mirror of https://gitlab.com/QEF/q-e.git
552 lines
20 KiB
Plaintext
552 lines
20 KiB
Plaintext
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Program PWSCF v.5.1.1 (svn rev. 11242) starts on 28Nov2014 at 17:24: 1
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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 & OpenMP), running on 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from /data/gsclauze/Codes/espresso/SVN/parallel/PW/tests/lda+U_pseudo.in
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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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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 306 148 44 8104 2700 446
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Max 307 149 45 8107 2713 449
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Sum 1225 593 177 32423 10827 1791
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bravais-lattice index = 1
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lattice parameter (alat) = 7.8500 a.u.
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unit-cell volume = 483.7366 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 44.00
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number of Kohn-Sham states= 26
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 250.0000 Ry
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convergence threshold = 1.0E-09
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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 = LDA ( 1 1 0 0 0 0)
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celldm(1)= 7.850000 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 Au read from file:
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/data/gsclauze/Codes/espresso/SVN/parallel/pseudo/Au.pz-rrkjus_aewfc.UPF
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MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
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Pseudo is Ultrasoft, Zval = 11.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Using radial grid of 1279 points, 3 beta functions with:
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l(1) = 1
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l(2) = 2
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l(3) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Au 11.00 196.96600 Au( 1.00)
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Au 2 4.4000 0.0000 0.0000 0.0000
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8 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 Au tau( 1) = ( 0.0400000 0.0000000 0.0000000 )
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2 Au tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
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3 Au tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
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4 Au tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.5000000
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k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.2500000
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k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000
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k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.2500000
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k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.5000000
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Dense grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40)
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Smooth grid: 10827 G-vectors FFT dimensions: ( 27, 27, 27)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.13 Mb ( 339, 26)
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Atomic Hubbard wavefuncts 0.10 Mb ( 339, 20)
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NL pseudopotentials 0.27 Mb ( 339, 52)
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Each V/rho on FFT grid 0.24 Mb ( 16000)
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Each G-vector array 0.06 Mb ( 8106)
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G-vector shells 0.00 Mb ( 325)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.54 Mb ( 339, 104)
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Each subspace H/S matrix 0.17 Mb ( 104, 104)
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Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 26)
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Arrays for rho mixing 1.95 Mb ( 16000, 8)
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Initial potential from superposition of free atoms
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starting charge 43.99968, renormalised to 44.00000
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 4.40000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 10.00000
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atom 2 Tr[ns(na)] = 10.00000
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atom 3 Tr[ns(na)] = 10.00000
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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atom 4 Tr[ns(na)] = 10.00000
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eigenvalues:
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1.000 1.000 1.000 1.000 1.000
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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N of occupied +U levels = 40.000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfc are 36 randomized atomic wfcs
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 10.5 Mb
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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 = 2.5
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 4.40000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 9.87703
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eigenvalues:
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0.985 0.985 0.986 0.991 0.992
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eigenvectors:
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0.000 0.000 0.000 0.750 0.250
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0.178 0.822 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.250 0.750
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0.822 0.178 0.000 0.000 0.000
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occupations:
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0.991 -0.000 -0.000 -0.000 0.000
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-0.000 0.985 -0.000 0.000 0.000
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-0.000 -0.000 0.986 0.000 0.000
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-0.000 0.000 0.000 0.992 -0.000
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0.000 0.000 0.000 -0.000 0.985
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atom 2 Tr[ns(na)] = 9.87651
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eigenvalues:
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0.985 0.985 0.986 0.992 0.992
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eigenvectors:
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0.000 0.000 0.000 0.750 0.250
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0.162 0.838 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.250 0.750
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0.838 0.162 0.000 0.000 0.000
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occupations:
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0.992 -0.000 -0.000 -0.000 0.000
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-0.000 0.985 -0.000 0.000 0.000
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-0.000 -0.000 0.986 0.000 0.000
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-0.000 0.000 0.000 0.992 -0.000
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0.000 0.000 0.000 -0.000 0.985
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atom 3 Tr[ns(na)] = 9.87486
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eigenvalues:
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0.985 0.985 0.985 0.991 0.992
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eigenvectors:
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0.000 0.000 0.000 0.983 0.017
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.017 0.983
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1.000 0.000 0.000 0.000 0.000
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occupations:
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0.991 -0.000 -0.000 -0.000 0.000
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-0.000 0.985 -0.000 0.000 0.000
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-0.000 -0.000 0.985 0.000 0.000
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-0.000 0.000 0.000 0.992 -0.000
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0.000 0.000 0.000 -0.000 0.985
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atom 4 Tr[ns(na)] = 9.87486
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eigenvalues:
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0.985 0.985 0.985 0.991 0.992
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eigenvectors:
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0.000 0.000 0.000 0.372 0.628
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1.000 0.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.628 0.372
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0.000 1.000 0.000 0.000 0.000
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occupations:
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0.992 -0.000 -0.000 -0.000 0.000
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-0.000 0.985 -0.000 0.000 0.000
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-0.000 -0.000 0.985 0.000 0.000
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-0.000 0.000 0.000 0.991 -0.000
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0.000 0.000 0.000 -0.000 0.985
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N of occupied +U levels = 39.503265
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--- exit write_ns ---
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 2.94E-04, avg # of iterations = 2.2
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total cpu time spent up to now is 1.2 secs
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total energy = -267.23385534 Ry
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Harris-Foulkes estimate = -267.33946046 Ry
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estimated scf accuracy < 0.15353190 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 = 3.49E-04, avg # of iterations = 2.2
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total cpu time spent up to now is 1.6 secs
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total energy = -267.27643494 Ry
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Harris-Foulkes estimate = -267.29500975 Ry
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estimated scf accuracy < 0.03224886 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 = 7.33E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -267.28304630 Ry
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Harris-Foulkes estimate = -267.28307496 Ry
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estimated scf accuracy < 0.00014904 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 = 3.39E-07, avg # of iterations = 4.5
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total cpu time spent up to now is 2.5 secs
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total energy = -267.28306236 Ry
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Harris-Foulkes estimate = -267.28310507 Ry
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estimated scf accuracy < 0.00008927 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 = 2.03E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 2.8 secs
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total energy = -267.28308134 Ry
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Harris-Foulkes estimate = -267.28308354 Ry
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estimated scf accuracy < 0.00000464 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 = 1.05E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 3.2 secs
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total energy = -267.28308243 Ry
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Harris-Foulkes estimate = -267.28308252 Ry
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estimated scf accuracy < 0.00000020 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 = 4.58E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 3.6 secs
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total energy = -267.28308247 Ry
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Harris-Foulkes estimate = -267.28308247 Ry
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estimated scf accuracy < 3.3E-09 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 = 7.51E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 4.0 secs
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End of self-consistent calculation
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 4.40000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 9.91478
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eigenvalues:
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0.989 0.989 0.990 0.994 0.995
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eigenvectors:
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0.000 0.000 0.000 0.750 0.250
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0.174 0.826 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.250 0.750
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0.826 0.174 0.000 0.000 0.000
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occupations:
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0.994 -0.000 -0.000 -0.000 0.000
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-0.000 0.989 -0.000 0.000 0.000
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-0.000 -0.000 0.990 0.000 0.000
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-0.000 0.000 0.000 0.995 -0.000
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0.000 0.000 0.000 -0.000 0.989
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atom 2 Tr[ns(na)] = 9.91460
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eigenvalues:
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0.989 0.989 0.990 0.994 0.995
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eigenvectors:
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0.000 0.000 0.000 0.750 0.250
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0.167 0.833 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.250 0.750
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0.833 0.167 0.000 0.000 0.000
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occupations:
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0.995 -0.000 -0.000 -0.000 0.000
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-0.000 0.989 -0.000 0.000 0.000
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-0.000 -0.000 0.990 0.000 0.000
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-0.000 0.000 0.000 0.995 -0.000
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0.000 0.000 0.000 -0.000 0.989
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atom 3 Tr[ns(na)] = 9.91401
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eigenvalues:
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0.989 0.989 0.990 0.994 0.995
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eigenvectors:
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0.000 0.000 0.000 0.980 0.020
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.020 0.980
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1.000 0.000 0.000 0.000 0.000
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occupations:
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0.994 -0.000 -0.000 -0.000 0.000
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-0.000 0.989 -0.000 0.000 0.000
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-0.000 -0.000 0.990 0.000 0.000
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-0.000 0.000 0.000 0.995 -0.000
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0.000 0.000 0.000 -0.000 0.989
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atom 4 Tr[ns(na)] = 9.91401
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eigenvalues:
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0.989 0.989 0.990 0.994 0.995
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eigenvectors:
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0.000 0.000 0.000 0.382 0.618
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1.000 0.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.618 0.382
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0.000 1.000 0.000 0.000 0.000
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occupations:
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0.994 -0.000 -0.000 -0.000 0.000
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-0.000 0.989 -0.000 0.000 0.000
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-0.000 -0.000 0.990 0.000 0.000
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-0.000 0.000 0.000 0.994 -0.000
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0.000 0.000 0.000 -0.000 0.989
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N of occupied +U levels = 39.657408
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--- exit write_ns ---
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k = 0.1250 0.1250 0.1250 ( 1334 PWs) bands (ev):
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5.3113 5.3612 5.3729 5.4771 5.7515 5.8218 5.8680 7.8516
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8.1447 8.2009 9.5346 9.6281 10.1214 10.2672 10.2829 10.4822
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10.5450 10.6341 11.2060 11.2160 11.2270 15.3876 15.4825 15.5868
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20.7807 20.8160
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k = 0.1250 0.1250 0.3750 ( 1344 PWs) bands (ev):
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6.0455 6.1146 6.1905 6.2516 6.4852 6.6990 6.8138 7.3890
|
|
8.1560 8.3397 8.4652 8.6948 8.9847 9.5184 9.6945 9.8648
|
|
9.8866 10.1846 10.8288 11.0850 11.1181 12.0071 17.3552 17.4256
|
|
19.4677 19.5732
|
|
|
|
k = 0.1250 0.3750 0.3750 ( 1342 PWs) bands (ev):
|
|
|
|
6.0827 6.2981 6.3290 6.3509 7.3023 7.3407 7.3782 7.8688
|
|
7.9484 7.9802 8.3999 8.4938 8.5738 9.0004 9.1917 9.2313
|
|
9.7114 10.5300 10.5346 10.6544 11.5220 13.9271 13.9397 16.1961
|
|
19.0883 21.2128
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 1355 PWs) bands (ev):
|
|
|
|
5.2308 5.4336 5.4614 5.4736 7.5657 7.5950 7.6598 8.0019
|
|
8.0832 8.2411 8.3139 8.3587 9.4554 9.6397 9.7227 10.6161
|
|
10.6521 11.0111 11.0247 11.0674 11.2490 14.5774 14.6488 14.6720
|
|
17.7481 17.8605
|
|
|
|
k = 0.3750-0.1250 0.1250 ( 1344 PWs) bands (ev):
|
|
|
|
6.0296 6.1665 6.1838 6.2007 6.4908 6.7289 6.7448 7.4423
|
|
8.2635 8.3018 8.4842 8.6581 9.0162 9.5191 9.7134 9.7664
|
|
9.8727 10.2106 10.8403 11.0668 11.0831 12.0094 17.3952 17.3954
|
|
19.5232 19.5523
|
|
|
|
k = 0.3750-0.3750 0.1250 ( 1342 PWs) bands (ev):
|
|
|
|
6.0990 6.2585 6.3152 6.4164 7.2150 7.2949 7.4283 7.8037
|
|
7.9234 8.0117 8.3490 8.5072 8.6179 9.1050 9.1782 9.3632
|
|
9.6181 10.4204 10.5519 10.7091 11.5301 13.9011 13.9796 16.2218
|
|
19.1060 21.2244
|
|
|
|
the Fermi energy is 14.0613 ev
|
|
|
|
! total energy = -267.28308247 Ry
|
|
Harris-Foulkes estimate = -267.28308247 Ry
|
|
estimated scf accuracy < 4.1E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 24.61553156 Ry
|
|
hartree contribution = 32.16023956 Ry
|
|
xc contribution = -41.73654240 Ry
|
|
ewald contribution = -282.37541522 Ry
|
|
Hubbard energy = 0.05488150 Ry
|
|
smearing contrib. (-TS) = -0.00177747 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02862845 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00685639 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.01774242 0.00000000 0.00000000
|
|
atom 4 type 1 force = 0.01774242 0.00000000 0.00000000
|
|
|
|
Total force = 0.038681 Total SCF correction = 0.000018
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -75.50
|
|
-0.00051475 0.00000000 0.00000000 -75.72 0.00 0.00
|
|
0.00000000 -0.00051252 0.00000000 0.00 -75.39 0.00
|
|
0.00000000 0.00000000 -0.00051252 0.00 0.00 -75.39
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.41s CPU 0.42s WALL ( 1 calls)
|
|
electrons : 3.34s CPU 3.38s WALL ( 1 calls)
|
|
forces : 0.13s CPU 0.13s WALL ( 1 calls)
|
|
stress : 0.61s CPU 0.61s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.12s CPU 0.12s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.19s CPU 2.22s WALL ( 9 calls)
|
|
sum_band : 0.71s CPU 0.71s WALL ( 9 calls)
|
|
v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
|
|
newd : 0.44s CPU 0.44s WALL ( 9 calls)
|
|
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.03s WALL ( 192 calls)
|
|
cegterg : 2.09s CPU 2.12s WALL ( 54 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.55s CPU 1.57s WALL ( 188 calls)
|
|
s_psi : 0.09s CPU 0.10s WALL ( 254 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 128 calls)
|
|
cdiaghg : 0.30s CPU 0.30s WALL ( 176 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.07s CPU 0.07s WALL ( 188 calls)
|
|
vhpsi : 0.08s CPU 0.08s WALL ( 188 calls)
|
|
|
|
General routines
|
|
calbec : 0.30s CPU 0.30s WALL ( 1540 calls)
|
|
fft : 0.06s CPU 0.06s WALL ( 86 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
fftw : 1.36s CPU 1.38s WALL ( 9204 calls)
|
|
interpolate : 0.02s CPU 0.02s WALL ( 18 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.32s CPU 0.33s WALL ( 9308 calls)
|
|
Hubbard U routines
|
|
new_ns : 0.02s CPU 0.02s WALL ( 9 calls)
|
|
vhpsi : 0.08s CPU 0.08s WALL ( 188 calls)
|
|
force_hub : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
stres_hub : 0.24s CPU 0.24s WALL ( 1 calls)
|
|
|
|
PWSCF : 4.67s CPU 4.74s WALL
|
|
|
|
|
|
This run was terminated on: 17:24: 6 28Nov2014
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|