mirror of https://gitlab.com/QEF/q-e.git
319 lines
12 KiB
Plaintext
319 lines
12 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13217) starts on 3Jan2017 at 15:35:20
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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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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 H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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gamma-point specific algorithms are used
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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 7153 7153 1789 455863 455863 57051
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Title:
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TDDFPT CH4 Test
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bravais-lattice index = 1
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lattice parameter (alat) = 30.0000 a.u.
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unit-cell volume = 27000.0000 (a.u.)^3
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number of atoms/cell = 5
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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-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)= 30.000000 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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./C.pz-vbc.UPF
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MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
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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 269 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for H read from file:
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./H.pz-vbc.UPF
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MD5 check sum: 90becb985b714f09656c73597998d266
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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 131 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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C 4.00 1.00000 C ( 1.00)
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H 1.00 1.00000 H ( 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0404914 0.0404914 0.0404914 )
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3 H tau( 3) = ( -0.0404914 -0.0404914 0.0404914 )
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4 H tau( 4) = ( 0.0404914 -0.0404914 -0.0404914 )
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5 H tau( 5) = ( -0.0404914 0.0404914 -0.0404914 )
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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: 227932 G-vectors FFT dimensions: ( 96, 96, 96)
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Estimated max dynamical RAM per process > 164.66Mb
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.039302
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starting charge 7.99987, renormalised to 8.00000
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negative rho (up, down): 3.930E-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 1.0 secs
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per-process dynamical memory: 118.7 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): 1.153E-02 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -15.61261627 Ry
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Harris-Foulkes estimate = -15.99153253 Ry
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estimated scf accuracy < 0.55731226 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 = 6.97E-03, avg # of iterations = 2.0
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negative rho (up, down): 6.103E-03 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -15.73681308 Ry
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Harris-Foulkes estimate = -15.83963051 Ry
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estimated scf accuracy < 0.18806303 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 = 2.35E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.929E-04 0.000E+00
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total cpu time spent up to now is 3.4 secs
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total energy = -15.77581384 Ry
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Harris-Foulkes estimate = -15.77833421 Ry
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estimated scf accuracy < 0.00499913 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 = 6.25E-05, avg # of iterations = 2.0
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negative rho (up, down): 3.189E-04 0.000E+00
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total cpu time spent up to now is 4.2 secs
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total energy = -15.77711042 Ry
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Harris-Foulkes estimate = -15.77736409 Ry
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estimated scf accuracy < 0.00055354 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 = 6.92E-06, avg # of iterations = 1.0
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negative rho (up, down): 1.260E-05 0.000E+00
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total cpu time spent up to now is 4.9 secs
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total energy = -15.77714188 Ry
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Harris-Foulkes estimate = -15.77714835 Ry
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estimated scf accuracy < 0.00001356 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 = 1.69E-07, avg # of iterations = 3.0
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negative rho (up, down): 8.347E-08 0.000E+00
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total cpu time spent up to now is 5.7 secs
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total energy = -15.77714618 Ry
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Harris-Foulkes estimate = -15.77714970 Ry
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estimated scf accuracy < 0.00000894 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 = 1.12E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.030E-08 0.000E+00
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total cpu time spent up to now is 6.3 secs
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total energy = -15.77714675 Ry
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Harris-Foulkes estimate = -15.77714700 Ry
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estimated scf accuracy < 0.00000068 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 = 8.51E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 6.9 secs
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total energy = -15.77714687 Ry
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Harris-Foulkes estimate = -15.77714688 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.55E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 7.5 secs
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total energy = -15.77714687 Ry
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Harris-Foulkes estimate = -15.77714688 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 10 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.28E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 8.1 secs
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total energy = -15.77714687 Ry
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Harris-Foulkes estimate = -15.77714687 Ry
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estimated scf accuracy < 3.6E-09 Ry
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iteration # 11 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.46E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 8.7 secs
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total energy = -15.77714687 Ry
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Harris-Foulkes estimate = -15.77714687 Ry
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estimated scf accuracy < 4.0E-10 Ry
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iteration # 12 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.97E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 9.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 28526 PWs) bands (ev):
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-16.9088 -9.3076 -9.3076 -9.3076
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highest occupied level (ev): -9.3076
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! total energy = -15.77714687 Ry
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Harris-Foulkes estimate = -15.77714687 Ry
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estimated scf accuracy < 5.8E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -46.10024465 Ry
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hartree contribution = 23.71656347 Ry
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xc contribution = -6.06421408 Ry
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ewald contribution = 12.67074838 Ry
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convergence has been achieved in 12 iterations
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Writing output data file CH4.save
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init_run : 1.90s CPU 0.96s WALL ( 1 calls)
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electrons : 16.50s CPU 8.27s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.62s CPU 0.31s WALL ( 1 calls)
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potinit : 0.65s CPU 0.33s WALL ( 1 calls)
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Called by electrons:
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c_bands : 7.37s CPU 3.69s WALL ( 12 calls)
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sum_band : 3.39s CPU 1.70s WALL ( 12 calls)
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v_of_rho : 3.76s CPU 1.88s WALL ( 13 calls)
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mix_rho : 2.04s CPU 1.03s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.08s CPU 0.04s WALL ( 25 calls)
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regterg : 7.32s CPU 3.66s WALL ( 12 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 7.23s CPU 3.62s WALL ( 35 calls)
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g_psi : 0.02s CPU 0.02s WALL ( 22 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 34 calls)
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Called by h_psi:
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h_psi:pot : 7.18s CPU 3.60s WALL ( 35 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 35 calls)
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vloc_psi : 7.16s CPU 3.58s WALL ( 35 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 35 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 35 calls)
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fft : 4.24s CPU 2.12s WALL ( 51 calls)
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fftw : 7.60s CPU 3.81s WALL ( 168 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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Parallel routines
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fft_scatter : 0.99s CPU 0.51s WALL ( 219 calls)
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PWSCF : 18.58s CPU 9.33s WALL
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This run was terminated on: 15:35:29 3Jan2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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