mirror of https://gitlab.com/QEF/q-e.git
303 lines
12 KiB
Plaintext
303 lines
12 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:21
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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 uspp1-coulomb.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| oxygen PBE exchange-corr |
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| z = 8. zv( 1) = 6. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -31.58351 Ry |
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| index orbital occupation energy |
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| 1 200 2.00 -1.76 |
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| 2 210 4.00 -0.66 |
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| rinner = 0.7000 0.7000 0.7000 |
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| new generation scheme: |
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| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
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| ibeta l epsilon rcut |
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| 1 0 -1.76 1.20 |
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| 2 0 -0.66 1.20 |
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| 3 1 -1.76 1.20 |
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| 4 1 -0.66 1.20 |
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============================================================
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gamma-point specific algorithms are used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 3181 3181 793 135043 135043 16879
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 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 = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 20.000000 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 ox read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/O_US.van
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MD5 check sum: 7e325307d184e51bd80757047dcf04f9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by Vanderbilt code, v. 7.3.2
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Using radial grid of 737 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 8 coefficients, rinner = 0.700 0.700 0.700
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PseudoPot. # 2 for H read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/H.coulomb-ae.UPF
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MD5 check sum: 77822c82c66c143e367914000e4b9459
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1451 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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O 6.00 16.00000 ox( 1.00)
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H 1.00 2.00000 H ( 1.00)
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4 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 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 )
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3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 )
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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: 67522 G-vectors FFT dimensions: ( 64, 64, 64)
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Estimated max dynamical RAM per process > 103.17 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.065614
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starting charge 7.99998, renormalised to 8.00000
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negative rho (up, down): 6.561E-02 0.000E+00
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Starting wfc are 4 randomized atomic wfcs
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total cpu time spent up to now is 1.0 secs
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per-process dynamical memory: 42.4 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 = 2.0
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negative rho (up, down): 6.002E-02 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -34.11645167 Ry
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Harris-Foulkes estimate = -34.52232240 Ry
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estimated scf accuracy < 0.55238556 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 = 6.90E-03, avg # of iterations = 3.0
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negative rho (up, down): 5.161E-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 = -34.22925987 Ry
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Harris-Foulkes estimate = -34.52746502 Ry
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estimated scf accuracy < 0.63710179 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 = 6.90E-03, 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 2.9 secs
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total energy = -34.35967400 Ry
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Harris-Foulkes estimate = -34.36268724 Ry
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estimated scf accuracy < 0.00664156 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 = 8.30E-05, avg # of iterations = 2.0
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negative rho (up, down): 6.003E-02 0.000E+00
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total cpu time spent up to now is 3.5 secs
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total energy = -34.36203858 Ry
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Harris-Foulkes estimate = -34.36247182 Ry
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estimated scf accuracy < 0.00121371 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 = 1.52E-05, avg # of iterations = 1.0
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negative rho (up, down): 6.000E-02 0.000E+00
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total cpu time spent up to now is 4.1 secs
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total energy = -34.36205087 Ry
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Harris-Foulkes estimate = -34.36209384 Ry
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estimated scf accuracy < 0.00012691 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 = 1.59E-06, avg # of iterations = 2.0
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negative rho (up, down): 6.023E-02 0.000E+00
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total cpu time spent up to now is 4.7 secs
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total energy = -34.36206330 Ry
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Harris-Foulkes estimate = -34.36206349 Ry
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estimated scf accuracy < 0.00000126 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 = 1.58E-08, avg # of iterations = 3.0
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negative rho (up, down): 6.021E-02 0.000E+00
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total cpu time spent up to now is 5.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-25.4732 -13.5022 -8.8357 -7.1781
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highest occupied level (ev): -7.1781
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! total energy = -34.36206338 Ry
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Harris-Foulkes estimate = -34.36206373 Ry
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estimated scf accuracy < 0.00000089 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -65.19442528 Ry
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hartree contribution = 34.05257706 Ry
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xc contribution = -8.46886465 Ry
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ewald contribution = 5.24864950 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.09645906 -0.09645906 0.00000000
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atom 2 type 2 force = 0.10483288 -0.00837382 0.00000000
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atom 3 type 2 force = -0.00837382 0.10483288 0.00000000
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Total force = 0.201814 Total SCF correction = 0.000494
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -0.33
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0.00000523 -0.00000613 0.00000000 0.77 -0.90 0.00
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-0.00000613 0.00000523 -0.00000000 -0.90 0.77 -0.00
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0.00000000 -0.00000000 -0.00001714 0.00 -0.00 -2.52
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Writing output data file pwscf.save
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init_run : 0.89s CPU 0.92s WALL ( 1 calls)
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electrons : 4.16s CPU 4.37s WALL ( 1 calls)
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forces : 0.29s CPU 0.31s WALL ( 1 calls)
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stress : 0.62s CPU 0.70s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
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potinit : 0.37s CPU 0.39s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.74s CPU 0.74s WALL ( 7 calls)
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sum_band : 0.78s CPU 0.88s WALL ( 7 calls)
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v_of_rho : 2.35s CPU 2.37s WALL ( 8 calls)
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newd : 0.46s CPU 0.55s WALL ( 8 calls)
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mix_rho : 0.17s CPU 0.17s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.04s WALL ( 15 calls)
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regterg : 0.71s CPU 0.71s WALL ( 7 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 7 calls)
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addusdens : 0.47s CPU 0.56s WALL ( 7 calls)
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Called by *egterg:
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h_psi : 0.68s CPU 0.67s WALL ( 23 calls)
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s_psi : 0.00s CPU 0.01s WALL ( 23 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 15 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 22 calls)
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Called by h_psi:
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h_psi:pot : 0.68s CPU 0.67s WALL ( 23 calls)
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h_psi:calbec : 0.02s CPU 0.02s WALL ( 23 calls)
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vloc_psi : 0.65s CPU 0.64s WALL ( 23 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 23 calls)
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General routines
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calbec : 0.02s CPU 0.03s WALL ( 35 calls)
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fft : 1.28s CPU 1.28s WALL ( 111 calls)
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fftw : 0.69s CPU 0.66s WALL ( 100 calls)
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PWSCF : 6.09s CPU 6.43s WALL
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This run was terminated on: 10:16:27 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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