mirror of https://gitlab.com/QEF/q-e.git
697 lines
34 KiB
Plaintext
697 lines
34 KiB
Plaintext
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Program PW4GWW v.6.3 starts on 14Dec2018 at 22:17:55
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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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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 & OpenMP), running on 64 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 16
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading data from directory:
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/marconi_scratch/userexternal/pumari00/tmp/si.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 123 123 30 2095 2095 254
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Max 126 126 31 2098 2098 259
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Sum 497 497 121 8385 8385 1021
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Message from routine read_rhog:
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Conversion: K charge Gamma charge
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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 = 8
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lattice parameter (alat) = 10.2600 a.u.
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unit-cell volume = 1080.0456 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 1
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number of electrons = 32.00
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number of Kohn-Sham states= 32
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000
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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 Si read from file:
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/marconi/home/userexternal/pumari00/QE_LAST/develop//pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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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 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 1.00000 Si( 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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
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3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
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5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
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6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 )
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7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
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8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
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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: 4193 G-vectors FFT dimensions: ( 25, 25, 25)
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-5.8356 -1.6936 -1.6936 -1.6936 -1.6936 -1.6936 -1.6935 3.2044
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3.2044 3.2044 3.2044 3.2044 3.2044 6.0789 6.0789 6.0789
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6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 8.6434 8.6434
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8.6434 9.3574 13.7717 13.9854 13.9854 16.1090 16.1090 16.1090
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highest occupied, lowest unoccupied level (ev): 6.0789 6.7558
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MAX_NGM: 130 1048
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BG1 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
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BG2 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
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BG3 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
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V(G=0) = 0.475999213263315
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KS energy: 1 -5.83560506668316
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KS energy: 2 -1.69355912705121
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KS energy: 3 -1.69355912705121
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KS energy: 4 -1.69355142655584
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KS energy: 5 -1.69355142655584
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KS energy: 6 -1.69355142655584
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KS energy: 7 -1.69353424616859
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KS energy: 8 3.20442776691910
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KS energy: 9 3.20442776691910
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KS energy: 10 3.20442776691911
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KS energy: 11 3.20443827790201
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KS energy: 12 3.20443827790200
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KS energy: 13 3.20443827790200
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KS energy: 14 6.07888629841760
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KS energy: 15 6.07888629841761
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KS energy: 16 6.07888629841761
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KS energy: 17 6.75582563393215
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KS energy: 18 6.75582563393216
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KS energy: 19 6.75582798693772
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KS energy: 20 6.75582798693772
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KS energy: 21 6.75582798693773
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KS energy: 22 6.75583349596492
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KS energy: 23 8.64343419702107
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KS energy: 24 8.64343419702108
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KS energy: 25 8.64343419702107
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KS energy: 26 9.35741242579914
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KS energy: 27 13.7716724970379
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KS energy: 28 13.9853570959443
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KS energy: 29 13.9853570959443
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KS energy: 30 16.1089624299217
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KS energy: 31 16.1089625653331
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KS energy: 32 16.1089628152977
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Routine energies_xc : 1 -10.4485040738564
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Routine energies_xc : 2 -10.7978145172359
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Routine energies_xc : 3 -10.7978145172353
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Routine energies_xc : 4 -10.7978130166188
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Routine energies_xc : 5 -10.7978130166154
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Routine energies_xc : 6 -10.7978130166163
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Routine energies_xc : 7 -10.7978095031907
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Routine energies_xc : 8 -10.5663676396241
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Routine energies_xc : 9 -10.5663676396242
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Routine energies_xc : 10 -10.5663676396206
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Routine energies_xc : 11 -10.5663454794279
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Routine energies_xc : 12 -10.5663454794307
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Routine energies_xc : 13 -10.5663454794318
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Routine energies_xc : 14 -11.2462642502820
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Routine energies_xc : 15 -11.2462642502588
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Routine energies_xc : 16 -11.2462642502792
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Routine energies_xc : 17 -9.11113168621507
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Routine energies_xc : 18 -9.11113168621485
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Routine energies_xc : 19 -9.11112940896240
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Routine energies_xc : 20 -9.11112940894490
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Routine energies_xc : 21 -9.11112940895805
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Routine energies_xc : 22 -9.11112351290690
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Routine energies_xc : 23 -10.0491309298117
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Routine energies_xc : 24 -10.0491309298166
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Routine energies_xc : 25 -10.0491309298225
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Routine energies_xc : 26 -10.8380119968911
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Routine energies_xc : 27 -8.08653729915475
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Routine energies_xc : 28 -10.0635018656489
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Routine energies_xc : 29 -10.0635018656740
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Routine energies_xc : 30 -10.5496166822179
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Routine energies_xc : 31 -10.5496074620991
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Routine energies_xc : 32 -10.5496165062649
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Routine energies_h : 1 3.23571940841686
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Routine energies_h : 2 4.18670143282068
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Routine energies_h : 3 4.18670143282151
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Routine energies_h : 4 4.18670422504955
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Routine energies_h : 5 4.18670422504182
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Routine energies_h : 6 4.18670422504303
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Routine energies_h : 7 4.18670986100049
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Routine energies_h : 8 3.49146422664741
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Routine energies_h : 9 3.49146422664885
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Routine energies_h : 10 3.49146422664169
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Routine energies_h : 11 3.49144624519045
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Routine energies_h : 12 3.49144624519870
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Routine energies_h : 13 3.49144624520215
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Routine energies_h : 14 5.26337193907416
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Routine energies_h : 15 5.26337193901917
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Routine energies_h : 16 5.26337193906636
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Routine energies_h : 17 -0.176557551364233
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Routine energies_h : 18 -0.176557551356941
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Routine energies_h : 19 -0.176560076847873
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Routine energies_h : 20 -0.176560076894090
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Routine energies_h : 21 -0.176560076863469
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Routine energies_h : 22 -0.176566660955213
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Routine energies_h : 23 2.21139841120808
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Routine energies_h : 24 2.21139841122108
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Routine energies_h : 25 2.21139841124191
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Routine energies_h : 26 4.95040639538324
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Routine energies_h : 27 -2.52100075369262
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Routine energies_h : 28 2.08601353408378
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Routine energies_h : 29 2.08601353415898
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Routine energies_h : 30 3.77526108059659
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Routine energies_h : 31 3.77522966563979
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Routine energies_h : 32 3.77526155433651
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stop_clock: clock # 15 for h_psi not running
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Transform to real wfcs
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MATRIX BIG1
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NRS 25 25 25
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NRXS 25 25 25
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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:
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Spread 183.162029061035 19.1249976905012
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Spread 287.647569375888 183.162029061035
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Spread 295.679105879591 287.647569375888
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Spread 295.752498360033 295.679105879591
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Spread 295.752871278810 295.752498360033
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Spread 295.752872169275 295.752871278810
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Spread 295.752872171555 295.752872169275
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Spread 295.752872171562 295.752872171555
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Center Wannier: 6.41249930202769 3.84750069942029
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3.84750069942029
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Center Wannier: 8.97749537661297 3.84750069529218
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3.84750069529218
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Center Wannier: 6.41249930594110 1.28250462385788
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1.28250462385788
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Center Wannier: 6.41249930700067 6.41249930330846
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6.41249930330846
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Center Wannier: 1.28249681541838 1.28249681707554
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1.28249681707554
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Center Wannier: 1.28250462367619 3.84750069351428
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3.84750069351428
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Center Wannier: 1.28249681689300 8.97750318365633
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8.97750318365633
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Center Wannier: 8.97750318243865 1.28249681677065
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1.28249681677065
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Center Wannier: 3.84750069684902 3.84750069278610
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3.84750069278610
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Center Wannier: 3.84750069400662 6.41249930537776
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6.41249930537776
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Center Wannier: 8.97749537614632 6.41249930545751
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6.41249930545751
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Center Wannier: 6.41249930478915 8.97749537570314
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8.97749537570314
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Center Wannier: 3.84750069511585 8.97749537584044
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8.97749537584044
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Center Wannier: 1.28250462453887 6.41249930457486
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6.41249930457486
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Center Wannier: 3.84750069526539 1.28250462397890
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1.28250462397890
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Center Wannier: 8.97750318326716 8.97750318361493
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8.97750318361493
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USE RESTART: 1
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Call initialize_fft_custom
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15 15 15
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15 15 15
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Planes per process (custom) : nr3t = 15 nr3p = 4 ncplane = 225
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Proc/ planes cols G
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1 4 31 259
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2 4 30 254
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3 4 30 254
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4 3 30 254
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tot 15 121 1021
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Number of projected orthonormalized plane waves: 81
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FK state: 1 900 130 81
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FK GS 81
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FK state: 2 900 130 81
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FK GS 81
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FK state: 3 900 130 81
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FK GS 81
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FK state: 4 900 130 81
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FK GS 77
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FK state: 5 900 130 81
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FK GS 71
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FK state: 6 900 130 81
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FK GS 44
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FK state: 7 900 130 81
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FK GS 38
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FK state: 8 900 130 81
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FK GS 10
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FK state: 9 900 130 81
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FK GS 15
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FK state: 10 900 130 81
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FK GS 15
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FK state: 11 900 130 81
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FK GS 14
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FK state: 12 900 130 81
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FK GS 14
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FK state: 13 900 130 81
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FK GS 9
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FK state: 14 900 130 81
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FK GS 5
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FK state: 15 900 130 81
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FK GS 7
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FK state: 16 900 130 81
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FK GS 6
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Calculate FK matrix
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f_conduction : 23.68s CPU 2.24s WALL ( 1 calls)
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NUMW_PROD_ALL 100
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ATT1 568
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ATT2 568
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ATT3 568
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ATT4 568
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ATT5 568
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POLARIZABILITY eigen: 1 4.59895980742100
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POLARIZABILITY eigen: 2 4.60045803758258
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POLARIZABILITY eigen: 3 4.69375625824739
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POLARIZABILITY eigen: 4 4.88508355103152
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POLARIZABILITY eigen: 5 4.88809390853696
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POLARIZABILITY eigen: 6 5.19223019449142
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POLARIZABILITY eigen: 7 5.19570925725167
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POLARIZABILITY eigen: 8 5.19690567364832
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POLARIZABILITY eigen: 9 5.19774814475977
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POLARIZABILITY eigen: 10 5.19806793942818
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POLARIZABILITY eigen: 11 5.19887178890312
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POLARIZABILITY eigen: 12 5.70597215614079
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POLARIZABILITY eigen: 13 5.72913752307082
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POLARIZABILITY eigen: 14 5.73010763182776
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POLARIZABILITY eigen: 15 5.73160349832924
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POLARIZABILITY eigen: 16 5.73200123112977
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POLARIZABILITY eigen: 17 5.73246641652447
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POLARIZABILITY eigen: 18 5.73341646549616
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POLARIZABILITY eigen: 19 5.83456235665013
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POLARIZABILITY eigen: 20 5.83606557612798
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POLARIZABILITY eigen: 21 5.83800391980048
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POLARIZABILITY eigen: 22 5.83853803863665
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POLARIZABILITY eigen: 23 5.84003738512927
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POLARIZABILITY eigen: 24 5.84061079198322
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POLARIZABILITY eigen: 25 5.96460259713282
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POLARIZABILITY eigen: 26 5.96671155150013
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POLARIZABILITY eigen: 27 5.96772736148275
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POLARIZABILITY eigen: 28 5.96913723632106
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POLARIZABILITY eigen: 29 5.97050495257606
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POLARIZABILITY eigen: 30 5.97083050546220
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POLARIZABILITY eigen: 31 6.14849320581158
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POLARIZABILITY eigen: 32 6.15157587992501
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POLARIZABILITY eigen: 33 6.15279214537094
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POLARIZABILITY eigen: 34 6.29087318730757
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POLARIZABILITY eigen: 35 6.29550749890973
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POLARIZABILITY eigen: 36 6.29636406654830
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POLARIZABILITY eigen: 37 6.85669587046498
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POLARIZABILITY eigen: 38 6.86124028324535
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POLARIZABILITY eigen: 39 6.86255447256629
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POLARIZABILITY eigen: 40 6.86391202223508
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POLARIZABILITY eigen: 41 6.86514659892734
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POLARIZABILITY eigen: 42 6.86558410956437
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POLARIZABILITY eigen: 43 7.05152374955520
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POLARIZABILITY eigen: 44 7.05387315934943
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POLARIZABILITY eigen: 45 7.05526663095619
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POLARIZABILITY eigen: 46 7.37859572872017
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POLARIZABILITY eigen: 47 7.38406123990767
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POLARIZABILITY eigen: 48 7.38690607285920
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POLARIZABILITY eigen: 49 8.56148993348970
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POLARIZABILITY eigen: 50 8.56559084389708
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POLARIZABILITY eigen: 51 8.56710568233060
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POLARIZABILITY eigen: 52 8.56908677692533
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POLARIZABILITY eigen: 53 8.57097341054949
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POLARIZABILITY eigen: 54 8.57233391052173
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POLARIZABILITY eigen: 55 9.02286959051835
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POLARIZABILITY eigen: 56 9.03110064667600
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POLARIZABILITY eigen: 57 9.57870921569511
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POLARIZABILITY eigen: 58 9.58311192847629
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POLARIZABILITY eigen: 59 9.58626872469227
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POLARIZABILITY eigen: 60 9.58704563413763
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POLARIZABILITY eigen: 61 9.58853526968935
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POLARIZABILITY eigen: 62 9.59075273598981
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POLARIZABILITY eigen: 63 9.78356684502023
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POLARIZABILITY eigen: 64 9.78623776954395
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POLARIZABILITY eigen: 65 9.78806448011286
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POLARIZABILITY eigen: 66 9.78988911179999
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POLARIZABILITY eigen: 67 9.79117036365981
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POLARIZABILITY eigen: 68 9.79160341466826
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POLARIZABILITY eigen: 69 9.90234539562305
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POLARIZABILITY eigen: 70 9.90430258022957
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POLARIZABILITY eigen: 71 9.90595722773421
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POLARIZABILITY eigen: 72 9.90691001627340
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POLARIZABILITY eigen: 73 9.90840261921527
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POLARIZABILITY eigen: 74 9.90889329796567
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POLARIZABILITY eigen: 75 10.9741276639151
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POLARIZABILITY eigen: 76 10.9747818282066
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POLARIZABILITY eigen: 77 10.9762554649120
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POLARIZABILITY eigen: 78 11.3407242376120
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POLARIZABILITY eigen: 79 11.3414370035873
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POLARIZABILITY eigen: 80 11.3427055600294
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POLARIZABILITY eigen: 81 11.3443257607478
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POLARIZABILITY eigen: 82 11.3459924714623
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POLARIZABILITY eigen: 83 11.3465923968739
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POLARIZABILITY eigen: 84 11.4192295684209
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POLARIZABILITY eigen: 85 11.4242006759575
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POLARIZABILITY eigen: 86 11.4256099641524
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POLARIZABILITY eigen: 87 11.4261887647079
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POLARIZABILITY eigen: 88 11.4273071119744
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POLARIZABILITY eigen: 89 11.4283988039896
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POLARIZABILITY eigen: 90 11.5576476796791
|
|
POLARIZABILITY eigen: 91 11.5630353609503
|
|
POLARIZABILITY eigen: 92 11.5654859410924
|
|
POLARIZABILITY eigen: 93 12.7440741722779
|
|
POLARIZABILITY eigen: 94 12.7470038577793
|
|
POLARIZABILITY eigen: 95 12.7496726806390
|
|
POLARIZABILITY eigen: 96 12.7502697867452
|
|
POLARIZABILITY eigen: 97 12.7508480633085
|
|
POLARIZABILITY eigen: 98 12.7522668004483
|
|
POLARIZABILITY eigen: 99 14.0750107540741
|
|
POLARIZABILITY eigen: 100 14.7012834121230
|
|
NGM MAX: 130 1048
|
|
Routine wannier_uterms : start
|
|
NGM MAX: 130 1048
|
|
uterms iiw 1
|
|
uterms jjw 1
|
|
USE RESTART: 2 LANCZOS RESTART:0
|
|
Routine pola_basis_lanczos
|
|
15 15 15
|
|
15 15 15
|
|
|
|
Planes per process (custom) : nr3t = 15 nr3p = 4 ncplane = 225
|
|
|
|
Proc/ planes cols G
|
|
|
|
1 4 31 259
|
|
2 4 30 254
|
|
3 4 30 254
|
|
4 3 30 254
|
|
tot 15 121 1021
|
|
|
|
EIGEN T LOCAL: 1 1 4.400282832431589E-030
|
|
EIGEN T LOCAL: 1 101 22.4880893960114
|
|
pola_basis update merge-split 1 1
|
|
pola_basis update merge-split 2 1
|
|
pola_basis update merge-split 3 1
|
|
pola_basis update merge-split 4 1
|
|
EIGEN T LOCAL: 5 1 4.880369848065886E-030
|
|
EIGEN T LOCAL: 5 101 22.6044856055235
|
|
pola_basis update merge-split 5 5
|
|
pola_basis update merge-split 6 5
|
|
pola_basis update merge-split 7 5
|
|
pola_basis update merge-split 8 5
|
|
EIGEN T LOCAL: 9 1 1.954576379352257E-030
|
|
EIGEN T LOCAL: 9 101 22.5290856546960
|
|
pola_basis update merge-split 9 9
|
|
pola_basis update merge-split 10 9
|
|
pola_basis update merge-split 11 9
|
|
pola_basis update merge-split 12 9
|
|
EIGEN T LOCAL: 13 1 2.840645586018841E-030
|
|
EIGEN T LOCAL: 13 101 22.5655068006677
|
|
pola_basis update merge-split 13 13
|
|
pola_basis update merge-split 14 13
|
|
pola_basis update merge-split 15 13
|
|
pola_basis update merge-split 16 13
|
|
USE RESTART: 2 LANCZOS_RESTART:1
|
|
EIGEN GLOBAL: 1 -2.760832888944469E-054
|
|
EIGEN GLOBAL: 101 486.239650261461
|
|
orthonormalize_two_manifolds: basis dimension: 43
|
|
EIGEN GLOBAL: 1 -6.679988317338830E-059
|
|
EIGEN GLOBAL: 101 478.845911578028
|
|
orthonormalize_two_manifolds: basis dimension: 60
|
|
EIGEN GLOBAL: 1 1.884420398520843E-058
|
|
EIGEN GLOBAL: 101 484.843212535238
|
|
orthonormalize_two_manifolds: basis dimension: 79
|
|
EIGEN GLOBAL: 1 -9.998168145494961E-057
|
|
EIGEN GLOBAL: 101 495.040974652280
|
|
orthonormalize_two_manifolds: basis dimension: 98
|
|
EIGEN GLOBAL: 1 4.071883306728242E-059
|
|
EIGEN GLOBAL: 101 469.328412191682
|
|
orthonormalize_two_manifolds: basis dimension: 115
|
|
EIGEN GLOBAL: 1 -1.177012573076562E-057
|
|
EIGEN GLOBAL: 101 475.448628000715
|
|
orthonormalize_two_manifolds: basis dimension: 133
|
|
EIGEN GLOBAL: 1 1.266324540858388E-059
|
|
EIGEN GLOBAL: 101 422.778977182752
|
|
orthonormalize_two_manifolds: basis dimension: 145
|
|
EIGEN GLOBAL: 1 -1.078582745433357E-062
|
|
EIGEN GLOBAL: 101 431.993528065648
|
|
orthonormalize_two_manifolds: basis dimension: 159
|
|
EIGEN GLOBAL: 1 5.492264780144082E-058
|
|
EIGEN GLOBAL: 101 427.879643475457
|
|
orthonormalize_two_manifolds: basis dimension: 172
|
|
EIGEN GLOBAL: 1 4.618069713750413E-057
|
|
EIGEN GLOBAL: 101 446.140284947048
|
|
orthonormalize_two_manifolds: basis dimension: 188
|
|
EIGEN GLOBAL: 1 -2.031661674769384E-058
|
|
EIGEN GLOBAL: 101 416.712276301212
|
|
orthonormalize_two_manifolds: basis dimension: 203
|
|
EIGEN GLOBAL: 1 -4.931546761997841E-054
|
|
EIGEN GLOBAL: 101 425.226581379331
|
|
orthonormalize_two_manifolds: basis dimension: 217
|
|
EIGEN GLOBAL: 1 1.631857622198510E-053
|
|
EIGEN GLOBAL: 101 321.656678776017
|
|
orthonormalize_two_manifolds: basis dimension: 228
|
|
EIGEN GLOBAL: 1 8.171358198641295E-055
|
|
EIGEN GLOBAL: 101 356.669037501091
|
|
orthonormalize_two_manifolds: basis dimension: 238
|
|
EIGEN GLOBAL: 1 -5.729590263338599E-058
|
|
EIGEN GLOBAL: 101 334.391268886452
|
|
orthonormalize_two_manifolds: basis dimension: 248
|
|
TOTAL NUMBER OF GLOBAL T VECTORS: 248
|
|
lanczos_state: 1 1
|
|
USE RESTART: 2 LANCZOS_RESTART:2
|
|
Routine self_basis_lanczos
|
|
15 15 15
|
|
15 15 15
|
|
|
|
Planes per process (custom) : nr3t = 15 nr3p = 4 ncplane = 225
|
|
|
|
Proc/ planes cols G
|
|
|
|
1 4 31 259
|
|
2 4 30 254
|
|
3 4 30 254
|
|
4 3 30 254
|
|
tot 15 121 1021
|
|
|
|
EIGEN S LOCAL: 1 1 3.989208215956037E-005
|
|
EIGEN S LOCAL: 1 101 0.226652510586673
|
|
EIGEN S LOCAL: 5 1 8.173154739355191E-006
|
|
EIGEN S LOCAL: 5 101 0.228679107934684
|
|
EIGEN S LOCAL: 9 1 1.052136116013939E-005
|
|
EIGEN S LOCAL: 9 101 0.227545548292690
|
|
EIGEN S LOCAL: 13 1 2.487832520272122E-006
|
|
EIGEN S LOCAL: 13 101 0.227452152314486
|
|
EIGEN S LOCAL: 17 1 1.144254270701505E-005
|
|
EIGEN S LOCAL: 17 101 0.227617097044748
|
|
EIGEN S LOCAL: 21 1 1.501745040184014E-005
|
|
EIGEN S LOCAL: 21 101 0.227323463415431
|
|
EIGEN S LOCAL: 25 1 2.214068420008975E-005
|
|
EIGEN S LOCAL: 25 101 0.226687640943910
|
|
EIGEN S LOCAL: 29 1 1.935925194786299E-005
|
|
EIGEN S LOCAL: 29 101 0.226628135644597
|
|
self_basis : 28.60s CPU 2.03s WALL ( 1 calls)
|
|
sl_loop : 27.88s CPU 1.97s WALL ( 8 calls)
|
|
USE RESTART: 2 LANCZOS_RESTART:3
|
|
EIGEN GLOBAL: 1 1.436438512491372E-012
|
|
EIGEN GLOBAL: 101 8.528221672214116E-004
|
|
orthonormalize_two_manifolds: basis dimension: 115
|
|
EIGEN GLOBAL: 1 1.657730095105502E-012
|
|
EIGEN GLOBAL: 101 5.174166288922544E-004
|
|
orthonormalize_two_manifolds: basis dimension: 127
|
|
EIGEN GLOBAL: 1 1.977438073069155E-011
|
|
EIGEN GLOBAL: 101 4.881654355172325E-004
|
|
orthonormalize_two_manifolds: basis dimension: 137
|
|
EIGEN GLOBAL: 1 4.629448592950937E-012
|
|
EIGEN GLOBAL: 101 4.503779935622548E-004
|
|
orthonormalize_two_manifolds: basis dimension: 146
|
|
EIGEN GLOBAL: 1 9.476327222774338E-012
|
|
EIGEN GLOBAL: 101 3.752716792387548E-004
|
|
orthonormalize_two_manifolds: basis dimension: 155
|
|
EIGEN GLOBAL: 1 1.593758513100019E-011
|
|
EIGEN GLOBAL: 101 4.692013571662051E-004
|
|
orthonormalize_two_manifolds: basis dimension: 163
|
|
EIGEN GLOBAL: 1 3.428001918810986E-011
|
|
EIGEN GLOBAL: 101 3.581464341807010E-004
|
|
orthonormalize_two_manifolds: basis dimension: 177
|
|
EIGEN GLOBAL: 1 1.852553875267752E-011
|
|
EIGEN GLOBAL: 101 3.006495949946641E-004
|
|
orthonormalize_two_manifolds: basis dimension: 190
|
|
EIGEN GLOBAL: 1 4.441291640576244E-011
|
|
EIGEN GLOBAL: 101 3.209185965661853E-004
|
|
orthonormalize_two_manifolds: basis dimension: 201
|
|
EIGEN GLOBAL: 1 1.387370698449709E-012
|
|
EIGEN GLOBAL: 101 3.040409696757827E-004
|
|
orthonormalize_two_manifolds: basis dimension: 213
|
|
EIGEN GLOBAL: 1 9.748112959299161E-013
|
|
EIGEN GLOBAL: 101 2.310698143764341E-004
|
|
orthonormalize_two_manifolds: basis dimension: 221
|
|
EIGEN GLOBAL: 1 1.060416303194630E-012
|
|
EIGEN GLOBAL: 101 1.352318284805272E-004
|
|
orthonormalize_two_manifolds: basis dimension: 228
|
|
EIGEN GLOBAL: 1 1.844607055702705E-011
|
|
EIGEN GLOBAL: 101 1.645881834748785E-004
|
|
orthonormalize_two_manifolds: basis dimension: 238
|
|
EIGEN GLOBAL: 1 3.214963192224026E-011
|
|
EIGEN GLOBAL: 101 1.411330472723531E-004
|
|
orthonormalize_two_manifolds: basis dimension: 246
|
|
EIGEN GLOBAL: 1 1.466788780118601E-011
|
|
EIGEN GLOBAL: 101 1.659717953253858E-004
|
|
orthonormalize_two_manifolds: basis dimension: 255
|
|
EIGEN GLOBAL: 1 2.104299613656073E-011
|
|
EIGEN GLOBAL: 101 3.320621599252115E-004
|
|
orthonormalize_two_manifolds: basis dimension: 265
|
|
EIGEN GLOBAL: 1 1.954770517908213E-011
|
|
EIGEN GLOBAL: 101 2.867063342960830E-004
|
|
orthonormalize_two_manifolds: basis dimension: 274
|
|
EIGEN GLOBAL: 1 2.221350029807296E-011
|
|
EIGEN GLOBAL: 101 2.998355853404281E-004
|
|
orthonormalize_two_manifolds: basis dimension: 282
|
|
EIGEN GLOBAL: 1 2.464797210095617E-011
|
|
EIGEN GLOBAL: 101 2.303524791264964E-004
|
|
orthonormalize_two_manifolds: basis dimension: 289
|
|
EIGEN GLOBAL: 1 1.750915400510959E-011
|
|
EIGEN GLOBAL: 101 2.040854007195806E-004
|
|
orthonormalize_two_manifolds: basis dimension: 297
|
|
EIGEN GLOBAL: 1 7.164261431073943E-012
|
|
EIGEN GLOBAL: 101 2.340869095945888E-004
|
|
orthonormalize_two_manifolds: basis dimension: 303
|
|
EIGEN GLOBAL: 1 2.363079494874371E-011
|
|
EIGEN GLOBAL: 101 4.974126884510908E-005
|
|
orthonormalize_two_manifolds: basis dimension: 310
|
|
EIGEN GLOBAL: 1 2.240896049420567E-011
|
|
EIGEN GLOBAL: 101 5.013589252167481E-005
|
|
orthonormalize_two_manifolds: basis dimension: 317
|
|
EIGEN GLOBAL: 1 2.222305157092328E-011
|
|
EIGEN GLOBAL: 101 3.988503417896216E-005
|
|
orthonormalize_two_manifolds: basis dimension: 323
|
|
EIGEN GLOBAL: 1 2.162582307695202E-011
|
|
EIGEN GLOBAL: 101 6.878752322411882E-005
|
|
orthonormalize_two_manifolds: basis dimension: 327
|
|
EIGEN GLOBAL: 1 1.065271592734482E-011
|
|
EIGEN GLOBAL: 101 1.067721772088393E-004
|
|
orthonormalize_two_manifolds: basis dimension: 328
|
|
EIGEN GLOBAL: 1 4.242163127901506E-011
|
|
EIGEN GLOBAL: 101 1.964793518595724E-004
|
|
orthonormalize_two_manifolds: basis dimension: 340
|
|
EIGEN GLOBAL: 1 3.214304909786771E-011
|
|
EIGEN GLOBAL: 101 1.635600136375674E-004
|
|
orthonormalize_two_manifolds: basis dimension: 350
|
|
EIGEN GLOBAL: 1 3.194942988873734E-011
|
|
EIGEN GLOBAL: 101 4.218495124992403E-005
|
|
orthonormalize_two_manifolds: basis dimension: 362
|
|
EIGEN GLOBAL: 1 1.216035417110163E-011
|
|
EIGEN GLOBAL: 101 4.388690707309375E-005
|
|
orthonormalize_two_manifolds: basis dimension: 374
|
|
EIGEN GLOBAL: 1 2.151701063651237E-011
|
|
EIGEN GLOBAL: 101 3.683555359037097E-005
|
|
orthonormalize_two_manifolds: basis dimension: 386
|
|
TOTAL NUMBER OF GLOBAL S VECTORS: 386
|
|
lanczos_state: 1 1
|
|
USE RESTART: 3 LANCZOS_RESTART /=2,3
|
|
Routine calculate_wing
|
|
ATT0.1
|
|
ATT0.2
|
|
ATT1
|
|
ATT2
|
|
ATT3
|
|
ATT4
|
|
Exchange energy 1 1 -1.23031460941134
|
|
Exchange energy 2 1 -1.14541693176661
|
|
Exchange energy 3 1 -1.14541693176719
|
|
Exchange energy 4 1 -1.14541707664411
|
|
Exchange energy 5 1 -1.14541707664386
|
|
Exchange energy 6 1 -1.14541707664374
|
|
Exchange energy 7 1 -1.14541729977065
|
|
Exchange energy 8 1 -1.00398930281509
|
|
Exchange energy 9 1 -1.00398930281551
|
|
Exchange energy 10 1 -1.00398930281356
|
|
Exchange energy 11 1 -1.00398754892874
|
|
Exchange energy 12 1 -1.00398754893013
|
|
Exchange energy 13 1 -1.00398754892940
|
|
Exchange energy 14 1 -1.03946632436196
|
|
Exchange energy 15 1 -1.03946632435937
|
|
Exchange energy 16 1 -1.03946632436112
|
|
Exchange energy 17 1 -0.300975416205380
|
|
Exchange energy 18 1 -0.300975416204987
|
|
Exchange energy 19 1 -0.300975482246717
|
|
Exchange energy 20 1 -0.300975482245050
|
|
Exchange energy 21 1 -0.300975482245145
|
|
Exchange energy 22 1 -0.300975620660011
|
|
Exchange energy 23 1 -0.364683304508648
|
|
Exchange energy 24 1 -0.364683304508195
|
|
Exchange energy 25 1 -0.364683304510821
|
|
Exchange energy 26 1 -0.369172857115859
|
|
Exchange energy 27 1 -0.164294229296755
|
|
Exchange energy 28 1 -0.298192990760610
|
|
Exchange energy 29 1 -0.298192990761015
|
|
Exchange energy 30 1 -0.283042733219488
|
|
Exchange energy 31 1 -0.283042201703363
|
|
Exchange energy 32 1 -0.283042776874975
|
|
USE RESTART: 4 LANCZOS_RESTART /=2,3
|
|
USE RESTART: 5 LANCZOS_RESTART /=2,3
|
|
PW4GWW COMPLETED
|
|
produce_wann : 400.17s CPU 84.66s WALL ( 1 calls)
|
|
f_conduction : 23.68s CPU 2.24s WALL ( 1 calls)
|
|
o_bands : 3.36s CPU 0.27s WALL ( 1 calls)
|
|
pola_basis : 16.39s CPU 1.18s WALL ( 1 calls)
|
|
global_pola : 66.24s CPU 5.29s WALL ( 1 calls)
|
|
self_basis : 28.60s CPU 2.03s WALL ( 1 calls)
|
|
cft3t : 24.48s CPU 1.59s WALL ( 3975 calls)
|
|
h_psi : 161.80s CPU 10.60s WALL ( 61 calls)
|
|
fft : 5.92s CPU 0.41s WALL ( 518 calls)
|
|
fftw : 138.32s CPU 8.84s WALL ( 20539 calls)
|
|
davcio : 27.51s CPU 3.50s WALL ( 17904 calls)
|
|
global_self : 182.92s CPU 13.30s WALL ( 1 calls)
|
|
lanczos_stat : 201.65s CPU 14.94s WALL ( 2 calls)
|