mirror of https://gitlab.com/QEF/q-e.git
529 lines
19 KiB
Plaintext
529 lines
19 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16: 3
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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 uspp-hyb-g.in
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Warning: card &IONS ignored
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Warning: card / ignored
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = HSE ( 1 4 12 4 0 0)
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EXX-fraction = 0.25
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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gamma-point specific algorithms are used
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EXX: grid of k+q points same as grid of k-points
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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 1137 1137 293 29039 29039 3743
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 10.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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cutoff for Fock operator = 100.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = HSE ( 1 4 12 4 0 0)
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EXX-fraction = 0.25
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celldm(1)= 12.000000 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 C read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: 00fb224312de0c5b6853bd333518df6f
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Pseudo is Ultrasoft, 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 627 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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PseudoPot. # 2 for O read from file:
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/home/giannozz/trunk/espresso/test-suite/..//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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C 4.00 16.00000 C ( 1.00)
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O 6.00 16.00000 O ( 1.00)
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6 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0512746 0.0512746 0.0512746 )
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2 O tau( 2) = ( -0.0512746 -0.0512746 -0.0512746 )
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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 = 2.0000000
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Dense grid: 14520 G-vectors FFT dimensions: ( 40, 40, 40)
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Real space treatment of Q(r)
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Estimated max dynamical RAM per process > 44.62 MB
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Initializing real-space augmentation for DENSE grid
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.054074
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starting charge 9.99995, renormalised to 10.00000
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negative rho (up, down): 5.407E-02 0.000E+00
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 11.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.0
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negative rho (up, down): 6.976E-02 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -43.13119549 Ry
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Harris-Foulkes estimate = -43.23769526 Ry
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estimated scf accuracy < 0.17491573 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.75E-03, avg # of iterations = 2.0
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negative rho (up, down): 6.203E-02 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = -43.12950665 Ry
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Harris-Foulkes estimate = -43.22385705 Ry
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estimated scf accuracy < 0.19381667 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.75E-03, avg # of iterations = 2.0
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negative rho (up, down): 6.141E-02 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -43.17818417 Ry
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Harris-Foulkes estimate = -43.18883265 Ry
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estimated scf accuracy < 0.02868813 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.87E-04, avg # of iterations = 1.0
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negative rho (up, down): 6.140E-02 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -43.18242514 Ry
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Harris-Foulkes estimate = -43.18249213 Ry
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estimated scf accuracy < 0.00024071 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.41E-06, avg # of iterations = 3.0
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negative rho (up, down): 6.147E-02 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -43.18256560 Ry
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Harris-Foulkes estimate = -43.18257318 Ry
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estimated scf accuracy < 0.00001514 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.51E-07, avg # of iterations = 2.0
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negative rho (up, down): 6.143E-02 0.000E+00
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total cpu time spent up to now is 1.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1872 PWs) bands (ev):
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-28.9358 -13.3509 -11.2006 -11.2006 -8.3412 -1.3785 -1.3785 -1.0132
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highest occupied, lowest unoccupied level (ev): -8.3412 -1.3785
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! total energy = -43.18257056 Ry
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Harris-Foulkes estimate = -43.18257045 Ry
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estimated scf accuracy < 0.00000039 Ry
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convergence has been achieved in 6 iterations
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Initializing real-space augmentation for EXX grid
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EXX grid -> DENSE grid
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ACE energy -4.06210610
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negative rho (up, down): 6.143E-02 0.000E+00
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 1.8 secs
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per-process dynamical memory: 22.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.51E-07, avg # of iterations = 4.0
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negative rho (up, down): 7.371E-02 0.000E+00
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total cpu time spent up to now is 2.0 secs
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total energy = -43.51786724 Ry
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Harris-Foulkes estimate = -43.55229058 Ry
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estimated scf accuracy < 0.04301012 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.30E-04, avg # of iterations = 3.0
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negative rho (up, down): 6.821E-02 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -43.13414973 Ry
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Harris-Foulkes estimate = -43.21340873 Ry
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estimated scf accuracy < 0.23654851 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.30E-04, avg # of iterations = 2.0
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negative rho (up, down): 6.663E-02 0.000E+00
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total cpu time spent up to now is 2.4 secs
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total energy = -43.15729261 Ry
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Harris-Foulkes estimate = -43.15923650 Ry
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estimated scf accuracy < 0.01336611 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.34E-04, avg # of iterations = 1.0
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negative rho (up, down): 6.310E-02 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -43.15451868 Ry
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Harris-Foulkes estimate = -43.15748882 Ry
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estimated scf accuracy < 0.00715439 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.15E-05, avg # of iterations = 1.0
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negative rho (up, down): 6.268E-02 0.000E+00
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total cpu time spent up to now is 2.8 secs
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total energy = -43.15556399 Ry
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Harris-Foulkes estimate = -43.15559995 Ry
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estimated scf accuracy < 0.00008426 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.43E-07, avg # of iterations = 2.0
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negative rho (up, down): 6.238E-02 0.000E+00
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total cpu time spent up to now is 3.0 secs
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total energy = -43.15559090 Ry
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Harris-Foulkes estimate = -43.15560049 Ry
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estimated scf accuracy < 0.00000522 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.22E-08, avg # of iterations = 2.0
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negative rho (up, down): 6.230E-02 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -43.15559368 Ry
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Harris-Foulkes estimate = -43.15559601 Ry
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estimated scf accuracy < 0.00000133 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.33E-08, avg # of iterations = 2.0
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negative rho (up, down): 6.230E-02 0.000E+00
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total cpu time spent up to now is 3.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1872 PWs) bands (ev):
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-31.9239 -15.1302 -12.4280 -12.4280 -9.5689 -0.8127 -0.5495 -0.5495
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highest occupied, lowest unoccupied level (ev): -9.5689 -0.8127
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! total energy = -43.15559586 Ry
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Harris-Foulkes estimate = -43.15559596 Ry
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estimated scf accuracy < 9.0E-09 Ry
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convergence has been achieved in 8 iterations
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ACE energy -4.07267230
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total energy = -43.15576936 Ry
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Harris-Foulkes estimate = -43.15576947 Ry
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est. exchange err (dexx) = 0.00017351 Ry
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- averaged Fock potential = 4.06721570 Ry
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+ Fock energy = -2.03633615 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 3.6 secs
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per-process dynamical memory: 16.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.33E-08, avg # of iterations = 3.0
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negative rho (up, down): 6.242E-02 0.000E+00
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total cpu time spent up to now is 3.8 secs
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total energy = -43.15578202 Ry
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Harris-Foulkes estimate = -43.15579363 Ry
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estimated scf accuracy < 0.00001906 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.91E-07, avg # of iterations = 2.0
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negative rho (up, down): 6.237E-02 0.000E+00
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total cpu time spent up to now is 4.0 secs
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total energy = -43.15578947 Ry
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Harris-Foulkes estimate = -43.15580514 Ry
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estimated scf accuracy < 0.00003108 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.91E-07, avg # of iterations = 2.0
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negative rho (up, down): 6.240E-02 0.000E+00
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total cpu time spent up to now is 4.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1872 PWs) bands (ev):
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-31.9280 -15.1291 -12.4267 -12.4267 -9.5804 -0.8121 -0.5410 -0.5410
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highest occupied, lowest unoccupied level (ev): -9.5804 -0.8121
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! total energy = -43.15579750 Ry
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Harris-Foulkes estimate = -43.15579709 Ry
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estimated scf accuracy < 0.00000020 Ry
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convergence has been achieved in 3 iterations
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ACE energy -4.07391030
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total energy = -43.15580017 Ry
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Harris-Foulkes estimate = -43.15579977 Ry
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est. exchange err (dexx) = 0.00000267 Ry
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- averaged Fock potential = 4.07328863 Ry
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+ Fock energy = -2.03695515 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 4.3 secs
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per-process dynamical memory: 16.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.91E-07, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.31E-09, avg # of iterations = 2.0
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negative rho (up, down): 6.239E-02 0.000E+00
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total cpu time spent up to now is 4.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1872 PWs) bands (ev):
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-31.9238 -15.1251 -12.4235 -12.4235 -9.5820 -0.8122 -0.5388 -0.5388
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highest occupied, lowest unoccupied level (ev): -9.5820 -0.8122
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! total energy = -43.15580225 Ry
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Harris-Foulkes estimate = -43.15580260 Ry
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estimated scf accuracy < 0.00000014 Ry
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convergence has been achieved in 1 iterations
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ACE energy -4.07385587
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!! total energy = -43.15580231 Ry
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Harris-Foulkes estimate = -43.15580267 Ry
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est. exchange err (dexx) = 0.00000006 Ry
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- averaged Fock potential = 4.07388302 Ry
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+ Fock energy = -2.03692793 Ry
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EXX self-consistency reached
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.14993945 0.14993945 0.14993945
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atom 2 type 2 force = -0.14993945 -0.14993945 -0.14993945
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Total force = 0.367275 Total SCF correction = 0.000541
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Writing output data file pwscf.save
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init_run : 0.65s CPU 0.67s WALL ( 1 calls)
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electrons : 3.08s CPU 3.18s WALL ( 4 calls)
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forces : 0.04s CPU 0.04s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.08s CPU 0.08s WALL ( 1 calls)
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realus : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.71s CPU 0.72s WALL ( 19 calls)
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sum_band : 0.19s CPU 0.20s WALL ( 19 calls)
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v_of_rho : 2.29s CPU 2.30s WALL ( 20 calls)
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newd : 0.00s CPU 0.00s WALL ( 19 calls)
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mix_rho : 0.07s CPU 0.07s WALL ( 19 calls)
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Called by c_bands:
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init_us_2 : 0.06s CPU 0.05s WALL ( 75 calls)
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regterg : 0.69s CPU 0.70s WALL ( 19 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 19 calls)
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addusdens : 0.00s CPU 0.01s WALL ( 19 calls)
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Called by *egterg:
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h_psi : 0.58s CPU 0.57s WALL ( 63 calls)
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s_psi : 0.01s CPU 0.02s WALL ( 63 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 43 calls)
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rdiaghg : 0.00s CPU 0.01s WALL ( 58 calls)
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Called by h_psi:
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h_psi:pot : 0.56s CPU 0.55s WALL ( 63 calls)
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h_psi:calbec : 0.03s CPU 0.03s WALL ( 63 calls)
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vloc_psi : 0.50s CPU 0.50s WALL ( 63 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 63 calls)
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General routines
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calbec : 0.06s CPU 0.07s WALL ( 148 calls)
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fft : 0.37s CPU 0.39s WALL ( 217 calls)
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fftw : 0.54s CPU 0.53s WALL ( 506 calls)
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fftc : 0.34s CPU 0.38s WALL ( 192 calls)
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fftcw : 0.07s CPU 0.07s WALL ( 64 calls)
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EXX routines
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exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
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exxinit : 0.74s CPU 0.80s WALL ( 4 calls)
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vexx : 0.70s CPU 0.75s WALL ( 4 calls)
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matcalc : 0.01s CPU 0.02s WALL ( 58 calls)
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aceupdate : 0.00s CPU 0.00s WALL ( 4 calls)
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vexxace : 0.02s CPU 0.03s WALL ( 47 calls)
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aceinit : 0.70s CPU 0.75s WALL ( 4 calls)
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EXX+US routines
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becxx : 0.00s CPU 0.00s WALL ( 4 calls)
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addusxx : 0.08s CPU 0.07s WALL ( 192 calls)
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newdxx : 0.06s CPU 0.05s WALL ( 192 calls)
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nlxx_pot : 0.02s CPU 0.03s WALL ( 32 calls)
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PWSCF : 4.82s CPU 4.99s WALL
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This run was terminated on: 10:16: 8 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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