mirror of https://gitlab.com/QEF/q-e.git
300 lines
11 KiB
Plaintext
300 lines
11 KiB
Plaintext
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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 12:43:11
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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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HOST : @host@
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ARCH : x86_64
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CC : cc
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CPP : cpp
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F90 : mpif90
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F77 : gfortran
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DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
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BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
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LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
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FFT LIBS :
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MASS LIBS :
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Parallel version (MPI), running on 1 processors
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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 C.UPF: wavefunction(s) 3d renormalized
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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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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 559 559 163 8801 8801 1459
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (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 = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-10
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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)= 8.237000 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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./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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PseudoPot. # 2 for C read from file:
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./C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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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 461 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 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 1.00)
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24 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
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k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
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Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.07 Mb ( 1113, 4)
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NL pseudopotentials 0.14 Mb ( 1113, 8)
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Each V/rho on FFT grid 0.41 Mb ( 27000)
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Each G-vector array 0.07 Mb ( 8801)
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G-vector shells 0.00 Mb ( 140)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.27 Mb ( 1113, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 3.30 Mb ( 27000, 8)
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Initial potential from superposition of free atoms
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starting charge 7.99947, renormalised to 8.00000
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Starting wfc are 13 randomized atomic wfcs
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total cpu time spent up to now is 0.3 secs
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per-process dynamical memory: 8.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 60.00 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 0.4 secs
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total energy = -19.20611598 Ry
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Harris-Foulkes estimate = -19.51925456 Ry
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estimated scf accuracy < 0.46816999 Ry
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iteration # 2 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.85E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -19.33140500 Ry
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Harris-Foulkes estimate = -19.41760032 Ry
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estimated scf accuracy < 0.16183944 Ry
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iteration # 3 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.02E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -19.36290762 Ry
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Harris-Foulkes estimate = -19.36304741 Ry
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estimated scf accuracy < 0.00095567 Ry
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iteration # 4 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.19E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -19.36305649 Ry
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Harris-Foulkes estimate = -19.36307220 Ry
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estimated scf accuracy < 0.00003278 Ry
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iteration # 5 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.10E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -19.36306433 Ry
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Harris-Foulkes estimate = -19.36306439 Ry
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estimated scf accuracy < 0.00000038 Ry
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iteration # 6 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.73E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -19.36306442 Ry
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Harris-Foulkes estimate = -19.36306442 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 7 ecut= 60.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.48E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
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-5.9722 9.4063 9.4063 9.4063
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k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev):
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-3.8791 3.1948 8.5390 8.5390
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k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev):
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-3.1639 4.3869 6.7390 6.7390
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k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev):
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-1.2164 2.3102 3.6634 7.1810
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the Fermi energy is 9.6354 ev
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! total energy = -19.36306442 Ry
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Harris-Foulkes estimate = -19.36306442 Ry
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estimated scf accuracy < 8.1E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 5.25043090 Ry
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hartree contribution = 2.39227923 Ry
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xc contribution = -6.07868020 Ry
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ewald contribution = -20.92722319 Ry
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smearing contrib. (-TS) = 0.00012885 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -17.44
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-0.00011852 0.00000000 0.00000000 -17.44 0.00 0.00
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0.00000000 -0.00011852 -0.00000000 0.00 -17.44 -0.00
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0.00000000 -0.00000000 -0.00011852 0.00 -0.00 -17.44
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Writing output data file sic.save
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init_run : 0.47s CPU 0.24s WALL ( 1 calls)
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electrons : 1.60s CPU 0.80s WALL ( 1 calls)
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forces : 0.06s CPU 0.03s WALL ( 1 calls)
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stress : 0.11s CPU 0.06s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.20s CPU 0.10s WALL ( 1 calls)
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potinit : 0.02s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.23s CPU 0.61s WALL ( 7 calls)
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sum_band : 0.28s CPU 0.14s WALL ( 7 calls)
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v_of_rho : 0.07s CPU 0.03s WALL ( 8 calls)
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mix_rho : 0.03s CPU 0.02s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.05s CPU 0.03s WALL ( 68 calls)
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cegterg : 1.19s CPU 0.59s WALL ( 28 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.32s CPU 0.66s WALL ( 88 calls)
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g_psi : 0.01s CPU 0.00s WALL ( 56 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 84 calls)
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Called by h_psi:
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add_vuspsi : 0.01s CPU 0.00s WALL ( 88 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 108 calls)
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fft : 0.09s CPU 0.05s WALL ( 36 calls)
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fftw : 1.38s CPU 0.69s WALL ( 864 calls)
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davcio : 0.00s CPU 0.00s WALL ( 4 calls)
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Parallel routines
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fft_scatter : 0.06s CPU 0.03s WALL ( 900 calls)
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PWSCF : 2.32s CPU 1.16s WALL
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This run was terminated on: 12:43:12 21Jun2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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