mirror of https://gitlab.com/QEF/q-e.git
851 lines
37 KiB
Plaintext
851 lines
37 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 5Jun2024 at 10:53:23
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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), running on 8 processors
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MPI processes distributed on 1 nodes
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241087 MiB available memory on the printing compute node when the environment starts
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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) = 4
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K-points division: npool = 4
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R & G space division: proc/nbgrp/npool/nimage = 2
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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 1079 1079 295 31069 31069 4530
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Max 1080 1080 296 31070 31070 4533
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Sum 2159 2159 591 62139 62139 9063
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 14.5533 a.u.
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unit-cell volume = 1819.5281 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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number of electrons = 70.00 (up: 38.00, down: 32.00)
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number of Kohn-Sham states= 42
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.6E-09
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mixing beta = 0.4000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW NOGX NOGC
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( 1 4 0 0 0 0 0)
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celldm(1)= 14.553268 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) = ( 0.445836 0.257404 0.857306 )
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a(2) = ( -0.445836 0.257404 0.857306 )
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a(3) = ( 0.000000 -0.514807 0.857306 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.121488 0.647491 0.388815 )
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b(2) = ( -1.121488 0.647491 0.388815 )
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b(3) = ( 0.000000 -1.294983 0.388815 )
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PseudoPot. # 1 for Cr read from file:
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/home/colonna_n/CODES/q-e-kcw-soc/pseudo/Cr.upf
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MD5 check sum: 9332952f98df5a55106659bd4400fc87
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Pseudo is Norm-conserving + core correction, Zval = 14.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1600 points, 6 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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l(5) = 2
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l(6) = 2
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PseudoPot. # 2 for I read from file:
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/home/colonna_n/CODES/q-e-kcw-soc/pseudo/I.upf
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MD5 check sum: 37b3402d197c10a8a0514fb01996ce4d
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Pseudo is Norm-conserving + core correction, Zval = 7.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1182 points, 6 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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l(5) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Cr 14.00 51.99610 Cr( 1.00)
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I 7.00 126.90447 I ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Cr 0.357
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I 0.100
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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 Cr tau( 1) = ( 0.0000000 0.5148074 0.0008830 )
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2 Cr tau( 2) = ( 0.0000000 0.5148074 0.8564228 )
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3 I tau( 3) = ( -0.1570637 0.7594207 0.6542101 )
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4 I tau( 4) = ( 0.2903732 0.5285219 0.6542101 )
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5 I tau( 5) = ( -0.1333095 0.2564796 0.6542101 )
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6 I tau( 6) = ( 0.1570637 0.2701941 0.2030958 )
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7 I tau( 7) = ( 0.6012994 0.5010929 0.2030958 )
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8 I tau( 8) = ( 0.5791458 0.0009241 0.2030958 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Cr tau( 1) = ( 0.3336767 0.3336767 -0.6663233 )
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2 Cr tau( 2) = ( 0.6663233 0.6663233 -0.3336767 )
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3 I tau( 3) = ( 0.5699400 0.9222300 -0.7290700 )
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4 I tau( 4) = ( 0.9222300 0.2709300 -0.4300600 )
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5 I tau( 5) = ( 0.2709300 0.5699400 -0.0777700 )
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6 I tau( 6) = ( 0.4300600 0.0777700 -0.2709300 )
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7 I tau( 7) = ( 1.0777700 -0.2709300 -0.5699400 )
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8 I tau( 8) = ( 0.7290700 -0.5699400 0.0777700 )
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 -0.6474914 0.1944075), wk = 0.1250000
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k( 3) = ( -0.5607440 0.3237457 0.1944075), wk = 0.1250000
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k( 4) = ( -0.5607440 -0.3237457 0.3888149), wk = 0.1250000
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k( 5) = ( 0.5607440 0.3237457 0.1944075), wk = 0.1250000
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k( 6) = ( 0.5607440 -0.3237457 0.3888149), wk = 0.1250000
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k( 7) = ( 0.0000000 0.6474914 0.3888149), wk = 0.1250000
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k( 8) = ( 0.0000000 0.0000000 0.5832224), wk = 0.1250000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.1250000
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k( 3) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
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k( 5) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.1250000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
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k( 7) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.1250000
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k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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Dense grid: 62139 G-vectors FFT dimensions: ( 60, 60, 60)
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Dynamical RAM for wfc: 2.49 MB
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Dynamical RAM for wfc (w. buffer): 12.45 MB
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Dynamical RAM for str. fact: 0.95 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 8.54 MB
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Dynamical RAM for qrad: 2.03 MB
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Dynamical RAM for rho,v,vnew: 7.79 MB
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Dynamical RAM for rhoin: 2.60 MB
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Dynamical RAM for rho*nmix: 15.17 MB
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Dynamical RAM for G-vectors: 2.01 MB
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Dynamical RAM for h,s,v(r/c): 0.32 MB
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Dynamical RAM for <psi|beta>: 0.09 MB
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Dynamical RAM for psi: 4.98 MB
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Dynamical RAM for hpsi: 4.98 MB
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Dynamical RAM for wfcinit/wfcrot: 5.26 MB
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Estimated static dynamical RAM per process > 42.74 MB
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Estimated max dynamical RAM per process > 68.28 MB
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Estimated total dynamical RAM > 455.24 MB
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Check: negative core charge= -0.000182
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Generating pointlists ...
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new r_m : 0.1459 (alat units) 2.1238 (a.u.) for type 1
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new r_m : 0.1459 (alat units) 2.1238 (a.u.) for type 2
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Cannot read rho : file not found
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Initial potential from superposition of free atoms
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starting charge 69.9974, renormalised to 70.0000
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Starting wfcs are 44 randomized atomic wfcs
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total cpu time spent up to now is 0.5 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.40
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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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136 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240669 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-05, avg # of iterations = 17.1
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total cpu time spent up to now is 3.4 secs
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total energy = -508.72424215 Ry
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estimated scf accuracy < 4.10299543 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 6.18 Bohr mag/cell
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iteration # 2 ecut= 40.00 Ry beta= 0.40
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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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163 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240531 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.86E-03, avg # of iterations = 4.5
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total cpu time spent up to now is 4.9 secs
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total energy = -507.23938396 Ry
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estimated scf accuracy < 21.49771565 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 6.01 Bohr mag/cell
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iteration # 3 ecut= 40.00 Ry beta= 0.40
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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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167 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240511 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.86E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 6.0 secs
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total energy = -510.08977656 Ry
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estimated scf accuracy < 0.93755673 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 6.53 Bohr mag/cell
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iteration # 4 ecut= 40.00 Ry beta= 0.40
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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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170 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240505 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.34E-03, avg # of iterations = 1.2
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total cpu time spent up to now is 7.0 secs
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total energy = -510.14022091 Ry
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estimated scf accuracy < 0.08626959 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 6.76 Bohr mag/cell
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iteration # 5 ecut= 40.00 Ry beta= 0.40
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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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173 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240497 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.23E-04, avg # of iterations = 3.1
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total cpu time spent up to now is 8.1 secs
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total energy = -510.15672831 Ry
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estimated scf accuracy < 0.01662648 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 6.92 Bohr mag/cell
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iteration # 6 ecut= 40.00 Ry beta= 0.40
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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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177 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240462 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.38E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 9.2 secs
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total energy = -510.16068943 Ry
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estimated scf accuracy < 0.00707356 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 6.97 Bohr mag/cell
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iteration # 7 ecut= 40.00 Ry beta= 0.40
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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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180 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240486 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.01E-05, avg # of iterations = 1.1
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total cpu time spent up to now is 10.3 secs
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total energy = -510.16085248 Ry
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estimated scf accuracy < 0.00130939 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 6.98 Bohr mag/cell
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iteration # 8 ecut= 40.00 Ry beta= 0.40
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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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183 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240484 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.87E-06, avg # of iterations = 3.2
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total cpu time spent up to now is 11.5 secs
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total energy = -510.16116841 Ry
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estimated scf accuracy < 0.00071099 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.00 Bohr mag/cell
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iteration # 9 ecut= 40.00 Ry beta= 0.40
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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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185 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240477 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.02E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 12.5 secs
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total energy = -510.16124002 Ry
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estimated scf accuracy < 0.00002323 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.02 Bohr mag/cell
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iteration # 10 ecut= 40.00 Ry beta= 0.40
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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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188 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240442 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.32E-08, avg # of iterations = 3.2
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total cpu time spent up to now is 13.8 secs
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total energy = -510.16125014 Ry
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estimated scf accuracy < 0.00002308 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.03 Bohr mag/cell
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iteration # 11 ecut= 40.00 Ry beta= 0.40
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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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189 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240404 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.30E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 14.8 secs
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total energy = -510.16125044 Ry
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estimated scf accuracy < 0.00000437 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.03 Bohr mag/cell
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iteration # 12 ecut= 40.00 Ry beta= 0.40
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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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190 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240646 MiB available memory on the node where the printing process lives
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------------------
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ethr = 6.24E-09, avg # of iterations = 1.8
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total cpu time spent up to now is 16.0 secs
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total energy = -510.16125100 Ry
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estimated scf accuracy < 0.00000019 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.03 Bohr mag/cell
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iteration # 13 ecut= 40.00 Ry beta= 0.40
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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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190 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240632 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.77E-10, avg # of iterations = 2.9
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total cpu time spent up to now is 17.2 secs
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total energy = -510.16125106 Ry
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estimated scf accuracy < 0.00000001 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.03 Bohr mag/cell
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iteration # 14 ecut= 40.00 Ry beta= 0.40
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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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191 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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240636 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.87E-11, avg # of iterations = 3.1
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total cpu time spent up to now is 18.5 secs
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total energy = -510.16125106 Ry
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estimated scf accuracy < 7.1E-09 Ry
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total magnetization = 6.00 Bohr mag/cell
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absolute magnetization = 7.03 Bohr mag/cell
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iteration # 15 ecut= 40.00 Ry beta= 0.40
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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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192 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
240633 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.02E-11, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.146) charge= 12.3605 magn= 2.8491
|
|
atom 2 (R=0.146) charge= 12.3605 magn= 2.8491
|
|
atom 3 (R=0.146) charge= 4.1050 magn= -0.0479
|
|
atom 4 (R=0.146) charge= 4.1050 magn= -0.0479
|
|
atom 5 (R=0.146) charge= 4.1050 magn= -0.0479
|
|
atom 6 (R=0.146) charge= 4.1050 magn= -0.0479
|
|
atom 7 (R=0.146) charge= 4.1050 magn= -0.0479
|
|
atom 8 (R=0.146) charge= 4.1050 magn= -0.0479
|
|
|
|
total cpu time spent up to now is 19.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 7759 PWs) bands (ev):
|
|
|
|
-70.5808 -70.5738 -42.1328 -42.1255 -42.1086 -42.1086 -42.0989 -42.0989
|
|
-8.4968 -7.5138 -7.3347 -7.3347 -7.2545 -7.2545 -0.0625 -0.0311
|
|
0.8887 0.8887 1.0134 1.0134 1.2570 1.9220 1.9220 1.9667
|
|
2.3165 2.3165 2.6570 3.5612 3.5612 3.9123 4.0869 4.0869
|
|
4.1440 4.3695 4.3695 4.4037 4.6551 4.6551 6.1168 6.1168
|
|
6.4255 6.4255
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000-0.6475 0.1944 ( 7754 PWs) bands (ev):
|
|
|
|
-70.5778 -70.5742 -42.1251 -42.1238 -42.1126 -42.1078 -42.1042 -42.0901
|
|
-8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
|
|
0.6087 1.1535 1.1665 1.4843 1.5478 1.7763 1.9978 2.0644
|
|
2.1469 2.5211 3.1240 3.2236 3.2903 3.5039 3.7138 3.8403
|
|
3.9508 4.1115 4.3926 4.4519 4.6084 4.8625 6.0008 6.1341
|
|
6.2281 6.3199
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k =-0.5607 0.3237 0.1944 ( 7754 PWs) bands (ev):
|
|
|
|
-70.5778 -70.5742 -42.1251 -42.1238 -42.1126 -42.1078 -42.1042 -42.0901
|
|
-8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
|
|
0.6087 1.1535 1.1665 1.4843 1.5478 1.7763 1.9978 2.0644
|
|
2.1469 2.5211 3.1240 3.2236 3.2903 3.5039 3.7138 3.8403
|
|
3.9508 4.1115 4.3926 4.4519 4.6084 4.8625 6.0008 6.1341
|
|
6.2281 6.3199
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k =-0.5607-0.3237 0.3888 ( 7784 PWs) bands (ev):
|
|
|
|
-70.5831 -70.5806 -42.1341 -42.1261 -42.1202 -42.1146 -42.1136 -42.0932
|
|
-7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0216 0.5579
|
|
0.9533 1.0442 1.1175 1.4747 1.6591 1.9229 2.0318 2.1459
|
|
2.2685 2.3679 2.5295 3.0605 3.0753 3.3712 3.6507 3.8542
|
|
3.9559 4.1692 4.3840 4.5091 4.5289 4.7678 5.8742 6.0237
|
|
6.2160 6.2997
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5607 0.3237 0.1944 ( 7754 PWs) bands (ev):
|
|
|
|
-70.5778 -70.5742 -42.1251 -42.1238 -42.1126 -42.1078 -42.1042 -42.0901
|
|
-8.0702 -7.8422 -7.4023 -7.3785 -7.3279 -7.3255 -0.1276 0.4717
|
|
0.6087 1.1535 1.1665 1.4843 1.5478 1.7763 1.9978 2.0644
|
|
2.1469 2.5211 3.1240 3.2236 3.2903 3.5039 3.7138 3.8403
|
|
3.9508 4.1115 4.3926 4.4519 4.6084 4.8625 6.0008 6.1341
|
|
6.2281 6.3199
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5607-0.3237 0.3888 ( 7784 PWs) bands (ev):
|
|
|
|
-70.5831 -70.5806 -42.1341 -42.1261 -42.1202 -42.1146 -42.1136 -42.0932
|
|
-7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0216 0.5579
|
|
0.9533 1.0442 1.1175 1.4747 1.6591 1.9229 2.0318 2.1459
|
|
2.2685 2.3679 2.5295 3.0605 3.0753 3.3712 3.6507 3.8542
|
|
3.9559 4.1692 4.3840 4.5091 4.5289 4.7678 5.8742 6.0237
|
|
6.2160 6.2997
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.6475 0.3888 ( 7784 PWs) bands (ev):
|
|
|
|
-70.5831 -70.5806 -42.1341 -42.1261 -42.1202 -42.1146 -42.1136 -42.0932
|
|
-7.9981 -7.7795 -7.4822 -7.4735 -7.4037 -7.2463 -0.0216 0.5579
|
|
0.9533 1.0442 1.1175 1.4747 1.6591 1.9229 2.0318 2.1459
|
|
2.2685 2.3679 2.5295 3.0605 3.0753 3.3712 3.6507 3.8542
|
|
3.9559 4.1692 4.3840 4.5091 4.5289 4.7678 5.8742 6.0237
|
|
6.2160 6.2997
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.5832 ( 7766 PWs) bands (ev):
|
|
|
|
-70.5792 -70.5761 -42.1329 -42.1125 -42.1125 -42.1059 -42.1059 -42.1026
|
|
-8.3113 -7.7770 -7.3529 -7.3529 -7.2386 -7.2386 -0.1597 0.8907
|
|
1.0775 1.0775 1.0797 1.0797 1.4118 1.8260 1.8260 1.9202
|
|
2.3055 2.3055 2.4316 3.0188 3.3836 3.3836 3.8366 4.0826
|
|
4.0826 4.2458 4.2458 4.4331 4.6287 4.6287 5.8651 5.8651
|
|
6.4520 6.4520
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 7759 PWs) bands (ev):
|
|
|
|
-67.9308 -67.9243 -39.4098 -39.4022 -39.3607 -39.3607 -39.3499 -39.3499
|
|
-8.4661 -7.5268 -7.3432 -7.3432 -7.2624 -7.2624 0.1919 0.2611
|
|
1.0559 1.0559 1.2679 1.2679 1.3610 2.1678 2.5808 2.5808
|
|
2.7153 2.8413 2.8413 3.9385 3.9385 4.4027 4.4356 4.4356
|
|
6.5161 6.5338 6.5396 6.5396 6.8423 6.8423 7.5958 7.5958
|
|
7.7697 7.7697
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000-0.6475 0.1944 ( 7754 PWs) bands (ev):
|
|
|
|
-67.9284 -67.9247 -39.4018 -39.4003 -39.3646 -39.3593 -39.3558 -39.3409
|
|
-8.0471 -7.8363 -7.4123 -7.3893 -7.3353 -7.3315 0.1317 0.6972
|
|
0.7341 1.3296 1.5247 1.8107 1.9021 2.1563 2.4480 2.4621
|
|
2.6027 3.1215 3.2665 3.4420 3.4451 3.8176 3.8811 4.1999
|
|
6.2300 6.3051 6.7927 6.7970 6.8880 7.0118 7.3817 7.6239
|
|
7.7207 7.7269
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k =-0.5607 0.3237 0.1944 ( 7754 PWs) bands (ev):
|
|
|
|
-67.9284 -67.9247 -39.4018 -39.4003 -39.3646 -39.3593 -39.3558 -39.3409
|
|
-8.0471 -7.8363 -7.4123 -7.3893 -7.3353 -7.3315 0.1317 0.6972
|
|
0.7341 1.3296 1.5247 1.8107 1.9021 2.1563 2.4480 2.4621
|
|
2.6027 3.1215 3.2665 3.4420 3.4451 3.8176 3.8811 4.1999
|
|
6.2300 6.3051 6.7927 6.7970 6.8880 7.0118 7.3817 7.6239
|
|
7.7207 7.7269
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k =-0.5607-0.3237 0.3888 ( 7784 PWs) bands (ev):
|
|
|
|
-67.9333 -67.9309 -39.4114 -39.4027 -39.3727 -39.3670 -39.3656 -39.3442
|
|
-7.9738 -7.7726 -7.4922 -7.4842 -7.4121 -7.2513 0.2455 0.8219
|
|
1.1570 1.2871 1.3235 1.7410 2.0957 2.3283 2.4211 2.4420
|
|
2.6930 2.7076 3.1256 3.1900 3.3248 3.7000 3.7551 4.1696
|
|
6.3223 6.3460 6.6831 6.6876 6.8959 7.0143 7.3246 7.5129
|
|
7.6064 7.7114
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5607 0.3237 0.1944 ( 7754 PWs) bands (ev):
|
|
|
|
-67.9284 -67.9247 -39.4018 -39.4003 -39.3646 -39.3593 -39.3558 -39.3409
|
|
-8.0471 -7.8363 -7.4123 -7.3893 -7.3353 -7.3315 0.1317 0.6972
|
|
0.7341 1.3296 1.5247 1.8107 1.9021 2.1563 2.4480 2.4621
|
|
2.6027 3.1215 3.2665 3.4420 3.4451 3.8176 3.8811 4.1999
|
|
6.2300 6.3051 6.7927 6.7970 6.8880 7.0118 7.3817 7.6239
|
|
7.7207 7.7269
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5607-0.3237 0.3888 ( 7784 PWs) bands (ev):
|
|
|
|
-67.9333 -67.9309 -39.4114 -39.4027 -39.3727 -39.3670 -39.3656 -39.3442
|
|
-7.9738 -7.7726 -7.4922 -7.4842 -7.4121 -7.2513 0.2455 0.8219
|
|
1.1570 1.2871 1.3235 1.7410 2.0957 2.3283 2.4211 2.4420
|
|
2.6930 2.7076 3.1256 3.1900 3.3248 3.7000 3.7551 4.1696
|
|
6.3223 6.3460 6.6831 6.6876 6.8959 7.0143 7.3246 7.5129
|
|
7.6064 7.7114
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.6475 0.3888 ( 7784 PWs) bands (ev):
|
|
|
|
-67.9333 -67.9309 -39.4114 -39.4027 -39.3727 -39.3670 -39.3656 -39.3442
|
|
-7.9738 -7.7726 -7.4922 -7.4842 -7.4121 -7.2513 0.2455 0.8219
|
|
1.1570 1.2871 1.3235 1.7410 2.0957 2.3283 2.4211 2.4420
|
|
2.6930 2.7076 3.1256 3.1900 3.3248 3.7000 3.7551 4.1696
|
|
6.3223 6.3460 6.6831 6.6876 6.8959 7.0143 7.3246 7.5129
|
|
7.6064 7.7114
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.5832 ( 7766 PWs) bands (ev):
|
|
|
|
-67.9297 -67.9264 -39.4099 -39.3773 -39.3648 -39.3648 -39.3577 -39.3577
|
|
-8.2756 -7.7907 -7.3609 -7.3609 -7.2472 -7.2472 0.1504 1.1714
|
|
1.2738 1.2738 1.3701 1.3701 1.5365 2.1557 2.4052 2.4052
|
|
2.4495 2.7489 2.7489 3.0632 3.7421 3.7421 4.3060 4.3060
|
|
6.4374 6.5377 6.5377 6.7250 6.9081 6.9081 7.4169 7.4169
|
|
7.7812 7.7812
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): 4.8625 5.8651
|
|
|
|
! total energy = -510.16125106 Ry
|
|
estimated scf accuracy < 6.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -341.25315647 Ry
|
|
hartree contribution = 188.52106568 Ry
|
|
xc contribution = -99.07009832 Ry
|
|
ewald contribution = -258.35906195 Ry
|
|
|
|
total magnetization = 6.00 Bohr mag/cell
|
|
absolute magnetization = 7.03 Bohr mag/cell
|
|
|
|
convergence has been achieved in 15 iterations
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw-soc/tempdir/cri3.save/ :
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XML data file, charge density, pseudopotentials, collected wavefunctions
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init_run : 0.39s CPU 0.42s WALL ( 1 calls)
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electrons : 18.63s CPU 19.17s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.26s CPU 0.28s WALL ( 1 calls)
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wfcinit:atom : 0.00s CPU 0.01s WALL ( 4 calls)
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wfcinit:wfcr : 0.23s CPU 0.24s WALL ( 4 calls)
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potinit : 0.05s CPU 0.05s WALL ( 1 calls)
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hinit0 : 0.07s CPU 0.07s WALL ( 1 calls)
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Called by electrons:
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c_bands : 15.92s CPU 16.40s WALL ( 15 calls)
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sum_band : 2.19s CPU 2.22s WALL ( 15 calls)
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v_of_rho : 0.27s CPU 0.27s WALL ( 16 calls)
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v_h : 0.04s CPU 0.04s WALL ( 16 calls)
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v_xc : 0.23s CPU 0.23s WALL ( 16 calls)
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mix_rho : 0.19s CPU 0.20s WALL ( 15 calls)
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Called by c_bands:
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init_us_2 : 0.55s CPU 0.57s WALL ( 124 calls)
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cegterg : 10.56s CPU 10.62s WALL ( 60 calls)
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Called by sum_band:
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sum_band:wei : 0.00s CPU 0.00s WALL ( 15 calls)
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sum_band:loo : 2.05s CPU 2.07s WALL ( 15 calls)
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sum_band:buf : 0.05s CPU 0.05s WALL ( 60 calls)
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sum_band:ini : 0.27s CPU 0.27s WALL ( 60 calls)
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Called by *egterg:
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cdiaghg : 0.35s CPU 0.35s WALL ( 239 calls)
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cegterg:over : 0.54s CPU 0.54s WALL ( 179 calls)
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cegterg:upda : 0.49s CPU 0.49s WALL ( 179 calls)
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cegterg:last : 0.47s CPU 0.47s WALL ( 124 calls)
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h_psi : 8.64s CPU 8.69s WALL ( 243 calls)
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g_psi : 0.05s CPU 0.05s WALL ( 179 calls)
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Called by h_psi:
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h_psi:calbec : 0.64s CPU 0.64s WALL ( 243 calls)
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vloc_psi : 7.15s CPU 7.20s WALL ( 243 calls)
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add_vuspsi : 0.77s CPU 0.77s WALL ( 243 calls)
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General routines
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calbec : 0.64s CPU 0.64s WALL ( 243 calls)
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fft : 0.07s CPU 0.08s WALL ( 78 calls)
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ffts : 0.03s CPU 0.03s WALL ( 30 calls)
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fftw : 6.26s CPU 6.30s WALL ( 16434 calls)
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Parallel routines
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PWSCF : 19.05s CPU 19.66s WALL
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This run was terminated on: 10:53:42 5Jun2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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