mirror of https://gitlab.com/QEF/q-e.git
241 lines
8.9 KiB
Plaintext
241 lines
8.9 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:47
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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-gamma.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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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 163 163 37 1459 1459 169
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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 = SLA PZ NOGX NOGC ( 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.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, 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 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= 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: 730 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.68 MB
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.0 secs
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per-process dynamical memory: 0.7 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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total cpu time spent up to now is 0.0 secs
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total energy = -14.50047361 Ry
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Harris-Foulkes estimate = -14.62968981 Ry
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estimated scf accuracy < 0.33414221 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 = 4.18E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.51762131 Ry
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Harris-Foulkes estimate = -14.51962673 Ry
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estimated scf accuracy < 0.01049993 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 = 1.31E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.51874543 Ry
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Harris-Foulkes estimate = -14.51870856 Ry
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estimated scf accuracy < 0.00024378 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 = 3.05E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.51875743 Ry
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Harris-Foulkes estimate = -14.51875748 Ry
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estimated scf accuracy < 0.00000160 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 = 2.00E-08, avg # of iterations = 4.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.51876006 Ry
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Harris-Foulkes estimate = -14.51876030 Ry
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estimated scf accuracy < 0.00000258 Ry
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iteration # 6 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.00E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.51875956 Ry
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Harris-Foulkes estimate = -14.51876008 Ry
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estimated scf accuracy < 0.00000184 Ry
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iteration # 7 ecut= 12.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.00E-08, avg # of iterations = 3.0
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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 = 0.0000 0.0000 0.0000 ( 85 PWs) bands (ev):
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-4.9982 7.2913 7.2913 7.2914
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highest occupied level (ev): 7.2914
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! total energy = -14.51875980 Ry
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Harris-Foulkes estimate = -14.51875982 Ry
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estimated scf accuracy < 0.00000009 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 5.79467920 Ry
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hartree contribution = 1.63735660 Ry
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xc contribution = -5.05103702 Ry
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ewald contribution = -16.89975858 Ry
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convergence has been achieved in 7 iterations
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 415.09
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0.00282169 0.00000000 -0.00000000 415.09 0.00 -0.00
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0.00000000 0.00282169 -0.00000000 0.00 415.09 -0.00
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-0.00000000 -0.00000000 0.00282169 -0.00 -0.00 415.09
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Writing output data file pwscf.save
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init_run : 0.02s CPU 0.03s WALL ( 1 calls)
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electrons : 0.01s CPU 0.01s WALL ( 1 calls)
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stress : 0.01s CPU 0.00s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s 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 : 0.00s CPU 0.01s WALL ( 7 calls)
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sum_band : 0.00s CPU 0.00s WALL ( 7 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls)
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regterg : 0.00s CPU 0.00s WALL ( 7 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.00s CPU 0.00s WALL ( 22 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 14 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
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Called by h_psi:
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h_psi:pot : 0.00s CPU 0.00s WALL ( 22 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 22 calls)
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vloc_psi : 0.00s CPU 0.00s WALL ( 22 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 22 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 23 calls)
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fft : 0.00s CPU 0.00s WALL ( 34 calls)
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fftw : 0.00s CPU 0.00s WALL ( 100 calls)
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PWSCF : 0.13s CPU 0.13s WALL
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This run was terminated on: 10:15:47 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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