mirror of https://gitlab.com/QEF/q-e.git
363 lines
11 KiB
Plaintext
363 lines
11 KiB
Plaintext
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Program PW4GWW v.4.3.2 starts on 16Sep2011 at 15:24:28
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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.php
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/pool = 2
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1s, nr2s, nr3s values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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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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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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ATT1.1.1
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ATT1.1.2
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ATT1.1.3
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ATT1.1.4
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ATT1.1.5
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ATT1.1.6
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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 1434 1434 357 57654 57654 7179
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Max 1435 1435 360 57659 57659 7184
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Sum 2869 2869 717 115313 115313 14363
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Tot 1435 1435 359
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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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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EXX fraction changed: 0.00
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EXX Screening parameter changed: 0.0000000
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nkstot= 1
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after first init
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after g stuff
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after wfc waves
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after davcio
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bravais-lattice index = 1
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3375.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 5
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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celldm(1)= 15.000000 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 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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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 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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./H.pz-vbc.UPF
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MD5 check sum: 90becb985b714f09656c73597998d266
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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 131 points, 0 beta functions with:
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PseudoPot. # 2 for C read from file:
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./C.pz-vbc.UPF
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MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
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Pseudo is Norm-conserving, 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 269 points, 1 beta functions with:
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l(1) = 0
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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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C 4.00 12.00000 C ( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.0798803 0.0798803 0.0798803 )
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2 H tau( 2) = ( -0.0798803 -0.0798803 0.0798803 )
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3 H tau( 3) = ( 0.0798803 -0.0798803 -0.0798803 )
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4 H tau( 4) = ( -0.0798803 0.0798803 -0.0798803 )
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5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 57657 G-vectors FFT dimensions: ( 64, 64, 64)
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-16.6118 -9.1110 -9.1110 -9.1110 -0.5651
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highest occupied, lowest unoccupied level (ev): -9.1110 -0.5651
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MAX_NGM: 3590 28830
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KS energy: 1 -16.612458104558677
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KS energy: 2 -9.111608390881141
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KS energy: 3 -9.111608391016569
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KS energy: 4 -9.111608391090758
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KS energy: 5 -0.5651693753102617
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Routine energies_xc : 1 -14.31029927641566
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Routine energies_xc : 2 -13.427202235642545
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Routine energies_xc : 3 -13.427202235993297
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Routine energies_xc : 4 -13.427202235772315
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Routine energies_xc : 5 -2.0960479151122957
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Routine energies_h : 1 67.23563581947754
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Routine energies_h : 2 61.094752506545284
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Routine energies_h : 3 61.094752508792766
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Routine energies_h : 4 61.094752507441406
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Routine energies_h : 5 4.9260709082213605
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stop_clock: clock # 12 for h_psi not running
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Transform to real wfcs
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MATRIX BIG1
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NRS 64 64 64
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NRXS 64 64 64
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Calculate grid
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MATRIX BIG2
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MATRIX IIW 1
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MATRIX JJW 1
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Calculate US
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Out of matrix_wannier_gamma_big
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LOCALIZING WANNIER FUNCTIONS: 212.29991707558295
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Spread 233.24633419566493 212.29991707558295 5 4
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Spread 234.8634536752529 233.24633419566493 5 4
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Spread 234.8646232632614 234.8634536752529 5 4
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Spread 234.86463119300876 234.8646232632614 5 4
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Spread 234.86463119688253 234.86463119300876 5 4
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Spread 234.86463119693542 234.86463119688253 5 4
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Center Wannier: 0.7945510000164457 0.7945509529358443 0.7945509529358443
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Center Wannier: 0.7945508943176969 14.205449042173475 14.205449042173475
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Center Wannier: 14.205449059102676 14.205449063312946 14.205449063312946
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Center Wannier: 14.205449048421887 0.7945509394245194 0.7945509394245194
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USE RESTART: 1
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Call initialize_fft_custom
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ATT1
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ATT2
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ATT1.0
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ATT1.1
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ATT1.2
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ATT1.3
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ATT1.1.1
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ATT1.1.2
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ATT1.1.3
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ATT1.1.4
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ATT1.1.5
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ATT1.1.6
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ATT1.3.1
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ATT1.5
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ATT1.6
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Planes per process (custom) : nr3t = 32 npp = 16 ncplane = 1024
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Proc/ planes cols G
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1 16 357 7179
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2 16 360 7184
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tot 32 717 14363
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ATT3
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ATT4
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Number of projected orthonormalized plane waves: 305
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FK state: 1 16384 3590 305
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FK GS 140
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FK state: 2 16384 3590 305
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FK GS 74
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FK state: 3 16384 3590 305
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FK GS 39
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FK state: 4 16384 3590 305
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FK GS 26
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Calculate FK matrix
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ATT1 279
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ATT2 279
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ATT3 279
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ATT4 279
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ATT5 279
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POLARIZABILITY eigen: 1 2.7548602709571997
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POLARIZABILITY eigen: 2 2.7566456570222195
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POLARIZABILITY eigen: 3 2.759885197491636
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POLARIZABILITY eigen: 4 3.0593021032510643
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POLARIZABILITY eigen: 5 3.0612483265937582
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POLARIZABILITY eigen: 6 3.0631616516434566
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POLARIZABILITY eigen: 7 3.521842954060495
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POLARIZABILITY eigen: 8 5.069714078148258
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POLARIZABILITY eigen: 9 5.072475185260758
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POLARIZABILITY eigen: 10 5.591566186360086
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POLARIZABILITY eigen: 11 5.8776025666501335
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POLARIZABILITY eigen: 12 5.882553592682455
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POLARIZABILITY eigen: 13 5.883106218240038
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POLARIZABILITY eigen: 14 6.721031134643045
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POLARIZABILITY eigen: 15 6.72491831484368
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POLARIZABILITY eigen: 16 6.728955809959694
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POLARIZABILITY eigen: 17 7.705671241891559
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POLARIZABILITY eigen: 18 7.707358993799592
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POLARIZABILITY eigen: 19 8.987550889624615
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POLARIZABILITY eigen: 20 9.446006130967866
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POLARIZABILITY eigen: 21 9.45278460069272
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POLARIZABILITY eigen: 22 9.459739266949885
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POLARIZABILITY eigen: 23 11.80639278796411
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POLARIZABILITY eigen: 24 11.811788123926434
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POLARIZABILITY eigen: 25 11.816259427824601
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POLARIZABILITY eigen: 26 15.262051658754341
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POLARIZABILITY eigen: 27 15.264487728822733
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POLARIZABILITY eigen: 28 15.266555489692806
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POLARIZABILITY eigen: 29 18.211632031111254
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POLARIZABILITY eigen: 30 22.995074344532238
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POLARIZABILITY eigen: 31 22.999376680718555
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POLARIZABILITY eigen: 32 23.001204744933457
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POLARIZABILITY eigen: 33 25.339181925892746
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POLARIZABILITY eigen: 34 25.34046836954088
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POLARIZABILITY eigen: 35 29.155812572512545
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POLARIZABILITY eigen: 36 29.162551535646305
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POLARIZABILITY eigen: 37 29.16902653810903
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POLARIZABILITY eigen: 38 32.81599012295253
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POLARIZABILITY eigen: 39 32.8177970151562
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POLARIZABILITY eigen: 40 32.82130231952408
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POLARIZABILITY eigen: 41 39.901509242398205
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POLARIZABILITY eigen: 42 39.90875835978045
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POLARIZABILITY eigen: 43 50.446579636890604
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POLARIZABILITY eigen: 44 50.454514892909245
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POLARIZABILITY eigen: 45 50.46247032916405
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POLARIZABILITY eigen: 46 51.608682895206954
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POLARIZABILITY eigen: 47 100.3827687763671
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POLARIZABILITY eigen: 48 100.38545650803488
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POLARIZABILITY eigen: 49 100.39512972523767
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POLARIZABILITY eigen: 50 155.73065220564922
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NGM MAX: 3590 28830
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Routine wannier_uterms : start
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NGM MAX: 3590 28830
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uterms iiw 1
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uterms jjw 1
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USE RESTART: 1 LANCZOS RESTART:0
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Routine pola_basis_lanczos
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ATT1
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ATT2
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ATT1.0
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ATT1.1
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ATT1.2
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ATT1.3
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ATT1.1.1
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ATT1.1.2
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ATT1.1.3
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ATT1.1.4
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ATT1.1.5
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ATT1.1.6
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ATT1.3.1
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ATT1.5
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ATT1.6
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Planes per process (custom) : nr3t = 32 npp = 16 ncplane = 1024
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Proc/ planes cols G
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1 16 357 7179
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2 16 360 7184
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tot 32 717 14363
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ATT3
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ATT4
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pola_basis update merge-split 1 1
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pola_basis update merge-split 2 1
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pola_basis update merge-split 3 3
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pola_basis update merge-split 4 3
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USE RESTART: 1 LANCZOS_RESTART:1
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EIGEN: 1 0.006445886408227394
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EIGEN: 50 53369.774892709924
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orthonormalize_two_manifolds: basis dimension: 86
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EIGEN: 1 0.0026621714995799317
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EIGEN: 50 38249.09073478801
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orthonormalize_two_manifolds: basis dimension: 115
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EIGEN: 1 0.0016581425556961827
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EIGEN: 50 27278.87726392915
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orthonormalize_two_manifolds: basis dimension: 137
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lanczos_state: 1 1
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lanczos_state: 1 1
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USE RESTART: 1 LANCZOS_RESTART:2
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Routine self_basis_lanczos
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ATT1
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ATT2
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ATT1.0
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ATT1.1
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ATT1.2
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ATT1.3
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ATT1.1.1
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ATT1.1.2
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ATT1.1.3
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ATT1.1.4
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ATT1.1.5
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ATT1.1.6
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ATT1.3.1
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ATT1.5
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ATT1.6
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Planes per process (custom) : nr3t = 32 npp = 16 ncplane = 1024
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Proc/ planes cols G
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1 16 357 7179
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2 16 360 7184
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tot 32 717 14363
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ATT3
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ATT4
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do merge split 1 1
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do merge split 2 1
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do merge split 3 3
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do merge split 4 3
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do merge split 5 5
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USE RESTART: 1 LANCZOS_RESTART:3
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EIGEN: 1 6.8975019676562E-13
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EIGEN: 50 2.956373994133227E-7
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orthonormalize_two_manifolds: basis dimension: 99
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EIGEN: 1 9.147885175697577E-14
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EIGEN: 50 5.739285214937278E-8
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orthonormalize_two_manifolds: basis dimension: 145
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EIGEN: 1 2.173527214610195E-14
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EIGEN: 50 2.1157371170768474E-8
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orthonormalize_two_manifolds: basis dimension: 179
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EIGEN: 1 2.714282167662945E-13
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EIGEN: 50 6.563138828937006E-8
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orthonormalize_two_manifolds: basis dimension: 221
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lanczos_state: 1 1
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lanczos_state: 1 1
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Total number of s vectors: 221
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USE RESTART: 4 LANCZOS_RESTART /=3
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Exchange energy 1 1 -1.6915500334996363
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Exchange energy 2 1 -1.3772671108061427
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Exchange energy 3 1 -1.377267110841976
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Exchange energy 4 1 -1.3772671108166437
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Exchange energy 5 1 -0.04633261007090452
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USE RESTART: 5 LANCZOS_RESTART /=3
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USE RESTART: 6 LANCZOS_RESTART /=3
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PW4GWW COMPLETED
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