mirror of https://gitlab.com/QEF/q-e.git
Updated the example for TDDFPT (Davidson) for the CH4 molecule in vacuum.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12340 c92efa57-630b-4861-b058-cf58834340f0
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Program PWSCF v.5.3.0 (svn rev. 12334M) starts on 22Apr2016 at 19:23:24
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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 8 processors
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R & G space division: proc/nbgrp/npool/nimage = 8
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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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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 396 396 98 16878 16878 2106
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Max 400 400 100 16882 16882 2112
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Sum 3181 3181 793 135043 135043 16879
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Tot 1591 1591 397
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Title:
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TDDFPT CH4 Test (Symmetry Enabled)
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (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= 20
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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-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)= 20.000000 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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../pseudo/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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../pseudo/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) = ( 0.0607371 0.0607371 0.0607371 )
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3 H tau( 3) = ( -0.0607371 -0.0607371 0.0607371 )
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4 H tau( 4) = ( 0.0607371 -0.0607371 -0.0607371 )
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5 H tau( 5) = ( -0.0607371 0.0607371 -0.0607371 )
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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: 67522 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 0.32 Mb ( 1056, 20)
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NL pseudopotentials 0.02 Mb ( 1056, 1)
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Each V/rho on FFT grid 0.50 Mb ( 32768)
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Each G-vector array 0.06 Mb ( 8440)
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G-vector shells 0.01 Mb ( 798)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.64 Mb ( 1056, 80)
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Each subspace H/S matrix 0.01 Mb ( 40, 40)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 20)
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Arrays for rho mixing 4.00 Mb ( 32768, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.018345
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starting charge 7.99987, renormalised to 8.00000
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negative rho (up, down): 1.835E-02 0.000E+00
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Starting wfc are 8 randomized atomic wfcs + 12 random wfc
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 6.2 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 = 8.0
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negative rho (up, down): 5.297E-03 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -15.61274685 Ry
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Harris-Foulkes estimate = -15.99353652 Ry
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estimated scf accuracy < 0.55968947 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 = 7.00E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.711E-03 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -15.73561613 Ry
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Harris-Foulkes estimate = -15.84271657 Ry
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estimated scf accuracy < 0.19846525 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 = 2.48E-03, avg # of iterations = 2.0
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negative rho (up, down): 6.682E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -15.77678626 Ry
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Harris-Foulkes estimate = -15.77874224 Ry
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estimated scf accuracy < 0.00383836 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 = 4.80E-05, avg # of iterations = 6.0
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negative rho (up, down): 7.013E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -15.77759744 Ry
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Harris-Foulkes estimate = -15.77763930 Ry
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estimated scf accuracy < 0.00010563 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 = 1.32E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.312E-08 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -15.77760646 Ry
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Harris-Foulkes estimate = -15.77761058 Ry
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estimated scf accuracy < 0.00001024 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 = 1.28E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-16.8090 -9.2097 -9.2093 -9.2090 -0.5154 0.7759 0.9715 0.9716
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0.9716 1.1229 1.1230 1.8481 1.8481 1.8481 2.2638 2.2638
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2.2638 2.3821 2.4370 2.5382
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highest occupied, lowest unoccupied level (ev): -9.2090 -0.5154
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! total energy = -15.77760730 Ry
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Harris-Foulkes estimate = -15.77760745 Ry
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estimated scf accuracy < 0.00000026 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -40.20871384 Ry
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hartree contribution = 20.79961715 Ry
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xc contribution = -6.06428746 Ry
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ewald contribution = 9.69577685 Ry
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convergence has been achieved in 6 iterations
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Writing output data file CH4.save
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init_run : 0.07s CPU 0.07s WALL ( 1 calls)
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electrons : 0.31s CPU 0.32s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.23s CPU 0.23s WALL ( 6 calls)
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sum_band : 0.03s CPU 0.03s WALL ( 6 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
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regterg : 0.23s CPU 0.23s WALL ( 6 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.17s CPU 0.17s WALL ( 29 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
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rdiaghg : 0.04s CPU 0.04s WALL ( 28 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 29 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 29 calls)
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fft : 0.02s CPU 0.02s WALL ( 27 calls)
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fftw : 0.16s CPU 0.16s WALL ( 462 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 : 0.08s CPU 0.08s WALL ( 489 calls)
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PWSCF : 0.43s CPU 0.45s WALL
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This run was terminated on: 19:23:24 22Apr2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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@ -0,0 +1,19 @@
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Warning: Only a single CPU will be used!
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Program TDDFPT_PP v.5.3.0 (svn rev. 12334M) starts on 22Apr2016 at 19:23:25
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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 8 processors
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R & G space division: proc/nbgrp/npool/nimage = 8
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The spectrum is in file:
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CH4.plot
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Calculation is finished.
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