mirror of https://gitlab.com/QEF/q-e.git
565 lines
22 KiB
Plaintext
565 lines
22 KiB
Plaintext
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Program PWSCF v.7.1 starts on 24Jan2023 at 15: 5:36
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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MPI processes distributed on 1 nodes
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24275 MiB available memory on the printing compute node when the environment starts
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Reading input from ncpp-gamma-restart-1.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) = 4
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= B3LYP
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( 7 12 9 7 0 0 0)
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EXX-fraction = 0.20
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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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R & G space division: proc/nbgrp/npool/nimage = 4
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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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EXX: q-point mesh: 1 1 1
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EXX: grid of k+q points same as grid of k-points
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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 1086 1086 271 39805 39805 4984
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Max 1087 1087 272 39806 39806 4985
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Sum 4345 4345 1087 159221 159221 19939
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.3290 a.u.
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unit-cell volume = 1645.9647 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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cutoff for Fock operator = 320.0000 Ry
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scf 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= B3LYP
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( 7 12 9 7 0 0 0)
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EXX-fraction = 0.20
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celldm(1)= 10.329039 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) = ( 0.999999 0.000000 -0.001183 )
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a(2) = ( 0.000000 1.599049 0.000000 )
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a(3) = ( -0.026738 0.000000 0.934101 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000035 -0.000000 0.028626 )
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b(2) = ( -0.000000 0.625372 -0.000000 )
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b(3) = ( 0.001266 -0.000000 1.070584 )
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PseudoPot. # 1 for N read from file:
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/home/ivan/pseudo/N.blyp-mt.UPF
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MD5 check sum: b1a908916a7dc14cdd8c9b4ab1603e73
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 281 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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/home/ivan/pseudo/H.blyp-hgh.UPF
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MD5 check sum: c576e69559cde411e611be972c763230
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Pseudo is Norm-conserving, Zval = 1.0
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Generated in analytical, separable form
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Using radial grid of 929 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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N 5.00 14.00670 N ( 1.00)
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H 1.00 1.00800 H ( 1.00)
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No symmetry 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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Cartesian axes
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site n. atom positions (alat units)
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1 N tau( 1) = ( -1.0184779 0.2546465 0.0000000 )
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2 H tau( 2) = ( -0.8318661 0.2546465 0.0000000 )
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3 H tau( 3) = ( -1.0806818 0.3773218 0.1261167 )
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4 H tau( 4) = ( -1.0806818 0.0840887 0.0431805 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 N tau( 1) = ( -1.0185131 0.1592486 -0.0012895 )
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2 H tau( 2) = ( -0.8318948 0.1592486 -0.0010532 )
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3 H tau( 3) = ( -1.0771090 0.2359663 0.1336502 )
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4 H tau( 4) = ( -1.0794831 0.0525867 0.0448601 )
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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: 159221 G-vectors FFT dimensions: ( 60, 96, 60)
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Dynamical RAM for wfc: 0.30 MB
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Dynamical RAM for wfc (w. buffer): 0.30 MB
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Dynamical RAM for EXX: 17.30 MB
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Dynamical RAM for str. fact: 1.21 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.08 MB
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Dynamical RAM for qrad: 0.03 MB
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Dynamical RAM for rho,v,vnew: 3.80 MB
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Dynamical RAM for rhoin: 1.27 MB
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Dynamical RAM for rho*nmix: 9.72 MB
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Dynamical RAM for G-vectors: 2.58 MB
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Dynamical RAM for h,s,v(r/c): 0.00 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.61 MB
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Dynamical RAM for hpsi: 0.61 MB
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Dynamical RAM for wfcinit/wfcrot: 1.06 MB
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Estimated static dynamical RAM per process > 31.69 MB
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Estimated max dynamical RAM per process > 42.62 MB
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Estimated total dynamical RAM > 170.48 MB
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EXX: ACE will be initialized later
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Initial potential from superposition of free atoms
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starting charge 8.0000, renormalised to 8.0000
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negative rho (up, down): 2.691E-03 0.000E+00
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Starting wfcs are 7 randomized atomic wfcs
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total cpu time spent up to now is 1.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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56 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24201 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 7.691E-04 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -23.19359719 Ry
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estimated scf accuracy < 0.72301511 Ry
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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66 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24143 MiB available memory on the node where the printing process lives
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------------------
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ethr = 9.04E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.782E-04 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -23.41266487 Ry
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estimated scf accuracy < 0.44745247 Ry
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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67 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24138 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.59E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.858E-04 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -23.47803797 Ry
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estimated scf accuracy < 0.00944009 Ry
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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69 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24132 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.18E-04, avg # of iterations = 3.0
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total cpu time spent up to now is 1.4 secs
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total energy = -23.48165866 Ry
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estimated scf accuracy < 0.01308257 Ry
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iteration # 5 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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70 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24128 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.18E-04, avg # of iterations = 2.0
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negative rho (up, down): 2.199E-07 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -23.48199207 Ry
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estimated scf accuracy < 0.00179013 Ry
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iteration # 6 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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71 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24123 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.24E-05, avg # of iterations = 2.0
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negative rho (up, down): 1.665E-07 0.000E+00
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total cpu time spent up to now is 1.5 secs
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total energy = -23.48215283 Ry
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estimated scf accuracy < 0.00028705 Ry
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iteration # 7 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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73 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24118 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.59E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 1.6 secs
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total energy = -23.48227736 Ry
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estimated scf accuracy < 0.00002401 Ry
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iteration # 8 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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74 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24113 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.00E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = -23.48227649 Ry
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estimated scf accuracy < 0.00001048 Ry
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iteration # 9 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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75 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24108 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.31E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 1.7 secs
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total energy = -23.48227527 Ry
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estimated scf accuracy < 0.00000378 Ry
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iteration # 10 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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76 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24103 MiB available memory on the node where the printing process lives
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------------------
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ethr = 4.72E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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total energy = -23.48227620 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 11 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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76 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24103 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.59E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 19939 PWs) bands (ev):
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-20.0800 -10.5378 -10.5060 -5.1416
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occupation numbers
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1.0000 1.0000 1.0000 1.0000
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highest occupied level (ev): -5.1416
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! total energy = -23.48227618 Ry
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estimated scf accuracy < 1.0E-09 Ry
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convergence has been achieved in 11 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 159221 G-vectors FFT dimensions: ( 60, 96, 60)
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ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 2.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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84 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24107 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.59E-10, avg # of iterations = 10.0
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total cpu time spent up to now is 2.1 secs
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total energy = -23.44862404 Ry
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estimated scf accuracy < 0.00014417 Ry
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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84 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24101 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.80E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 2.1 secs
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total energy = -23.44862619 Ry
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estimated scf accuracy < 0.00000845 Ry
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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84 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24096 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.06E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 2.2 secs
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total energy = -23.44862678 Ry
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estimated scf accuracy < 0.00000069 Ry
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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84 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24090 MiB available memory on the node where the printing process lives
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------------------
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ethr = 8.63E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 2.3 secs
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total energy = -23.44862685 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 5 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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84 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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24085 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.16E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 2.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 19939 PWs) bands (ev):
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-22.2696 -11.8426 -11.8217 -6.3930
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occupation numbers
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1.0000 1.0000 1.0000 1.0000
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highest occupied level (ev): -6.3930
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! total energy = -23.44862686 Ry
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estimated scf accuracy < 2.3E-09 Ry
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convergence has been achieved in 5 iterations
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Using ACE for calculation of exact exchange
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ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
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total energy = -23.44868007 Ry
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Harris-Foulkes estimate = -23.44868007 Ry
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est. exchange err (dexx) = 0.00005321 Ry
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- averaged Fock potential = 2.67880671 Ry
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+ Fock energy (ACE) = -1.34011676 Ry
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EXX: now go back to refine exchange calculation
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Calculation (EXX) stopped after iteration # 2
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Writing all to output data dir ./out/pwscf.save/
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init_run : 1.01s CPU 1.03s WALL ( 1 calls)
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electrons : 1.05s CPU 1.13s WALL ( 2 calls)
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Called by init_run:
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aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls)
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wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 1 calls)
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|
potinit : 0.52s CPU 0.54s WALL ( 1 calls)
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|
hinit0 : 0.44s CPU 0.45s WALL ( 1 calls)
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|
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|
Called by electrons:
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|
c_bands : 0.23s CPU 0.24s WALL ( 16 calls)
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|
sum_band : 0.07s CPU 0.08s WALL ( 16 calls)
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|
v_of_rho : 0.71s CPU 0.76s WALL ( 18 calls)
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|
v_h : 0.03s CPU 0.04s WALL ( 18 calls)
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|
v_xc : 0.68s CPU 0.72s WALL ( 18 calls)
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|
mix_rho : 0.09s CPU 0.10s WALL ( 16 calls)
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|
|
|
Called by c_bands:
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|
init_us_2 : 0.01s CPU 0.01s WALL ( 33 calls)
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|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 33 calls)
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|
cegterg : 0.23s CPU 0.24s WALL ( 16 calls)
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|
|
|
Called by sum_band:
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|
sum_band:wei : 0.00s CPU 0.00s WALL ( 16 calls)
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|
sum_band:loo : 0.04s CPU 0.04s WALL ( 16 calls)
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|
sum_band:buf : 0.00s CPU 0.00s WALL ( 16 calls)
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|
sum_band:ini : 0.00s CPU 0.00s WALL ( 16 calls)
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|
|
|
Called by *egterg:
|
|
cdiaghg : 0.00s CPU 0.00s WALL ( 54 calls)
|
|
cegterg:over : 0.00s CPU 0.01s WALL ( 39 calls)
|
|
cegterg:upda : 0.00s CPU 0.00s WALL ( 39 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 38 calls)
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|
h_psi : 0.21s CPU 0.22s WALL ( 56 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 39 calls)
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|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
vloc_psi : 0.20s CPU 0.21s WALL ( 56 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 86 calls)
|
|
fft : 0.19s CPU 0.22s WALL ( 176 calls)
|
|
ffts : 0.01s CPU 0.02s WALL ( 16 calls)
|
|
fftw : 0.19s CPU 0.20s WALL ( 482 calls)
|
|
fftc : 0.06s CPU 0.07s WALL ( 64 calls)
|
|
fftcw : 0.02s CPU 0.02s WALL ( 24 calls)
|
|
|
|
Parallel routines
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.05s CPU 0.07s WALL ( 2 calls)
|
|
vexx : 0.11s CPU 0.13s WALL ( 2 calls)
|
|
matcalc : 0.00s CPU 0.00s WALL ( 30 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
vexxace : 0.00s CPU 0.00s WALL ( 25 calls)
|
|
aceinit : 0.11s CPU 0.13s WALL ( 2 calls)
|
|
|
|
PWSCF : 2.29s CPU 2.45s WALL
|
|
|
|
|
|
This run was terminated on: 15: 5:38 24Jan2023
|
|
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|
=------------------------------------------------------------------------------=
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|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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