mirror of https://gitlab.com/QEF/q-e.git
230 lines
8.5 KiB
Plaintext
230 lines
8.5 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:48
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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 scf-ncpp.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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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 163 163 55 1459 1459 283
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (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 = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 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 = PZ ( 1 1 0 0 0 0)
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celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.bhs
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MD5 check sum: a27a73b327aba9ec6bb45d294069e23f
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Pseudo is Norm-conserving, Zval = 4.0
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From published tables, or generated by old fitcar code (analytical format)
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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(note: 24 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 2
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
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Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.08 MB
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Initial potential from superposition of free atoms
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starting charge 7.99900, renormalised to 8.00000
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Starting wfc are 18 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 1.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 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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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 = 7.96E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.83637767 Ry
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Harris-Foulkes estimate = -15.85758351 Ry
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estimated scf accuracy < 0.06475710 Ry
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iteration # 2 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.09E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.83927443 Ry
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Harris-Foulkes estimate = -15.83963130 Ry
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estimated scf accuracy < 0.00242740 Ry
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iteration # 3 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.03E-05, avg # of iterations = 2.5
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total cpu time spent up to now is 0.1 secs
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total energy = -15.83975392 Ry
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Harris-Foulkes estimate = -15.83977528 Ry
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estimated scf accuracy < 0.00006147 Ry
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iteration # 4 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.68E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.83976471 Ry
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Harris-Foulkes estimate = -15.83976620 Ry
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estimated scf accuracy < 0.00000391 Ry
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iteration # 5 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.89E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
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-4.9627 2.3059 5.4686 5.4686
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k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
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-3.0107 -0.1465 2.6235 3.9834
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highest occupied level (ev): 5.4686
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! total energy = -15.83976536 Ry
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Harris-Foulkes estimate = -15.83976538 Ry
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estimated scf accuracy < 0.00000004 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.78714168 Ry
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hartree contribution = 1.08788645 Ry
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xc contribution = -4.81503490 Ry
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ewald contribution = -16.89975858 Ry
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convergence has been achieved in 5 iterations
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -54.09
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-0.00036772 -0.00000000 0.00000000 -54.09 -0.00 0.00
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-0.00000000 -0.00036772 -0.00000000 -0.00 -54.09 -0.00
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0.00000000 -0.00000000 -0.00036772 0.00 -0.00 -54.09
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Writing output data file pwscf.save
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init_run : 0.04s CPU 0.04s WALL ( 1 calls)
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electrons : 0.02s CPU 0.02s WALL ( 1 calls)
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stress : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.02s CPU 0.01s WALL ( 6 calls)
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sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
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cegterg : 0.02s CPU 0.01s WALL ( 12 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.02s CPU 0.01s WALL ( 36 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
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Called by h_psi:
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h_psi:pot : 0.02s CPU 0.01s WALL ( 36 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 36 calls)
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vloc_psi : 0.01s CPU 0.01s WALL ( 36 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 38 calls)
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fft : 0.00s CPU 0.00s WALL ( 28 calls)
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fftw : 0.02s CPU 0.01s WALL ( 360 calls)
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PWSCF : 0.16s CPU 0.17s WALL
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This run was terminated on: 10:15:49 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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