mirror of https://gitlab.com/QEF/q-e.git
708 lines
27 KiB
Plaintext
708 lines
27 KiB
Plaintext
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Program PWSCF v.7.0 starts on 17Feb2022 at 10:18:54
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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 1 processors
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MPI processes distributed on 1 nodes
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1262 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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file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2313 2313 579 81617 81617 10189
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 14.1998 a.u.
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unit-cell volume = 2003.8210 (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= 5
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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= PBE
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( 1 4 3 4 0 0 0)
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Assuming isolated system, Martyna-Tuckerman method
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celldm(1)= 14.199780 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 0.798488 0.000000 )
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a(3) = ( 0.000000 0.000000 0.876487 )
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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 1.252367 0.000000 )
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b(3) = ( 0.000000 0.000000 1.140918 )
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PseudoPot. # 1 for H read from file:
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../../pseudo/H.pbe-vbc.UPF
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MD5 check sum: 65927ac6c32861be1224e6d13a099887
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 325 points, 0 beta functions with:
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PseudoPot. # 2 for O read from file:
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../../pseudo/O.pbe-mt.UPF
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MD5 check sum: 9f08e35405c7f04ae91f5f46c062ee95
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Pseudo is Norm-conserving, Zval = 6.0
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Generated using Fritz-Haber code, data in Abinit PP tables
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Using radial grid of 473 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 3
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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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4 Sym. Ops. (no inversion) found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( 1 0 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s( 3) = ( 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 = 4 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( -1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 4) = ( -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 O tau( 1) = ( 0.5000000 0.3992441 0.3862443 )
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2 H tau( 2) = ( 0.6007559 0.3992441 0.4642433 )
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3 H tau( 3) = ( 0.3992441 0.3992441 0.4642433 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 O tau( 1) = ( 0.5000000 0.5000000 0.4406730 )
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2 H tau( 2) = ( 0.6007559 0.5000000 0.5296635 )
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3 H tau( 3) = ( 0.3992441 0.5000000 0.5296635 )
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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: 81617 G-vectors FFT dimensions: ( 64, 50, 54)
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Dynamical RAM for wfc: 0.78 MB
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Dynamical RAM for wfc (w. buffer): 2.34 MB
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Dynamical RAM for str. fact: 2.49 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 1.71 MB
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Dynamical RAM for qrad: 0.86 MB
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Dynamical RAM for rho,v,vnew: 15.38 MB
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Dynamical RAM for rhoin: 5.13 MB
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Dynamical RAM for rho*nmix: 39.85 MB
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Dynamical RAM for G-vectors: 5.29 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: 1.56 MB
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Dynamical RAM for hpsi: 1.56 MB
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Dynamical RAM for wfcinit/wfcrot: 5.62 MB
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Estimated static dynamical RAM per process > 44.85 MB
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Estimated max dynamical RAM per process > 90.33 MB
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Generating pointlists ...
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new r_m : 0.0526 (alat units) 0.7463 (a.u.) for type 1
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new r_m : 0.0526 (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): 9.114E-05 9.114E-05
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Starting wfcs are 18 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= 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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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1195 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 = 4.0
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negative rho (up, down): 1.128E-05 1.120E-05
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total cpu time spent up to now is 0.8 secs
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total energy = -34.05824524 Ry
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estimated scf accuracy < 0.39164131 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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142 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1145 MiB available memory on the node where the printing process lives
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------------------
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ethr = 4.90E-03, avg # of iterations = 3.0
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negative rho (up, down): 3.410E-06 3.496E-06
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total cpu time spent up to now is 1.1 secs
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total energy = -34.18326729 Ry
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estimated scf accuracy < 0.24604813 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 # 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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147 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1137 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.08E-03, avg # of iterations = 2.0
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negative rho (up, down): 9.953E-06 9.644E-06
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total cpu time spent up to now is 1.4 secs
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total energy = -34.21078738 Ry
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estimated scf accuracy < 0.01163844 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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152 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1133 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.45E-04, avg # of iterations = 4.0
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total cpu time spent up to now is 1.7 secs
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total energy = -34.21809942 Ry
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estimated scf accuracy < 0.02303709 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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157 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1128 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.45E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -34.21891733 Ry
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estimated scf accuracy < 0.00272953 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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162 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1126 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.41E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 2.3 secs
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total energy = -34.21978147 Ry
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estimated scf accuracy < 0.00000707 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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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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1121 MiB available memory on the node where the printing process lives
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------------------
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ethr = 8.84E-08, avg # of iterations = 7.0
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total cpu time spent up to now is 2.7 secs
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total energy = -34.21980685 Ry
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estimated scf accuracy < 0.00000605 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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172 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1117 MiB available memory on the node where the printing process lives
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------------------
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ethr = 7.57E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 3.0 secs
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total energy = -34.21981058 Ry
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estimated scf accuracy < 0.00001769 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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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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1112 MiB available memory on the node where the printing process lives
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------------------
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ethr = 7.57E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 3.3 secs
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total energy = -34.21980894 Ry
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estimated scf accuracy < 0.00000515 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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182 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1106 MiB available memory on the node where the printing process lives
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------------------
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ethr = 6.44E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 3.6 secs
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total energy = -34.21981027 Ry
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estimated scf accuracy < 2.5E-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 # 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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182 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1107 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.14E-11, avg # of iterations = 8.0
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total cpu time spent up to now is 4.0 secs
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total energy = -34.21981032 Ry
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estimated scf accuracy < 3.6E-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 # 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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182 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1107 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.14E-11, avg # of iterations = 3.0
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total cpu time spent up to now is 4.4 secs
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total energy = -34.21981033 Ry
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estimated scf accuracy < 0.00000001 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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182 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1107 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.14E-11, avg # of iterations = 5.0
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total cpu time spent up to now is 4.7 secs
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total energy = -34.21981032 Ry
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estimated scf accuracy < 3.2E-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 # 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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182 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1107 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.14E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 5.0 secs
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total energy = -34.21981033 Ry
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estimated scf accuracy < 1.4E-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 # 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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182 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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1107 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.80E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 5.3 secs
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total energy = -34.21981032 Ry
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estimated scf accuracy < 2.9E-12 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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182 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
1107 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -34.21981033 Ry
|
|
estimated scf accuracy < 4.1E-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
|
|
182 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
1107 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -34.21981033 Ry
|
|
estimated scf accuracy < 5.8E-11 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
182 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
1107 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -34.21981033 Ry
|
|
estimated scf accuracy < 1.7E-11 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
182 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
1107 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -34.21981033 Ry
|
|
estimated scf accuracy < 4.7E-12 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
182 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
1107 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -34.21981032 Ry
|
|
estimated scf accuracy < 1.1E-12 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 45.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
182 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
1107 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 3.0
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.053) charge= 1.8513 magn= 0.0000
|
|
atom 2 (R=0.053) charge= 0.4015 magn= -0.0000
|
|
atom 3 (R=0.053) charge= 0.4015 magn= -0.0000
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10189 PWs) bands (ev):
|
|
|
|
-25.6043 -13.1605 -9.2956 -7.1310 -1.2468
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 10189 PWs) bands (ev):
|
|
|
|
-25.6043 -13.1605 -9.2956 -7.1310 -1.2468
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.1310 -1.2468
|
|
|
|
! total energy = -34.21981033 Ry
|
|
estimated scf accuracy < 1.0E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -82.32678618 Ry
|
|
hartree contribution = 42.56955126 Ry
|
|
xc contribution = -8.42617023 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 21 iterations
|
|
|
|
Writing all to output data dir ./out/h2o.save/
|
|
|
|
init_run : 0.45s CPU 0.47s WALL ( 1 calls)
|
|
electrons : 6.74s CPU 6.78s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
wfcinit:wfcr : 0.12s CPU 0.12s WALL ( 2 calls)
|
|
potinit : 0.17s CPU 0.19s WALL ( 1 calls)
|
|
hinit0 : 0.10s CPU 0.11s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.99s CPU 2.99s WALL ( 21 calls)
|
|
sum_band : 0.74s CPU 0.75s WALL ( 21 calls)
|
|
v_of_rho : 2.38s CPU 2.39s WALL ( 22 calls)
|
|
v_h : 0.07s CPU 0.07s WALL ( 22 calls)
|
|
v_xc : 2.31s CPU 2.32s WALL ( 22 calls)
|
|
mix_rho : 0.69s CPU 0.70s WALL ( 21 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.17s CPU 0.17s WALL ( 86 calls)
|
|
init_us_2:cp : 0.17s CPU 0.17s WALL ( 86 calls)
|
|
cegterg : 2.76s CPU 2.76s WALL ( 42 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
sum_band:loo : 0.46s CPU 0.46s WALL ( 21 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 42 calls)
|
|
sum_band:ini : 0.08s CPU 0.08s WALL ( 42 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 194 calls)
|
|
cegterg:over : 0.06s CPU 0.06s WALL ( 152 calls)
|
|
cegterg:upda : 0.05s CPU 0.05s WALL ( 152 calls)
|
|
cegterg:last : 0.06s CPU 0.06s WALL ( 132 calls)
|
|
h_psi : 2.66s CPU 2.66s WALL ( 196 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 152 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.05s CPU 0.05s WALL ( 196 calls)
|
|
vloc_psi : 2.55s CPU 2.55s WALL ( 196 calls)
|
|
add_vuspsi : 0.05s CPU 0.05s WALL ( 196 calls)
|
|
|
|
General routines
|
|
calbec : 0.05s CPU 0.05s WALL ( 196 calls)
|
|
fft : 0.61s CPU 0.61s WALL ( 416 calls)
|
|
ffts : 0.06s CPU 0.06s WALL ( 42 calls)
|
|
fftw : 2.58s CPU 2.58s WALL ( 1770 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 7.21s CPU 7.28s WALL
|
|
|
|
|
|
This run was terminated on: 10:19: 2 17Feb2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|