mirror of https://gitlab.com/QEF/q-e.git
627 lines
24 KiB
Plaintext
627 lines
24 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 26Sep2024 at 13:25:13
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Git branch: Bugfix_KCW_GGA
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Last git commit: 75ec5c1ab7190a1d47d8f63bd021011583b45e86-dirty
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Last git commit date: Wed Sep 25 16:48:17 2024 +0200
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Last git commit subject: Update exmaple02. Use LDA pseudos and functional.
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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 4 processors
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MPI processes distributed on 1 nodes
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3245 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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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 975 975 244 44983 44983 5620
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Max 977 977 245 44984 44984 5623
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Sum 3905 3905 979 179933 179933 22489
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 17.9792 a.u.
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unit-cell volume = 4410.1647 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00 (up: 4.00, down: 4.00)
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 180.0000 Ry
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scf convergence threshold = 5.0E-13
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW NOGX NOGC
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( 1 4 0 0 0 0 0)
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Assuming isolated system, Martyna-Tuckerman method
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celldm(1)= 17.979232 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 0.840848 0.000000 )
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a(3) = ( 0.000000 0.000000 0.902451 )
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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 1.189275 0.000000 )
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b(3) = ( 0.000000 0.000000 1.108093 )
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PseudoPot. # 1 for H read from file:
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/home/nicola/CODES/q-e-kcw/pseudo/H.upf
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MD5 check sum: 785d664e2740b342582c379770e72c80
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Pseudo is Norm-conserving, Zval = 1.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1180 points, 3 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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PseudoPot. # 2 for O read from file:
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/home/nicola/CODES/q-e-kcw/pseudo/O.upf
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MD5 check sum: 86ed389b6a5065e60c3f64c68a612de9
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Pseudo is Norm-conserving + core correction, Zval = 6.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 926 points, 5 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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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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O 6.00 1.00000 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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H 0.000
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O 0.000
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2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.4204242 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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Cartesian axes
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site n. atom positions (alat units)
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1 O tau( 1) = ( 0.7102121 0.6306363 0.6203692 )
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2 H tau( 2) = ( 0.7897879 0.6306363 0.6819719 )
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3 H tau( 3) = ( 0.6306363 0.6306363 0.6819719 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 O tau( 1) = ( 0.7102121 0.7500000 0.6874270 )
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2 H tau( 2) = ( 0.7897879 0.7500000 0.7556885 )
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3 H tau( 3) = ( 0.6306363 0.7500000 0.7556885 )
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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 = 1.0000000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 179933 G-vectors FFT dimensions: ( 80, 72, 72)
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Dynamical RAM for wfc: 0.69 MB
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Dynamical RAM for wfc (w. buffer): 2.06 MB
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Dynamical RAM for str. fact: 1.37 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 1.97 MB
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Dynamical RAM for qrad: 1.54 MB
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Dynamical RAM for rho,v,vnew: 8.86 MB
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Dynamical RAM for rhoin: 2.95 MB
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Dynamical RAM for rho*nmix: 21.96 MB
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Dynamical RAM for G-vectors: 2.92 MB
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Dynamical RAM for h,s,v(r/c): 0.01 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 1.37 MB
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Dynamical RAM for hpsi: 1.37 MB
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Dynamical RAM for wfcinit/wfcrot: 1.37 MB
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Estimated static dynamical RAM per process > 28.48 MB
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Estimated max dynamical RAM per process > 53.21 MB
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Estimated total dynamical RAM > 212.83 MB
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Check: negative core charge= -0.000035
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Generating pointlists ...
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new r_m : 0.0415 (alat units) 0.7463 (a.u.) for type 1
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new r_m : 0.0415 (alat units) 0.7463 (a.u.) for type 2
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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): 1.814E-03 1.814E-03
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Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 37.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 45.00 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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55 MiB given to the printing process from OS
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38 MiB allocation reported by mallinfo(arena+hblkhd)
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3111 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 = 8.0
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negative rho (up, down): 4.944E-04 4.902E-04
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total cpu time spent up to now is 0.9 secs
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total energy = -35.04511440 Ry
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estimated scf accuracy < 0.42293543 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 2 ecut= 45.00 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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83 MiB given to the printing process from OS
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65 MiB allocation reported by mallinfo(arena+hblkhd)
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3002 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.29E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.916E-04 2.530E-04
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total cpu time spent up to now is 1.1 secs
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total energy = -35.15642907 Ry
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estimated scf accuracy < 0.30293130 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 3 ecut= 45.00 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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86 MiB given to the printing process from OS
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68 MiB allocation reported by mallinfo(arena+hblkhd)
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2991 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.79E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.030E-05 2.193E-05
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total cpu time spent up to now is 1.3 secs
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total energy = -35.20916167 Ry
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estimated scf accuracy < 0.00458850 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 4 ecut= 45.00 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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88 MiB given to the printing process from OS
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71 MiB allocation reported by mallinfo(arena+hblkhd)
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2987 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.74E-05, avg # of iterations = 13.0
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negative rho (up, down): 6.157E-09 2.716E-08
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total cpu time spent up to now is 1.7 secs
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total energy = -35.21154427 Ry
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estimated scf accuracy < 0.00501754 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 5 ecut= 45.00 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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91 MiB given to the printing process from OS
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74 MiB allocation reported by mallinfo(arena+hblkhd)
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2976 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.74E-05, avg # of iterations = 1.0
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negative rho (up, down): 9.981E-09 3.205E-08
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total cpu time spent up to now is 1.9 secs
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total energy = -35.21152411 Ry
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estimated scf accuracy < 0.00081216 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 6 ecut= 45.00 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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94 MiB given to the printing process from OS
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76 MiB allocation reported by mallinfo(arena+hblkhd)
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2965 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.02E-05, avg # of iterations = 6.0
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total cpu time spent up to now is 2.1 secs
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total energy = -35.21178476 Ry
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estimated scf accuracy < 0.00000246 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 7 ecut= 45.00 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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97 MiB given to the printing process from OS
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79 MiB allocation reported by mallinfo(arena+hblkhd)
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2958 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.07E-08, avg # of iterations = 9.5
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total cpu time spent up to now is 2.4 secs
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total energy = -35.21179670 Ry
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estimated scf accuracy < 0.00002810 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 8 ecut= 45.00 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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99 MiB given to the printing process from OS
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82 MiB allocation reported by mallinfo(arena+hblkhd)
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2947 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.07E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 2.6 secs
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total energy = -35.21179585 Ry
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estimated scf accuracy < 0.00000539 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 9 ecut= 45.00 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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102 MiB given to the printing process from OS
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85 MiB allocation reported by mallinfo(arena+hblkhd)
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2936 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.07E-08, avg # of iterations = 2.5
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total cpu time spent up to now is 2.9 secs
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total energy = -35.21179719 Ry
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estimated scf accuracy < 9.4E-09 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 10 ecut= 45.00 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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105 MiB given to the printing process from OS
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87 MiB allocation reported by mallinfo(arena+hblkhd)
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2925 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.18E-10, avg # of iterations = 4.0
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total cpu time spent up to now is 3.1 secs
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total energy = -35.21179719 Ry
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estimated scf accuracy < 0.00000010 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 11 ecut= 45.00 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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105 MiB given to the printing process from OS
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87 MiB allocation reported by mallinfo(arena+hblkhd)
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2925 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.18E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 3.3 secs
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total energy = -35.21179720 Ry
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estimated scf accuracy < 5.4E-10 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 12 ecut= 45.00 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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105 MiB given to the printing process from OS
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87 MiB allocation reported by mallinfo(arena+hblkhd)
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2925 MiB available memory on the node where the printing process lives
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------------------
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ethr = 6.73E-12, avg # of iterations = 4.0
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total cpu time spent up to now is 3.6 secs
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total energy = -35.21179720 Ry
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estimated scf accuracy < 7.5E-10 Ry
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total magnetization = -0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 13 ecut= 45.00 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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105 MiB given to the printing process from OS
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87 MiB allocation reported by mallinfo(arena+hblkhd)
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2925 MiB available memory on the node where the printing process lives
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------------------
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ethr = 6.73E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 3.8 secs
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total energy = -35.21179720 Ry
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estimated scf accuracy < 4.0E-11 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 14 ecut= 45.00 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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105 MiB given to the printing process from OS
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87 MiB allocation reported by mallinfo(arena+hblkhd)
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2925 MiB available memory on the node where the printing process lives
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------------------
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ethr = 4.97E-13, avg # of iterations = 3.0
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total cpu time spent up to now is 4.0 secs
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total energy = -35.21179720 Ry
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estimated scf accuracy < 1.2E-11 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 15 ecut= 45.00 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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105 MiB given to the printing process from OS
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87 MiB allocation reported by mallinfo(arena+hblkhd)
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2925 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.44E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 4.2 secs
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total energy = -35.21179720 Ry
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estimated scf accuracy < 5.4E-13 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.00 Bohr mag/cell
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iteration # 16 ecut= 45.00 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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105 MiB given to the printing process from OS
|
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87 MiB allocation reported by mallinfo(arena+hblkhd)
|
||
2925 MiB available memory on the node where the printing process lives
|
||
------------------
|
||
ethr = 1.00E-13, avg # of iterations = 2.0
|
||
|
||
total cpu time spent up to now is 4.4 secs
|
||
|
||
total energy = -35.21179720 Ry
|
||
estimated scf accuracy < 2.4E-12 Ry
|
||
|
||
total magnetization = 0.00 Bohr mag/cell
|
||
absolute magnetization = 0.00 Bohr mag/cell
|
||
|
||
iteration # 17 ecut= 45.00 Ry beta= 0.70
|
||
Davidson diagonalization with overlap
|
||
|
||
---- Real-time Memory Report at c_bands before calling an iterative solver
|
||
105 MiB given to the printing process from OS
|
||
87 MiB allocation reported by mallinfo(arena+hblkhd)
|
||
2925 MiB available memory on the node where the printing process lives
|
||
------------------
|
||
ethr = 1.00E-13, avg # of iterations = 1.0
|
||
|
||
Magnetic moment per site (integrated on atomic sphere of radius R)
|
||
atom 1 (R=0.042) charge= 1.8167 magn= 0.0000
|
||
atom 2 (R=0.042) charge= 0.3951 magn= -0.0000
|
||
atom 3 (R=0.042) charge= 0.3904 magn= -0.0000
|
||
|
||
total cpu time spent up to now is 4.6 secs
|
||
|
||
End of self-consistent calculation
|
||
|
||
------ SPIN UP ------------
|
||
|
||
|
||
k = 0.0000 0.0000 0.0000 ( 22489 PWs) bands (ev):
|
||
|
||
-25.4754 -13.3483 -9.4516 -7.3908 -1.5378 0.0879 0.1858 0.6870
|
||
|
||
occupation numbers
|
||
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 ( 22489 PWs) bands (ev):
|
||
|
||
-25.4754 -13.3483 -9.4516 -7.3908 -1.5378 0.0879 0.1857 0.6850
|
||
|
||
occupation numbers
|
||
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
||
|
||
highest occupied, lowest unoccupied level (ev): -7.3908 -1.5378
|
||
|
||
! total energy = -35.21179720 Ry
|
||
estimated scf accuracy < 1.7E-13 Ry
|
||
|
||
The total energy is the sum of the following terms:
|
||
one-electron contribution = -82.10466022 Ry
|
||
hartree contribution = 42.45826812 Ry
|
||
xc contribution = -9.52899993 Ry
|
||
ewald contribution = 13.96359482 Ry
|
||
|
||
total magnetization = 0.00 Bohr mag/cell
|
||
absolute magnetization = 0.00 Bohr mag/cell
|
||
|
||
convergence has been achieved in 17 iterations
|
||
|
||
Writing all to output data dir /home/nicola/CODES/q-e-kcw/tempdir/h2o.save/ :
|
||
XML data file, charge density, pseudopotentials, collected wavefunctions
|
||
|
||
init_run : 0.60s CPU 0.62s WALL ( 1 calls)
|
||
electrons : 3.86s CPU 3.94s WALL ( 1 calls)
|
||
|
||
Called by init_run:
|
||
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
|
||
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
|
||
wfcinit:wfcr : 0.03s CPU 0.04s WALL ( 2 calls)
|
||
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
||
hinit0 : 0.47s CPU 0.47s WALL ( 1 calls)
|
||
|
||
Called by electrons:
|
||
c_bands : 2.50s CPU 2.54s WALL ( 17 calls)
|
||
sum_band : 0.57s CPU 0.58s WALL ( 17 calls)
|
||
v_of_rho : 0.33s CPU 0.34s WALL ( 18 calls)
|
||
v_h : 0.06s CPU 0.06s WALL ( 18 calls)
|
||
v_xc : 0.28s CPU 0.28s WALL ( 18 calls)
|
||
mix_rho : 0.42s CPU 0.43s WALL ( 17 calls)
|
||
|
||
Called by c_bands:
|
||
init_us_2 : 0.19s CPU 0.19s WALL ( 70 calls)
|
||
cegterg : 2.13s CPU 2.17s WALL ( 34 calls)
|
||
|
||
Called by sum_band:
|
||
sum_band:wei : 0.00s CPU 0.00s WALL ( 17 calls)
|
||
sum_band:loo : 0.36s CPU 0.36s WALL ( 17 calls)
|
||
sum_band:buf : 0.00s CPU 0.00s WALL ( 34 calls)
|
||
sum_band:ini : 0.09s CPU 0.09s WALL ( 34 calls)
|
||
|
||
Called by *egterg:
|
||
cdiaghg : 0.01s CPU 0.01s WALL ( 169 calls)
|
||
cegterg:over : 0.09s CPU 0.09s WALL ( 135 calls)
|
||
cegterg:upda : 0.06s CPU 0.07s WALL ( 135 calls)
|
||
cegterg:last : 0.11s CPU 0.11s WALL ( 88 calls)
|
||
h_psi : 1.81s CPU 1.85s WALL ( 171 calls)
|
||
g_psi : 0.03s CPU 0.03s WALL ( 135 calls)
|
||
|
||
Called by h_psi:
|
||
h_psi:calbec : 0.14s CPU 0.14s WALL ( 171 calls)
|
||
vloc_psi : 1.55s CPU 1.58s WALL ( 171 calls)
|
||
add_vuspsi : 0.11s CPU 0.11s WALL ( 171 calls)
|
||
|
||
General routines
|
||
calbec : 0.14s CPU 0.14s WALL ( 171 calls)
|
||
fft : 0.47s CPU 0.47s WALL ( 89 calls)
|
||
ffts : 0.05s CPU 0.05s WALL ( 34 calls)
|
||
fftw : 1.34s CPU 1.37s WALL ( 1982 calls)
|
||
|
||
Parallel routines
|
||
|
||
PWSCF : 4.49s CPU 4.59s WALL
|
||
|
||
|
||
This run was terminated on: 13:25:18 26Sep2024
|
||
|
||
=------------------------------------------------------------------------------=
|
||
JOB DONE.
|
||
=------------------------------------------------------------------------------=
|