mirror of https://gitlab.com/QEF/q-e.git
946 lines
34 KiB
Plaintext
946 lines
34 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:31: 4
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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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Fixed quantization axis for GGA: 0.000000 0.000000 1.000000
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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
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number of Kohn-Sham states= 12
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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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Noncollinear calculation without spin-orbit
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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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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) = ( 0.0000000 0.0000000 -0.1156000 )
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2 O tau( 2) = ( 0.0000000 0.0000000 0.1156000 )
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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 > 83.59Mb
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Estimated total allocated dynamical RAM > 334.36Mb
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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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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 -0.1156
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charge : 2.915709
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magnetization : 0.000000 0.000000 1.457855
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magnetization/charge: 0.000000 0.000000 0.500000
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polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.0000 0.0000 0.1156
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charge : 2.915709
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magnetization : 0.000000 0.000000 1.457855
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magnetization/charge: 0.000000 0.000000 0.500000
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polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000
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==============================================================================
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Starting wfc are 16 randomized atomic wfcs
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total cpu time spent up to now is 2.4 secs
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per-process dynamical memory: 52.8 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 4.7 secs
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total energy = -63.43773834 Ry
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Harris-Foulkes estimate = -63.26609830 Ry
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estimated scf accuracy < 0.19834401 Ry
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total magnetization = -0.00 -0.00 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 = 2.0
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negative rho (up, down): 4.055E-10 3.491E-03
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total cpu time spent up to now is 6.4 secs
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total energy = -63.50988130 Ry
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Harris-Foulkes estimate = -63.44575275 Ry
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estimated scf accuracy < 0.04543060 Ry
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total magnetization = -0.00 -0.00 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 = 2.0
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negative rho (up, down): 0.000E+00 1.353E-03
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total cpu time spent up to now is 8.3 secs
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total energy = -63.51447255 Ry
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Harris-Foulkes estimate = -63.51345768 Ry
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estimated scf accuracy < 0.00158564 Ry
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total magnetization = 0.00 0.00 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 = 1.32E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.000E+00 2.063E-04
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total cpu time spent up to now is 10.1 secs
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total energy = -63.51473361 Ry
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Harris-Foulkes estimate = -63.51469612 Ry
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estimated scf accuracy < 0.00003157 Ry
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total magnetization = 0.00 -0.00 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 = 2.63E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.000E+00 3.751E-05
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total cpu time spent up to now is 12.0 secs
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total energy = -63.51475156 Ry
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Harris-Foulkes estimate = -63.51474031 Ry
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estimated scf accuracy < 0.00000435 Ry
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total magnetization = -0.00 0.00 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 = 3.62E-08, avg # of iterations = 3.0
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negative rho (up, down): 2.614E-11 5.358E-06
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total cpu time spent up to now is 14.3 secs
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total energy = -63.51475384 Ry
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Harris-Foulkes estimate = -63.51475345 Ry
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estimated scf accuracy < 0.00000043 Ry
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total magnetization = -0.00 0.00 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 = 3.56E-09, avg # of iterations = 3.0
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negative rho (up, down): 9.619E-11 5.358E-06
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total cpu time spent up to now is 16.4 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 = 0.00 0.00 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 = 1.89E-10, avg # of iterations = 3.0
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negative rho (up, down): 1.329E-10 5.358E-06
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total cpu time spent up to now is 18.2 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 < 3.7E-10 Ry
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total magnetization = -0.00 0.00 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 = 3.12E-12, avg # of iterations = 3.0
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negative rho (up, down): 1.859E-10 5.358E-06
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 -0.1156
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charge : 2.953164
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magnetization : -0.000000 0.000000 0.577019
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magnetization/charge: -0.000000 0.000000 0.195390
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polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.0000 0.0000 0.1156
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charge : 2.953164
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magnetization : 0.000000 -0.000000 0.577019
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magnetization/charge: 0.000000 -0.000000 0.195390
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polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000
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==============================================================================
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total cpu time spent up to now is 20.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
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-31.5716 -30.2895 -19.3049 -17.4284 -12.2027 -12.1841 -12.1841 -11.3230
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-10.1968 -10.1968 -5.7132 -5.7132
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highest occupied level (ev): -5.7132
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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 < 3.3E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -86.65879144 Ry
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hartree contribution = 45.62120081 Ry
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xc contribution = -13.63277628 Ry
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ewald contribution = -8.84438707 Ry
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total magnetization = 0.00 -0.00 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 = 0.00000000 0.00000000 -0.04266981
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atom 2 type 1 force = 0.00000000 0.00000000 0.04266981
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Total force = 0.060344 Total SCF correction = 0.000007
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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 = 0.0426698081 bohr
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new conv_thr = 1.0E-10 Ry
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ATOMIC_POSITIONS (bohr)
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O 0.000000000 0.000000000 -1.198669808
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O 0.000000000 0.000000000 1.198669808
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Writing output data file o2_nc_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 22.0 secs
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per-process dynamical memory: 95.1 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): 9.150E-11 8.801E-03
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total cpu time spent up to now is 24.1 secs
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total energy = -63.51273191 Ry
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Harris-Foulkes estimate = -63.51324111 Ry
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estimated scf accuracy < 0.00151572 Ry
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total magnetization = -0.00 0.00 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): 1.098E-10 4.094E-03
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total cpu time spent up to now is 25.4 secs
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total energy = -63.51300712 Ry
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Harris-Foulkes estimate = -63.51295231 Ry
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estimated scf accuracy < 0.00009469 Ry
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total magnetization = 0.00 0.00 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 = 2.0
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negative rho (up, down): 2.040E-10 2.571E-02
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total cpu time spent up to now is 26.5 secs
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total energy = -63.51303404 Ry
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Harris-Foulkes estimate = -63.51301426 Ry
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estimated scf accuracy < 0.00001958 Ry
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total magnetization = 0.00 0.00 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): 1.663E-10 1.060E-02
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total cpu time spent up to now is 27.6 secs
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total energy = -63.51303738 Ry
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Harris-Foulkes estimate = -63.51303762 Ry
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estimated scf accuracy < 0.00000091 Ry
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total magnetization = 0.00 -0.00 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 = 7.59E-09, avg # of iterations = 3.0
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negative rho (up, down): 1.531E-10 3.604E-03
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total cpu time spent up to now is 28.7 secs
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total energy = -63.51303748 Ry
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Harris-Foulkes estimate = -63.51303750 Ry
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estimated scf accuracy < 0.00000018 Ry
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total magnetization = -0.00 -0.00 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 = 3.0
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negative rho (up, down): 1.368E-10 3.403E-04
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total cpu time spent up to now is 29.9 secs
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total energy = -63.51303757 Ry
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Harris-Foulkes estimate = -63.51303753 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = -0.00 0.00 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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negative rho (up, down): 1.308E-10 3.751E-05
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total cpu time spent up to now is 31.0 secs
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total energy = -63.51303760 Ry
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Harris-Foulkes estimate = -63.51303757 Ry
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estimated scf accuracy < 1.4E-09 Ry
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total magnetization = -0.00 -0.00 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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negative rho (up, down): 1.269E-10 1.072E-05
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total cpu time spent up to now is 32.2 secs
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total energy = -63.51303761 Ry
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Harris-Foulkes estimate = -63.51303760 Ry
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estimated scf accuracy < 1.1E-10 Ry
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total magnetization = -0.00 -0.00 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 = 9.55E-13, avg # of iterations = 3.0
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negative rho (up, down): 1.242E-10 1.072E-05
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 -0.1199
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charge : 2.927751
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magnetization : 0.000000 0.000000 0.574792
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magnetization/charge: 0.000000 0.000000 0.196325
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polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000
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==============================================================================
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==============================================================================
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atom number 2 relative position : 0.0000 0.0000 0.1199
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charge : 2.927751
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magnetization : 0.000000 -0.000000 0.574792
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magnetization/charge: 0.000000 -0.000000 0.196325
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polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000
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==============================================================================
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total cpu time spent up to now is 33.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
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-30.6582 -29.3444 -19.6810 -17.7994 -12.1000 -11.8077 -11.8077 -11.2520
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-9.8188 -9.8188 -6.0410 -6.0410
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highest occupied level (ev): -6.0410
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! total energy = -63.51303761 Ry
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Harris-Foulkes estimate = -63.51303761 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:
|
|
|
|
one-electron contribution = -84.78830721 Ry
|
|
hartree contribution = 44.71420496 Ry
|
|
xc contribution = -13.55677113 Ry
|
|
ewald contribution = -9.88216422 Ry
|
|
|
|
total magnetization = 0.00 0.00 2.00 Bohr mag/cell
|
|
absolute magnetization = 2.05 Bohr mag/cell
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.07591219
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.07591219
|
|
|
|
Total force = 0.107356 Total SCF correction = 0.000005
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -63.5147539846 Ry
|
|
energy new = -63.5130376052 Ry
|
|
|
|
CASE: energy _new > energy _old
|
|
|
|
new trust radius = 0.0145002407 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 -1.170500241
|
|
O 0.000000000 0.000000000 1.170500241
|
|
|
|
|
|
|
|
Writing output data file o2_nc_mol.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 34.5 secs
|
|
|
|
per-process dynamical memory: 95.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 45.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 2.528E-10 4.145E-03
|
|
|
|
total cpu time spent up to now is 35.7 secs
|
|
|
|
total energy = -63.51519757 Ry
|
|
Harris-Foulkes estimate = -63.51540064 Ry
|
|
estimated scf accuracy < 0.00063752 Ry
|
|
|
|
total magnetization = -0.00 -0.00 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 = 5.31E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.264E-10 1.932E-03
|
|
|
|
total cpu time spent up to now is 36.9 secs
|
|
|
|
total energy = -63.51531147 Ry
|
|
Harris-Foulkes estimate = -63.51528706 Ry
|
|
estimated scf accuracy < 0.00004094 Ry
|
|
|
|
total magnetization = -0.00 -0.00 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): 1.218E-10 1.552E-02
|
|
|
|
total cpu time spent up to now is 38.0 secs
|
|
|
|
total energy = -63.51532334 Ry
|
|
Harris-Foulkes estimate = -63.51531455 Ry
|
|
estimated scf accuracy < 0.00000815 Ry
|
|
|
|
total magnetization = 0.00 0.00 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): 1.551E-10 5.661E-03
|
|
|
|
total cpu time spent up to now is 39.1 secs
|
|
|
|
total energy = -63.51532446 Ry
|
|
Harris-Foulkes estimate = -63.51532460 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
total magnetization = 0.00 0.00 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 = 3.0
|
|
|
|
negative rho (up, down): 1.804E-10 1.265E-03
|
|
|
|
total cpu time spent up to now is 40.2 secs
|
|
|
|
total energy = -63.51532452 Ry
|
|
Harris-Foulkes estimate = -63.51532453 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 0.00 -0.00 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 = 3.0
|
|
|
|
negative rho (up, down): 1.982E-10 9.109E-05
|
|
|
|
total cpu time spent up to now is 41.4 secs
|
|
|
|
total energy = -63.51532463 Ry
|
|
Harris-Foulkes estimate = -63.51532453 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
total magnetization = 0.00 0.00 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 = 3.0
|
|
|
|
negative rho (up, down): 2.113E-10 5.358E-06
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 -0.1171
|
|
charge : 2.945090
|
|
magnetization : -0.000000 -0.000000 0.576448
|
|
magnetization/charge: -0.000000 -0.000000 0.195732
|
|
polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.0000 0.0000 0.1171
|
|
charge : 2.945090
|
|
magnetization : -0.000000 0.000000 0.576448
|
|
magnetization/charge: -0.000000 0.000000 0.195732
|
|
polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 42.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
|
|
|
|
-31.2506 -29.9577 -19.4343 -17.5558 -12.1682 -12.0510 -12.0510 -11.2992
|
|
-10.0631 -10.0631 -5.8286 -5.8286
|
|
|
|
highest occupied level (ev): -5.8286
|
|
|
|
! total energy = -63.51532465 Ry
|
|
Harris-Foulkes estimate = -63.51532464 Ry
|
|
estimated scf accuracy < 7.6E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -86.00946552 Ry
|
|
hartree contribution = 45.30671187 Ry
|
|
xc contribution = -13.60608331 Ry
|
|
ewald contribution = -9.20648769 Ry
|
|
|
|
total magnetization = 0.00 -0.00 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 = 0.00000000 0.00000000 0.00241176
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00241176
|
|
|
|
Total force = 0.003411 Total SCF correction = 0.000029
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -63.5147539846 Ry
|
|
energy new = -63.5153246537 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0007757293 bohr
|
|
new conv_thr = 2.4E-12 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 -1.169724511
|
|
O 0.000000000 0.000000000 1.169724511
|
|
|
|
|
|
|
|
Writing output data file o2_nc_mol.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 43.7 secs
|
|
|
|
per-process dynamical memory: 95.4 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 = 4.40E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.166E-10 1.072E-05
|
|
|
|
total cpu time spent up to now is 45.3 secs
|
|
|
|
total energy = -63.51532653 Ry
|
|
Harris-Foulkes estimate = -63.51532670 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
total magnetization = -0.00 0.00 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
|
|
|
|
negative rho (up, down): 2.144E-10 5.358E-06
|
|
|
|
total cpu time spent up to now is 46.5 secs
|
|
|
|
total energy = -63.51532663 Ry
|
|
Harris-Foulkes estimate = -63.51532661 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 0.00 0.00 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
|
|
|
|
negative rho (up, down): 2.117E-10 5.358E-06
|
|
|
|
total cpu time spent up to now is 47.6 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532663 Ry
|
|
estimated scf accuracy < 6.3E-09 Ry
|
|
|
|
total magnetization = -0.00 0.00 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 = 5.26E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.117E-10 5.358E-06
|
|
|
|
total cpu time spent up to now is 48.7 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532664 Ry
|
|
estimated scf accuracy < 2.0E-10 Ry
|
|
|
|
total magnetization = -0.00 -0.00 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 = 1.66E-12, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.116E-10 5.358E-06
|
|
|
|
total cpu time spent up to now is 49.9 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532664 Ry
|
|
estimated scf accuracy < 1.6E-11 Ry
|
|
|
|
total magnetization = 0.00 0.00 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
|
|
|
|
negative rho (up, down): 2.112E-10 5.358E-06
|
|
|
|
total cpu time spent up to now is 51.0 secs
|
|
|
|
total energy = -63.51532664 Ry
|
|
Harris-Foulkes estimate = -63.51532664 Ry
|
|
estimated scf accuracy < 3.2E-12 Ry
|
|
|
|
total magnetization = -0.00 -0.00 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
|
|
|
|
negative rho (up, down): 2.112E-10 5.358E-06
|
|
|
|
==============================================================================
|
|
atom number 1 relative position : 0.0000 0.0000 -0.1170
|
|
charge : 2.945535
|
|
magnetization : -0.000000 -0.000000 0.576483
|
|
magnetization/charge: -0.000000 -0.000000 0.195714
|
|
polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000
|
|
|
|
==============================================================================
|
|
|
|
==============================================================================
|
|
atom number 2 relative position : 0.0000 0.0000 0.1170
|
|
charge : 2.945535
|
|
magnetization : 0.000000 0.000000 0.576483
|
|
magnetization/charge: 0.000000 0.000000 0.195714
|
|
polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000
|
|
|
|
==============================================================================
|
|
|
|
total cpu time spent up to now is 52.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev):
|
|
|
|
-31.2675 -29.9751 -19.4274 -17.5491 -12.1700 -12.0579 -12.0579 -11.3005
|
|
-10.0701 -10.0701 -5.8225 -5.8225
|
|
|
|
highest occupied level (ev): -5.8225
|
|
|
|
! 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 = -86.04382247 Ry
|
|
hartree contribution = 45.32334894 Ry
|
|
xc contribution = -13.60748516 Ry
|
|
ewald contribution = -9.18736795 Ry
|
|
|
|
total magnetization = 0.00 -0.00 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 = 0.00000000 0.00000000 0.00013882
|
|
atom 2 type 1 force = 0.00000000 0.00000000 -0.00013882
|
|
|
|
Total force = 0.000196 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 0.000000000 0.000000000 -1.169724511
|
|
O 0.000000000 0.000000000 1.169724511
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file o2_nc_mol.save
|
|
|
|
init_run : 1.14s CPU 2.26s WALL ( 1 calls)
|
|
electrons : 35.60s CPU 45.65s WALL ( 4 calls)
|
|
update_pot : 1.50s CPU 1.86s WALL ( 3 calls)
|
|
forces : 1.26s CPU 1.43s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.12s CPU 0.30s WALL ( 1 calls)
|
|
potinit : 0.44s CPU 0.95s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 5.36s CPU 7.67s WALL ( 33 calls)
|
|
sum_band : 12.24s CPU 15.35s WALL ( 33 calls)
|
|
v_of_rho : 12.64s CPU 16.09s WALL ( 36 calls)
|
|
newd : 4.32s CPU 5.40s WALL ( 36 calls)
|
|
mix_rho : 1.55s CPU 1.90s WALL ( 33 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 67 calls)
|
|
cegterg : 5.30s CPU 7.56s WALL ( 33 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 33 calls)
|
|
addusdens : 8.48s CPU 10.11s WALL ( 33 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 4.20s CPU 6.21s WALL ( 114 calls)
|
|
s_psi : 0.14s CPU 0.16s WALL ( 114 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 80 calls)
|
|
cdiaghg : 0.06s CPU 0.11s WALL ( 109 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 4.19s CPU 6.19s WALL ( 114 calls)
|
|
h_psi:calbec : 0.16s CPU 0.27s WALL ( 114 calls)
|
|
vloc_psi : 3.87s CPU 5.77s WALL ( 114 calls)
|
|
add_vuspsi : 0.16s CPU 0.15s WALL ( 114 calls)
|
|
|
|
General routines
|
|
calbec : 0.24s CPU 0.40s WALL ( 163 calls)
|
|
fft : 7.95s CPU 12.13s WALL ( 1706 calls)
|
|
ffts : 0.40s CPU 0.65s WALL ( 276 calls)
|
|
fftw : 3.67s CPU 5.71s WALL ( 5208 calls)
|
|
interpolate : 1.80s CPU 2.58s WALL ( 276 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 5.86s CPU 11.43s WALL ( 7190 calls)
|
|
|
|
PWSCF : 40.61s CPU 52.58s WALL
|
|
|
|
|
|
This run was terminated on: 16:31:57 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|