mirror of https://gitlab.com/QEF/q-e.git
629 lines
25 KiB
Plaintext
629 lines
25 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 23Sep2019 at 12:39:59
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= VDW-DF
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( 1 4 4 0 1 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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file H.pbe-rrkjus.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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 768 512 127 40311 21940 2739
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Max 770 513 130 40318 21949 2746
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Sum 3077 2049 515 161263 87777 10971
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bravais-lattice index = 8
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3953.7707 (a.u.)^3
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number of atoms/cell = 6
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number of atomic types = 2
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number of electrons = 16.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 180.0000 Ry
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convergence threshold = 1.0E-08
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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= VDW-DF
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( 1 4 4 0 1 0 0)
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celldm(1)= 15.000000 celldm(2)= 0.954545 celldm(3)= 1.227273
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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 0.954545 0.000000 )
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a(3) = ( 0.000000 0.000000 1.227273 )
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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 1.047619 0.000000 )
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b(3) = ( 0.000000 0.000000 0.814815 )
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PseudoPot. # 1 for O read from file:
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/benchmarks/pseudo/O.pbe-rrkjus.UPF
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MD5 check sum: fadcf19ee70a498d3030e2e79cf929a4
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for H read from file:
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/benchmarks/pseudo/H.pbe-rrkjus.UPF
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MD5 check sum: 2d52a7f45632fd764c17cc6affed14c8
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Pseudo is Ultrasoft, 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 1061 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 15.99940 O ( 1.00)
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H 1.00 1.00794 H ( 1.00)
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2 Sym. Ops. (no inversion) found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 2) = ( -1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group C_s (m)
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there are 2 classes
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the character table:
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E s
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A' 1.00 1.00
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A'' 1.00 -1.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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s 2
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 O tau( 1) = ( 0.0000000 0.0016540 -0.0072484 )
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2 H tau( 2) = ( 0.0000000 0.0981485 -0.0826521 )
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3 H tau( 3) = ( 0.0000000 0.0490883 0.1065556 )
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4 O tau( 4) = ( 0.0000000 0.1117595 0.3550478 )
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5 H tau( 5) = ( -0.0975766 0.0656956 0.4133167 )
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6 H tau( 6) = ( 0.0975766 0.0656956 0.4133167 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 O tau( 1) = ( 0.0000000 0.0017328 -0.0059061 )
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2 H tau( 2) = ( 0.0000000 0.1028222 -0.0673461 )
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3 H tau( 3) = ( 0.0000000 0.0514258 0.0868231 )
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4 O tau( 4) = ( 0.0000000 0.1170814 0.2892982 )
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5 H tau( 5) = ( -0.0975766 0.0688239 0.3367766 )
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6 H tau( 6) = ( 0.0975766 0.0688239 0.3367766 )
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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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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 80632 G-vectors FFT dimensions: ( 72, 64, 80)
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Smooth grid: 43889 G-vectors FFT dimensions: ( 54, 50, 72)
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Dynamical RAM for wfc: 0.17 MB
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Dynamical RAM for wfc (w. buffer): 0.17 MB
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Dynamical RAM for str. fact: 0.62 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.50 MB
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Dynamical RAM for qrad: 1.47 MB
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Dynamical RAM for rho,v,vnew: 3.03 MB
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Dynamical RAM for rhoin: 1.01 MB
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Dynamical RAM for rho*nmix: 4.92 MB
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Dynamical RAM for G-vectors: 1.24 MB
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Dynamical RAM for h,s,v(r/c): 0.02 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.67 MB
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Dynamical RAM for hpsi: 0.67 MB
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Dynamical RAM for spsi: 0.67 MB
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Dynamical RAM for wfcinit/wfcrot: 0.51 MB
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Dynamical RAM for addusdens: 14.46 MB
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Dynamical RAM for addusforce: 18.31 MB
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Dynamical RAM for addusstress: 15.38 MB
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Estimated static dynamical RAM per process > 17.39 MB
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Estimated max dynamical RAM per process > 35.70 MB
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Estimated total dynamical RAM > 142.79 MB
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Initial potential from superposition of free atoms
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starting charge 15.61518, renormalised to 16.00000
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negative rho (up, down): 2.810E-05 0.000E+00
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Carrying out vdW-DF run using the following parameters:
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Nqs = 20 Npoints = 1024 r_max = 100.000
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q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263
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0.23128650 0.31572767 0.41458969 0.53033537
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0.66584808 0.82450364 1.01025438 1.22772762
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1.48234092 1.78043706 2.12944203 2.53805004
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3.01644009 3.57652955 4.23227104 5.00000000
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-----------------------------------------------
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Non-local corr. energy = 0.27494246 Ry
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-----------------------------------------------
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Starting wfcs are 12 randomized atomic wfcs
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total cpu time spent up to now is 26.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 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): 2.476E-05 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30229411 Ry
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-----------------------------------------------
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total cpu time spent up to now is 26.9 secs
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total energy = -68.61255685 Ry
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Harris-Foulkes estimate = -69.74358395 Ry
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estimated scf accuracy < 1.47053641 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.19E-03, avg # of iterations = 2.0
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negative rho (up, down): 8.259E-05 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.29919547 Ry
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-----------------------------------------------
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total cpu time spent up to now is 27.3 secs
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total energy = -68.82976620 Ry
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Harris-Foulkes estimate = -69.34187945 Ry
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estimated scf accuracy < 0.99498446 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.22E-03, avg # of iterations = 2.0
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negative rho (up, down): 7.154E-04 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30435425 Ry
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-----------------------------------------------
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total cpu time spent up to now is 27.7 secs
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total energy = -69.04870183 Ry
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Harris-Foulkes estimate = -69.06820230 Ry
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estimated scf accuracy < 0.03427255 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.14E-04, avg # of iterations = 2.0
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negative rho (up, down): 6.256E-04 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30390405 Ry
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-----------------------------------------------
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total cpu time spent up to now is 28.1 secs
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total energy = -69.05570611 Ry
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Harris-Foulkes estimate = -69.05607760 Ry
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estimated scf accuracy < 0.00064847 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.05E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.768E-03 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30409047 Ry
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-----------------------------------------------
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total cpu time spent up to now is 28.5 secs
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total energy = -69.05590281 Ry
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Harris-Foulkes estimate = -69.05588163 Ry
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estimated scf accuracy < 0.00003152 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.97E-07, avg # of iterations = 2.0
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negative rho (up, down): 1.877E-03 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30407639 Ry
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-----------------------------------------------
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total cpu time spent up to now is 28.9 secs
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total energy = -69.05590617 Ry
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Harris-Foulkes estimate = -69.05590851 Ry
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estimated scf accuracy < 0.00000286 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.79E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.890E-03 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30407454 Ry
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-----------------------------------------------
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total cpu time spent up to now is 29.3 secs
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total energy = -69.05590651 Ry
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Harris-Foulkes estimate = -69.05590663 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.43E-10, avg # of iterations = 2.0
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negative rho (up, down): 1.893E-03 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30407472 Ry
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-----------------------------------------------
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total cpu time spent up to now is 29.7 secs
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total energy = -69.05590648 Ry
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Harris-Foulkes estimate = -69.05590653 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 9 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.69E-10, avg # of iterations = 2.0
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negative rho (up, down): 1.891E-03 0.000E+00
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-----------------------------------------------
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Non-local corr. energy = 0.30407408 Ry
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-----------------------------------------------
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total cpu time spent up to now is 30.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5486 PWs) bands (ev):
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-25.6440 -24.2672 -13.5672 -12.2977 -9.7600 -8.3490 -7.6830 -6.4199
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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highest occupied level (ev): -6.4199
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! total energy = -69.05590650 Ry
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Harris-Foulkes estimate = -69.05590649 Ry
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estimated scf accuracy < 8.8E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -122.46807785 Ry
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hartree contribution = 64.43497759 Ry
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xc contribution = -17.37527098 Ry
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ewald contribution = 6.35246473 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00095625 -0.00217434
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atom 2 type 2 force = 0.00000000 0.00013616 0.00067786
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atom 3 type 2 force = 0.00000000 -0.00035421 0.00013294
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atom 4 type 1 force = 0.00000000 0.00087773 0.00122786
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atom 5 type 2 force = 0.00001972 -0.00080797 0.00006784
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atom 6 type 2 force = -0.00001972 -0.00080797 0.00006784
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The non-local contrib. to forces
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atom 1 type 1 force = 0.00000000 2.37277510 0.53165394
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atom 2 type 2 force = 0.00000000 -0.15344377 0.12907039
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atom 3 type 2 force = 0.00000000 -0.06954767 -0.18712626
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atom 4 type 1 force = 0.00000000 -1.58418865 1.86394271
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atom 5 type 2 force = 0.16527621 0.07169165 -0.09125198
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atom 6 type 2 force = -0.16527621 0.07169165 -0.09125198
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The ionic contribution to forces
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atom 1 type 1 force = -0.00000000 -4.70114709 -3.35460747
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atom 2 type 2 force = -0.00000000 2.82811782 -2.66092597
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atom 3 type 2 force = 0.00000000 1.08890147 2.53590863
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atom 4 type 1 force = 0.00000000 3.35642550 -0.50250843
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atom 5 type 2 force = -3.10291310 -1.28614885 1.99106662
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atom 6 type 2 force = 3.10291310 -1.28614885 1.99106662
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The local contribution to forces
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atom 1 type 1 force = 0.00000011 2.32987984 2.82104555
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atom 2 type 2 force = 0.00000001 -2.67394764 2.53280069
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atom 3 type 2 force = 0.00000001 -1.01911854 -2.34837722
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atom 4 type 1 force = 0.00000001 -1.77074534 -1.35995075
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atom 5 type 2 force = 2.93765576 1.21423850 -1.89947756
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atom 6 type 2 force = -2.93765576 1.21423851 -1.89947757
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The core correction contribution to forces
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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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atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
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atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
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atom 6 type 2 force = 0.00000000 0.00000000 0.00000000
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The Hubbard contrib. to forces
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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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atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
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atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
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atom 6 type 2 force = 0.00000000 0.00000000 0.00000000
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The SCF correction term to forces
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atom 1 type 1 force = -0.00000013 0.00003751 0.00000265
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atom 2 type 2 force = -0.00000000 -0.00000113 0.00000176
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atom 3 type 2 force = -0.00000001 -0.00000035 -0.00000321
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atom 4 type 1 force = -0.00000005 -0.00002466 0.00001333
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|
atom 5 type 2 force = 0.00000084 -0.00000016 -0.00000022
|
|
atom 6 type 2 force = -0.00000085 -0.00000016 -0.00000022
|
|
|
|
Total force = 0.003140 Total SCF correction = 0.000047
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -1.70
|
|
-0.00001157 0.00000000 0.00000000 -1.70 0.00 0.00
|
|
0.00000000 -0.00001113 -0.00000082 0.00 -1.64 -0.12
|
|
0.00000000 -0.00000082 -0.00001194 0.00 -0.12 -1.76
|
|
|
|
kinetic stress (kbar) 773.91 0.00 0.00
|
|
0.00 795.27 35.09
|
|
0.00 35.09 748.19
|
|
|
|
local stress (kbar) -1260.29 0.00 -0.00
|
|
0.00 -1418.75 -162.43
|
|
-0.00 -162.43 -2492.38
|
|
|
|
nonloc. stress (kbar) 278.32 0.00 0.00
|
|
0.00 280.60 11.20
|
|
0.00 11.20 269.13
|
|
|
|
hartree stress (kbar) 584.70 -0.00 0.00
|
|
-0.00 685.81 102.02
|
|
0.00 102.02 1126.88
|
|
|
|
exc-cor stress (kbar) -207.38 -0.00 0.00
|
|
-0.00 -207.95 -1.03
|
|
0.00 -1.03 -205.76
|
|
|
|
corecor stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
ewald stress (kbar) -173.91 -0.00 0.00
|
|
-0.00 -139.58 15.06
|
|
0.00 15.06 549.84
|
|
|
|
hubbard stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
london stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
DFT-D3 stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 2.95 0.00 -0.00
|
|
0.00 2.97 -0.04
|
|
-0.00 -0.04 2.35
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
|
|
Writing output data file /benchmarks/tempdir/water_vdw.save/
|
|
|
|
init_run : 25.98s CPU 26.03s WALL ( 1 calls)
|
|
electrons : 3.38s CPU 3.72s WALL ( 1 calls)
|
|
forces : 0.20s CPU 0.21s WALL ( 1 calls)
|
|
stress : 0.75s CPU 0.77s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 25.73s CPU 25.78s WALL ( 1 calls)
|
|
hinit0 : 0.20s CPU 0.20s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.20s CPU 0.20s WALL ( 9 calls)
|
|
sum_band : 0.20s CPU 0.21s WALL ( 9 calls)
|
|
v_of_rho : 28.29s CPU 28.50s WALL ( 10 calls)
|
|
v_h : 0.03s CPU 0.04s WALL ( 10 calls)
|
|
v_xc : 28.25s CPU 28.46s WALL ( 10 calls)
|
|
newd : 0.17s CPU 0.19s WALL ( 10 calls)
|
|
mix_rho : 0.05s CPU 0.06s WALL ( 9 calls)
|
|
vdW_kernel : 25.24s CPU 25.25s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 19 calls)
|
|
regterg : 0.19s CPU 0.19s WALL ( 9 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
addusdens : 0.12s CPU 0.12s WALL ( 9 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.17s CPU 0.18s WALL ( 28 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
rdiaghg : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
regterg:over : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
regterg:upda : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
regterg:last : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 28 calls)
|
|
vloc_psi : 0.16s CPU 0.17s WALL ( 28 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 42 calls)
|
|
fft : 1.39s CPU 1.47s WALL ( 659 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 19 calls)
|
|
fftw : 0.16s CPU 0.17s WALL ( 256 calls)
|
|
interpolate : 0.04s CPU 0.04s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.17s CPU 0.17s WALL ( 934 calls)
|
|
fft_scatt_yz : 0.56s CPU 0.61s WALL ( 934 calls)
|
|
|
|
PWSCF : 30.79s CPU 31.25s WALL
|
|
|
|
|
|
This run was terminated on: 12:40:30 23Sep2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|