : 0.21s CPU 0.52s WALL ( 138 calls)
|
|
fftw : 2.03s CPU 4.15s WALL ( 2946 calls)
|
|
interpolate : 0.78s CPU 1.52s WALL ( 138 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 4.36s CPU 13.78s WALL ( 4180 calls)
|
|
|
|
PWSCF : 26.78s CPU 47.18s WALL
|
|
|
|
|
|
This run was terminated on: 16:29:24 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|