mirror of https://gitlab.com/QEF/q-e.git
472 lines
20 KiB
Plaintext
472 lines
20 KiB
Plaintext
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Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:19:19
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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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) = 3
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WARNING: atomic wfc # 2 for atom type 1 has zero norm
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WARNING: atomic wfc # 2 for atom type 2 has zero norm
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file O_PBE_USPP.UPF: wavefunction(s) 2S renormalized
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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 889 475 151 23595 9203 1559
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bravais-lattice index = 4
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lattice parameter (alat) = 9.2863 a.u.
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unit-cell volume = 762.9417 (a.u.)^3
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number of atoms/cell = 9
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number of atomic types = 3
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number of electrons = 48.00
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number of Kohn-Sham states= 30
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 150.0000 Ry
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convergence threshold = 1.0E-09
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 9.286303 celldm(2)= 0.000000 celldm(3)= 1.100100
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 1.100100 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.909008 )
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PseudoPot. # 1 for Si read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
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MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1141 points, 4 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Si read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF
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MD5 check sum: 2fb286e7979bc4fe35b54746d77eb429
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1141 points, 4 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for O read from file:
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/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/O_PBE_USPP.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Sih 4.00 28.08600 Si( 1.00)
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Si 4.00 28.08600 Si( 1.00)
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O 6.00 15.99940 O ( 1.00)
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2 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 [1,0,0]
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cryst. s( 2) = ( 1 0 0 )
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( -1 -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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point group C_2 (2)
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there are 2 classes
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the character table:
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E C2
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A 1.00 1.00
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B 1.00 -1.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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C2 2
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180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Sih tau( 1) = ( 0.4700000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( -0.2350000 0.4070319 0.7334000 )
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3 Si tau( 3) = ( -0.2350000 -0.4070319 0.3667000 )
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4 O tau( 4) = ( 0.2792500 0.2318350 0.1308019 )
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5 O tau( 5) = ( 0.0611500 0.3577551 0.6025981 )
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6 O tau( 6) = ( -0.3404000 0.1259201 0.8642019 )
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7 O tau( 7) = ( -0.3404000 -0.1259201 0.2358981 )
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8 O tau( 8) = ( 0.0611500 -0.3577551 0.4975019 )
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9 O tau( 9) = ( 0.2792500 -0.2318350 -0.1308019 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Sih tau( 1) = ( 0.4700000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.0000000 0.4700000 0.6666667 )
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3 Si tau( 3) = ( -0.4700000 -0.4700000 0.3333333 )
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4 O tau( 4) = ( 0.4131000 0.2677000 0.1189000 )
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5 O tau( 5) = ( 0.2677000 0.4131000 0.5477667 )
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6 O tau( 6) = ( -0.2677000 0.1454000 0.7855667 )
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7 O tau( 7) = ( -0.4131000 -0.1454000 0.2144333 )
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8 O tau( 8) = ( -0.1454000 -0.4131000 0.4522333 )
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9 O tau( 9) = ( 0.1454000 -0.2677000 -0.1189000 )
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number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.0000000 0.0000000 -0.4545041), wk = 0.2500000
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k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000
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k( 4) = ( 0.0000000 -0.5773503 -0.4545041), wk = 0.2500000
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k( 5) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.5000000
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k( 6) = ( 0.5000000 -0.2886751 -0.4545041), wk = 0.5000000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
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k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
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k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
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k( 5) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.5000000
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k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.5000000
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Dense grid: 23595 G-vectors FFT dimensions: ( 40, 40, 40)
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Smooth grid: 9203 G-vectors FFT dimensions: ( 27, 27, 30)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.54 Mb ( 1178, 30)
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NL pseudopotentials 1.29 Mb ( 1178, 72)
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Each V/rho on FFT grid 0.98 Mb ( 64000)
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Each G-vector array 0.18 Mb ( 23595)
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G-vector shells 0.01 Mb ( 1138)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 2.16 Mb ( 1178, 120)
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Each subspace H/S matrix 0.22 Mb ( 120, 120)
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Each <psi_i|beta_j> matrix 0.03 Mb ( 72, 30)
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Arrays for rho mixing 7.81 Mb ( 64000, 8)
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Initial potential from superposition of free atoms
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starting charge 45.37526, renormalised to 48.00000
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Starting wfc are 60 randomized atomic wfcs
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total cpu time spent up to now is 2.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.3
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.10E-04, avg # of iterations = 1.7
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total cpu time spent up to now is 4.8 secs
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total energy = -215.47818098 Ry
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Harris-Foulkes estimate = -215.53465529 Ry
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estimated scf accuracy < 0.33692740 Ry
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iteration # 2 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.02E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 5.8 secs
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total energy = -215.48170145 Ry
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Harris-Foulkes estimate = -215.48997319 Ry
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estimated scf accuracy < 0.11733830 Ry
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iteration # 3 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.44E-04, avg # of iterations = 2.7
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total cpu time spent up to now is 6.9 secs
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total energy = -215.48819658 Ry
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Harris-Foulkes estimate = -215.48809974 Ry
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estimated scf accuracy < 0.01949303 Ry
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iteration # 4 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.06E-05, avg # of iterations = 4.8
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total cpu time spent up to now is 8.1 secs
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total energy = -215.48975980 Ry
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Harris-Foulkes estimate = -215.48959757 Ry
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estimated scf accuracy < 0.00044440 Ry
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iteration # 5 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 9.26E-07, avg # of iterations = 5.3
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total cpu time spent up to now is 9.8 secs
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total energy = -215.49021498 Ry
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Harris-Foulkes estimate = -215.49010809 Ry
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estimated scf accuracy < 0.00003110 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.48E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 11.1 secs
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total energy = -215.49027155 Ry
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Harris-Foulkes estimate = -215.49022257 Ry
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estimated scf accuracy < 0.00000902 Ry
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iteration # 7 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.88E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 12.5 secs
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total energy = -215.49029996 Ry
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Harris-Foulkes estimate = -215.49027536 Ry
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estimated scf accuracy < 0.00000307 Ry
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iteration # 8 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.39E-09, avg # of iterations = 2.2
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total cpu time spent up to now is 13.9 secs
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total energy = -215.49031266 Ry
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Harris-Foulkes estimate = -215.49030052 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 9 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.44E-11, avg # of iterations = 3.0
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total cpu time spent up to now is 15.3 secs
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total energy = -215.49031863 Ry
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Harris-Foulkes estimate = -215.49031268 Ry
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estimated scf accuracy < 3.5E-09 Ry
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iteration # 10 ecut= 20.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.39E-12, avg # of iterations = 3.0
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total cpu time spent up to now is 16.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1155 PWs) bands (ev):
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-17.0334 -15.5439 -15.5432 -14.9187 -14.8904 -14.8896 -5.7053 -5.7051
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-2.9612 -2.9296 -2.7420 -2.7419 -0.3559 -0.3556 -0.1432 0.1125
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1.0266 1.0270 1.0458 1.5610 1.5616 1.8715 2.2461 2.2465
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8.5471 12.0141 12.0141 12.4598 12.4600 13.7680
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
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k = 0.0000 0.0000-0.4545 ( 1178 PWs) bands (ev):
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-16.5782 -16.5775 -14.9317 -14.9147 -14.9139 -14.8691 -6.7838 -3.7867
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-3.7863 -3.1130 -3.1126 -2.2079 -0.1516 -0.1510 -0.0524 0.5108
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0.5114 0.6780 0.6782 0.9906 1.3044 2.3399 2.3400 2.4292
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10.5342 10.5350 11.7234 12.4599 12.4602 13.3749
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
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k = 0.0000-0.5774 0.0000 ( 1150 PWs) bands (ev):
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-16.5545 -16.0878 -15.4934 -14.9799 -14.9429 -14.9202 -5.8544 -4.8542
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-3.3991 -2.9537 -2.9160 -2.1394 -0.4926 -0.3446 -0.1052 0.2737
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0.4648 0.8078 0.8894 1.4566 1.5187 1.7938 2.3038 2.5349
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10.8541 11.6301 12.3931 12.4139 13.2561 13.3438
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
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k = 0.0000-0.5774-0.4545 ( 1140 PWs) bands (ev):
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-16.4867 -16.0555 -15.6172 -15.0016 -14.9318 -14.9111 -5.6872 -4.7586
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-3.9004 -2.8272 -2.5641 -2.4471 -0.6170 -0.5910 0.1213 0.4585
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0.4729 1.0148 1.2993 1.4355 1.6749 1.7248 1.9562 2.3604
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11.5725 12.0567 12.3288 12.5029 12.9247 13.1935
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
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k = 0.5000-0.2887 0.0000 ( 1150 PWs) bands (ev):
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-16.5540 -16.0884 -15.4938 -14.9796 -14.9439 -14.9190 -5.8545 -4.8539
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-3.3993 -2.9541 -2.9156 -2.1395 -0.4923 -0.3447 -0.1058 0.2730
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0.4649 0.8082 0.8903 1.4561 1.5191 1.7939 2.3042 2.5344
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10.8543 11.6302 12.3931 12.4142 13.2561 13.3440
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
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k = 0.5000-0.2887-0.4545 ( 1140 PWs) bands (ev):
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-16.4862 -16.0560 -15.6177 -15.0020 -14.9318 -14.9100 -5.6873 -4.7583
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-3.9004 -2.8276 -2.5640 -2.4470 -0.6170 -0.5911 0.1214 0.4579
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0.4729 1.0150 1.2994 1.4353 1.6744 1.7248 1.9573 2.3604
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11.5727 12.0570 12.3284 12.5031 12.9248 13.1935
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
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the Fermi energy is 6.4758 ev
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! total energy = -215.49032431 Ry
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Harris-Foulkes estimate = -215.49031863 Ry
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estimated scf accuracy < 5.2E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -102.06258058 Ry
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hartree contribution = 76.26219017 Ry
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xc contribution = -50.59625207 Ry
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ewald contribution = -139.09368184 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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convergence has been achieved in 10 iterations
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Writing output data file SiO2.save
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init_run : 1.89s CPU 2.01s WALL ( 1 calls)
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electrons : 14.18s CPU 14.52s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.69s CPU 0.69s WALL ( 1 calls)
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potinit : 0.12s CPU 0.16s WALL ( 1 calls)
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Called by electrons:
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c_bands : 11.08s CPU 11.18s WALL ( 11 calls)
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sum_band : 2.15s CPU 2.22s WALL ( 11 calls)
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v_of_rho : 0.50s CPU 0.52s WALL ( 11 calls)
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v_h : 0.03s CPU 0.03s WALL ( 11 calls)
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v_xc : 0.47s CPU 0.50s WALL ( 11 calls)
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newd : 0.45s CPU 0.56s WALL ( 11 calls)
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mix_rho : 0.05s CPU 0.08s WALL ( 11 calls)
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|
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Called by c_bands:
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|
init_us_2 : 0.12s CPU 0.13s WALL ( 138 calls)
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cegterg : 10.79s CPU 10.88s WALL ( 66 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 66 calls)
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addusdens : 0.58s CPU 0.65s WALL ( 11 calls)
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|
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Called by *egterg:
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|
h_psi : 6.87s CPU 6.89s WALL ( 270 calls)
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|
s_psi : 0.91s CPU 0.91s WALL ( 270 calls)
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|
g_psi : 0.07s CPU 0.07s WALL ( 198 calls)
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|
cdiaghg : 0.85s CPU 0.86s WALL ( 258 calls)
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|
cegterg:over : 1.14s CPU 1.14s WALL ( 198 calls)
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|
cegterg:upda : 0.63s CPU 0.63s WALL ( 198 calls)
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|
cegterg:last : 0.35s CPU 0.35s WALL ( 66 calls)
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|
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Called by h_psi:
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|
h_psi:vloc : 4.93s CPU 4.95s WALL ( 270 calls)
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|
h_psi:vnl : 1.92s CPU 1.92s WALL ( 270 calls)
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|
add_vuspsi : 0.91s CPU 0.91s WALL ( 270 calls)
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|
|
|
General routines
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|
calbec : 1.36s CPU 1.36s WALL ( 336 calls)
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|
fft : 0.26s CPU 0.29s WALL ( 175 calls)
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|
ffts : 0.01s CPU 0.01s WALL ( 22 calls)
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|
fftw : 4.87s CPU 4.89s WALL ( 13186 calls)
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|
interpolate : 0.05s CPU 0.05s WALL ( 22 calls)
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|
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|
Parallel routines
|
|
fft_scatter : 0.33s CPU 0.34s WALL ( 13383 calls)
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|
|
|
PWSCF : 16.32s CPU 16.90s WALL
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|
|
|
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|
This run was terminated on: 16:19:36 20Aug2015
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=------------------------------------------------------------------------------=
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JOB DONE.
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|
=------------------------------------------------------------------------------=
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