mirror of https://gitlab.com/QEF/q-e.git
324 lines
12 KiB
Plaintext
324 lines
12 KiB
Plaintext
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Program PWSCF v.4.3.2 starts on 16Sep2011 at 15:23:11
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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.php
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/pool = 2
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EXPERIMENTAL VERSION WITH EXACT EXCHANGE
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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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Waiting for input...
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Reading input from stdin
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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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ATT1.1.1
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ATT1.1.2
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ATT1.1.3
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ATT1.1.4
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ATT1.1.5
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ATT1.1.6
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 1434 1434 357 57654 57654 7179
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Max 1435 1435 360 57659 57659 7184
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Sum 2869 2869 717 115313 115313 14363
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Tot 1435 1435 359
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bravais-lattice index = 1
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3375.0000 (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= 5
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.5000
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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)
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EXX-fraction = 0.00
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celldm(1)= 15.000000 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 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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PseudoPot. # 2 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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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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C 4.00 12.00000 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 H tau( 1) = ( 0.0798803 0.0798803 0.0798803 )
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2 H tau( 2) = ( -0.0798803 -0.0798803 0.0798803 )
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3 H tau( 3) = ( 0.0798803 -0.0798803 -0.0798803 )
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4 H tau( 4) = ( -0.0798803 0.0798803 -0.0798803 )
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5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
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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: 57657 G-vectors FFT dimensions: ( 64, 64, 64)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.27 Mb ( 3590, 5)
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NL pseudopotentials 0.05 Mb ( 3590, 1)
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Each V/rho on FFT grid 2.00 Mb ( 131072)
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Each G-vector array 0.22 Mb ( 28830)
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G-vector shells 0.01 Mb ( 761)
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Largest temporary arrays est. size (Mb) dimensions
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Each subspace H/S matrix 0.00 Mb ( 5, 5)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 5)
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Arrays for rho mixing 16.00 Mb ( 131072, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.002917
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starting charge 7.99987, renormalised to 8.00000
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negative rho (up, down): 0.292E-02 0.000E+00
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 1.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 1.00E-02, avg # of iterations = 3.4
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negative rho (up, down): 0.144E-02 0.000E+00
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Exx not active 0.
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total cpu time spent up to now is 2.6 secs
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total energy = -15.84940715 Ry
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Harris-Foulkes estimate = -16.24267877 Ry
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estimated scf accuracy < 0.68541180 Ry
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iteration # 2 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 8.57E-03, avg # of iterations = 3.8
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negative rho (up, down): 0.683E-03 0.000E+00
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Exx not active 0.
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total cpu time spent up to now is 3.3 secs
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total energy = -15.96822268 Ry
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Harris-Foulkes estimate = -15.98278294 Ry
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estimated scf accuracy < 0.03868161 Ry
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iteration # 3 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 4.84E-04, avg # of iterations = 3.4
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negative rho (up, down): 0.457E-06 0.000E+00
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Exx not active 0.
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total cpu time spent up to now is 4.0 secs
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total energy = -15.96619760 Ry
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Harris-Foulkes estimate = -15.97039274 Ry
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estimated scf accuracy < 0.00879322 Ry
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iteration # 4 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 1.10E-04, avg # of iterations = 3.8
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negative rho (up, down): 0.464E-04 0.000E+00
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Exx not active 0.
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total cpu time spent up to now is 4.9 secs
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total energy = -15.96709290 Ry
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Harris-Foulkes estimate = -15.96884460 Ry
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estimated scf accuracy < 0.00317099 Ry
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iteration # 5 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 3.96E-05, avg # of iterations = 3.8
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negative rho (up, down): 0.307E-05 0.000E+00
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Exx not active 0.
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total cpu time spent up to now is 5.7 secs
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total energy = -15.96776612 Ry
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Harris-Foulkes estimate = -15.96780177 Ry
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estimated scf accuracy < 0.00009060 Ry
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iteration # 6 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 1.13E-06, avg # of iterations = 3.8
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negative rho (up, down): 0.474E-07 0.000E+00
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Exx not active 0.
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total cpu time spent up to now is 6.5 secs
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total energy = -15.96778245 Ry
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Harris-Foulkes estimate = -15.96778334 Ry
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estimated scf accuracy < 0.00000447 Ry
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iteration # 7 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 5.59E-08, avg # of iterations = 3.8
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Exx not active 0.
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total cpu time spent up to now is 7.2 secs
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total energy = -15.96778321 Ry
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Harris-Foulkes estimate = -15.96778334 Ry
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estimated scf accuracy < 0.00000037 Ry
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iteration # 8 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 4.62E-09, avg # of iterations = 3.6
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Exx not active 0.
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total cpu time spent up to now is 8.0 secs
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total energy = -15.96778326 Ry
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Harris-Foulkes estimate = -15.96778326 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 9 ecut= 40.00 Ry beta=0.50
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CG style diagonalization
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ethr = 2.70E-10, avg # of iterations = 3.6
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Exx not active 0.
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total cpu time spent up to now is 8.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 7182 PWs) bands (ev):
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-16.6118 -9.1110 -9.1110 -9.1110 -0.5651
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highest occupied, lowest unoccupied level (ev): -9.1110 -0.5651
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! total energy = -15.96778326 Ry
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Harris-Foulkes estimate = -15.96778326 Ry
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estimated scf accuracy < 4.6E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -35.26101750 Ry
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hartree contribution = 18.41287416 Ry
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xc contribution = -6.14149282 Ry
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ewald contribution = 7.02185290 Ry
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- averaged Fock potential = -0.00000000 Ry
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+ Fock energy = 0.00000000 Ry
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DEXX 0. 1.E-8
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convergence has been achieved in 9 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00003368 0.00003368 0.00003368
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atom 2 type 1 force = -0.00003368 -0.00003368 0.00003368
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atom 3 type 1 force = 0.00003368 -0.00003368 -0.00003368
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atom 4 type 1 force = -0.00003368 0.00003368 -0.00003368
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atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000117 Total SCF correction = 0.000038
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SCF correction compared to forces is large: reduce conv_thr to get better values
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Writing output data file ch4.save
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init_run : 0.41s CPU 1.10s WALL ( 1 calls)
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electrons : 6.04s CPU 6.99s WALL ( 1 calls)
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forces : 0.17s CPU 0.18s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.11s CPU 0.76s WALL ( 1 calls)
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potinit : 0.14s CPU 0.15s WALL ( 1 calls)
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Called by electrons:
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c_bands : 4.06s CPU 4.46s WALL ( 9 calls)
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sum_band : 0.89s CPU 1.02s WALL ( 9 calls)
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v_of_rho : 0.56s CPU 0.60s WALL ( 10 calls)
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mix_rho : 0.36s CPU 0.39s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.04s WALL ( 19 calls)
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rcgdiagg : 3.41s CPU 3.68s WALL ( 9 calls)
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wfcrot : 0.74s CPU 1.51s WALL ( 9 calls)
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Called by *cgdiagg:
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h_psi : 4.03s CPU 4.60s WALL ( 134 calls)
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rdiaghg : 0.00s CPU 0.46s WALL ( 9 calls)
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Called by h_psi:
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add_vuspsi : 0.01s CPU 0.01s WALL ( 134 calls)
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General routines
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calbec : 0.03s CPU 0.20s WALL ( 263 calls)
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fft : 0.87s CPU 0.92s WALL ( 41 calls)
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fftw : 3.72s CPU 4.21s WALL ( 333 calls)
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davcio : 0.01s CPU 0.02s WALL ( 9 calls)
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Parallel routines
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fft_scatter : 1.03s CPU 1.21s WALL ( 374 calls)
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EXX routines
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PWSCF : 6.70s CPU 9.02s WALL
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This run was terminated on: 15:23:20 16Sep2011
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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