mirror of https://gitlab.com/QEF/q-e.git
723 lines
25 KiB
Plaintext
723 lines
25 KiB
Plaintext
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Program PW4GWW v.4.3.2 starts on 16Sep2011 at 15:41:11
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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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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 247 247 60 4191 4191 508
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Max 250 250 61 4194 4194 513
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Sum 497 497 121 8385 8385 1021
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Tot 249 249 61
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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 = 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 = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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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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./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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No symmetry 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 -1.6935 -1.6935 -1.6935 -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: 257 2096
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BG1 1. 0. 0.
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BG2 0. 1. 0.
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BG3 0. 0. 1.
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KS energy: 1 -5.8356033220326715
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KS energy: 2 -1.6935558290694306
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KS energy: 3 -1.6935558290694286
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KS energy: 4 -1.6935489410967548
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KS energy: 5 -1.693548941096752
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KS energy: 6 -1.6935489410967537
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KS energy: 7 -1.6935357123402044
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KS energy: 8 3.2044284987117218
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KS energy: 9 3.2044284987117164
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KS energy: 10 3.2044284987117204
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KS energy: 11 3.2044411658343046
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KS energy: 12 3.2044411658343073
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KS energy: 13 3.2044411658343046
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KS energy: 14 6.078888770939703
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KS energy: 15 6.078888770939716
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KS energy: 16 6.078888770939716
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KS energy: 17 6.755825924332917
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KS energy: 18 6.755825924332914
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KS energy: 19 6.755828472912578
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KS energy: 20 6.755828472912574
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KS energy: 21 6.755828472912568
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KS energy: 22 6.7558347917461745
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KS energy: 23 8.643435545841141
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KS energy: 24 8.643435545841163
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KS energy: 25 8.643435545841164
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KS energy: 26 9.357414965881647
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KS energy: 27 13.771672441221629
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KS energy: 28 13.98535828161839
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KS energy: 29 13.985358281618696
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KS energy: 30 16.10896393535077
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KS energy: 31 16.108963940160056
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KS energy: 32 16.1090118777345
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Routine energies_xc : 1 -10.44850385724432
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Routine energies_xc : 2 -10.7978145091816
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Routine energies_xc : 3 -10.797814508327225
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Routine energies_xc : 4 -10.797813202735759
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Routine energies_xc : 5 -10.797813203772943
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Routine energies_xc : 6 -10.79781319856813
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Routine energies_xc : 7 -10.797809440063968
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Routine energies_xc : 8 -10.566367456762904
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Routine energies_xc : 9 -10.566367462660569
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Routine energies_xc : 10 -10.566367456545704
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Routine energies_xc : 11 -10.566345478009856
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Routine energies_xc : 12 -10.566345479947683
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Routine energies_xc : 13 -10.566345479801747
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Routine energies_xc : 14 -11.24626496686803
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Routine energies_xc : 15 -11.246264968642874
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Routine energies_xc : 16 -11.246264968020183
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Routine energies_xc : 17 -9.111130764831543
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Routine energies_xc : 18 -9.11113076519486
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Routine energies_xc : 19 -9.111128308372855
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Routine energies_xc : 20 -9.111128308312988
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Routine energies_xc : 21 -9.111128309149066
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Routine energies_xc : 22 -9.111122187458214
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Routine energies_xc : 23 -10.049130233469361
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Routine energies_xc : 24 -10.049130232376065
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Routine energies_xc : 25 -10.049130232987487
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Routine energies_xc : 26 -10.838011907482208
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Routine energies_xc : 27 -8.086536671857779
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Routine energies_xc : 28 -10.06350145738799
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Routine energies_xc : 29 -10.063501459121285
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Routine energies_xc : 30 -10.549616226735079
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Routine energies_xc : 31 -10.549616194856629
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Routine energies_xc : 32 -10.549555740044946
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Routine energies_h : 1 3.235720382037882
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Routine energies_h : 2 4.186704075955013
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Routine energies_h : 3 4.18670407319588
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Routine energies_h : 4 4.186706320825397
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Routine energies_h : 5 4.186706322786992
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Routine energies_h : 6 4.186706312702618
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Routine energies_h : 7 4.1867085366084895
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Routine energies_h : 8 3.491464472844262
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Routine energies_h : 9 3.4914644877893473
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Routine energies_h : 10 3.4914644723243833
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Routine energies_h : 11 3.4914484144041618
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Routine energies_h : 12 3.491448419285038
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Routine energies_h : 13 3.4914484189288824
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Routine energies_h : 14 5.263374843475083
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Routine energies_h : 15 5.263374847259217
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Routine energies_h : 16 5.26337484888803
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Routine energies_h : 17 -0.17655865048358635
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Routine energies_h : 18 -0.1765586496329225
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Routine energies_h : 19 -0.17656109155127972
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Routine energies_h : 20 -0.1765610921393172
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Routine energies_h : 21 -0.1765610896590573
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Routine energies_h : 22 -0.17656755742229077
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Routine energies_h : 23 2.2113987104484614
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Routine energies_h : 24 2.2113987073613273
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Routine energies_h : 25 2.211398709287317
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Routine energies_h : 26 4.9504082856646985
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Routine energies_h : 27 -2.5210012342390145
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Routine energies_h : 28 2.0860140358629624
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Routine energies_h : 29 2.086014040231119
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Routine energies_h : 30 3.7752618740087365
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Routine energies_h : 31 3.7752618049992956
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Routine energies_h : 32 3.775229684682949
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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 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: 24.81538497893445
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Spread 174.05691050008613 24.81538497893445 32 16
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Spread 268.99207233149474 174.05691050008613 32 16
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Spread 295.2878829540973 268.99207233149474 32 16
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Spread 295.7508574649272 295.2878829540973 32 16
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Spread 295.75284395478855 295.7508574649272 32 16
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Spread 295.7528496113602 295.75284395478855 32 16
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Spread 295.7528496254997 295.7528496113602 32 16
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Spread 295.75284962552126 295.7528496254997 32 16
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Center Wannier: 8.977495767232838 6.4124994284654475 6.4124994284654475
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Center Wannier: 6.412499429907659 6.4124994311053864 6.4124994311053864
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Center Wannier: 1.2824965413775125 1.282496535806233 1.282496535806233
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Center Wannier: 8.977503464016207 1.2824965390045142 1.2824965390045142
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Center Wannier: 3.8475005692369324 6.412499429416136 6.412499429416136
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Center Wannier: 1.2825042253244352 3.8475005704944425 3.8475005704944425
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Center Wannier: 6.4124994298070925 8.977495771775075 8.977495771775075
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Center Wannier: 8.97750346252367 8.97750346250972 8.97750346250972
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Center Wannier: 6.412499426601353 3.8475005699364444 3.8475005699364444
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Center Wannier: 1.2825042312349062 6.41249943605621 6.41249943605621
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Center Wannier: 8.977495775296301 3.8475005697118165 3.8475005697118165
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Center Wannier: 3.84750056980773 1.2825042305117622 1.2825042305117622
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Center Wannier: 3.847500569944101 8.977495767979606 8.977495767979606
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Center Wannier: 6.412499434256051 1.2825042290336968 1.2825042290336968
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Center Wannier: 1.2824965381366529 8.977503465128347 8.977503465128347
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Center Wannier: 3.8475005673763114 3.847500568373926 3.847500568373926
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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 = 15 npp = 8 ncplane = 225
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Proc/ planes cols G
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1 8 61 513
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2 7 60 508
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tot 15 121 1021
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ATT3
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ATT4
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Number of projected orthonormalized plane waves: 81
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FK state: 1 1800 257 81
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FK GS 81
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FK state: 2 1800 257 81
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FK GS 81
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FK state: 3 1800 257 81
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FK GS 81
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FK state: 4 1800 257 81
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FK GS 79
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FK state: 5 1800 257 81
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FK GS 66
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FK state: 6 1800 257 81
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FK GS 44
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FK state: 7 1800 257 81
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FK GS 35
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FK state: 8 1800 257 81
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FK GS 10
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FK state: 9 1800 257 81
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FK GS 16
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FK state: 10 1800 257 81
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FK GS 16
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FK state: 11 1800 257 81
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FK GS 11
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FK state: 12 1800 257 81
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FK GS 12
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FK state: 13 1800 257 81
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FK GS 16
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FK state: 14 1800 257 81
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FK GS 8
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FK state: 15 1800 257 81
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FK GS 5
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FK state: 16 1800 257 81
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FK GS 4
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Calculate FK matrix
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ATT1 565
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ATT2 565
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ATT3 565
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ATT4 565
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ATT5 565
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POLARIZABILITY eigen: 1 4.598927035682637
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POLARIZABILITY eigen: 2 4.5995982107520526
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POLARIZABILITY eigen: 3 4.695003658671135
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POLARIZABILITY eigen: 4 4.885952814853772
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POLARIZABILITY eigen: 5 4.8879374225240095
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POLARIZABILITY eigen: 6 5.193870019099938
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POLARIZABILITY eigen: 7 5.195567217701443
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POLARIZABILITY eigen: 8 5.197019276691524
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POLARIZABILITY eigen: 9 5.197815418288458
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POLARIZABILITY eigen: 10 5.19830921851353
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POLARIZABILITY eigen: 11 5.19853502166394
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POLARIZABILITY eigen: 12 5.704967980995052
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POLARIZABILITY eigen: 13 5.728988746177183
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POLARIZABILITY eigen: 14 5.730544029796606
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POLARIZABILITY eigen: 15 5.731558061004314
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POLARIZABILITY eigen: 16 5.731945167889938
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POLARIZABILITY eigen: 17 5.733304791856477
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POLARIZABILITY eigen: 18 5.733497081573247
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POLARIZABILITY eigen: 19 5.8281381582586285
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POLARIZABILITY eigen: 20 5.833952059197756
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POLARIZABILITY eigen: 21 5.83608324746853
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POLARIZABILITY eigen: 22 5.838728798384911
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POLARIZABILITY eigen: 23 5.839088597167535
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POLARIZABILITY eigen: 24 5.840478509887464
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POLARIZABILITY eigen: 25 5.960888163310795
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POLARIZABILITY eigen: 26 5.9638169689781115
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POLARIZABILITY eigen: 27 5.966403691268347
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POLARIZABILITY eigen: 28 5.967610906968966
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POLARIZABILITY eigen: 29 5.9697791238653615
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POLARIZABILITY eigen: 30 5.971153906734182
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POLARIZABILITY eigen: 31 6.147793675046685
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POLARIZABILITY eigen: 32 6.150136384911021
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POLARIZABILITY eigen: 33 6.152092069233019
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POLARIZABILITY eigen: 34 6.292902961472278
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POLARIZABILITY eigen: 35 6.295148768242601
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POLARIZABILITY eigen: 36 6.29867316363637
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POLARIZABILITY eigen: 37 6.854196987525375
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POLARIZABILITY eigen: 38 6.858636651757742
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POLARIZABILITY eigen: 39 6.86000219635342
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POLARIZABILITY eigen: 40 6.8634599774065705
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POLARIZABILITY eigen: 41 6.863776449269174
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POLARIZABILITY eigen: 42 6.865821367175406
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POLARIZABILITY eigen: 43 7.05144470537306
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POLARIZABILITY eigen: 44 7.0532768118136255
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POLARIZABILITY eigen: 45 7.0545629421216836
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POLARIZABILITY eigen: 46 7.3765273822594075
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POLARIZABILITY eigen: 47 7.382008798329148
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POLARIZABILITY eigen: 48 7.384318267840873
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POLARIZABILITY eigen: 49 8.561905310019913
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POLARIZABILITY eigen: 50 8.564197662580266
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POLARIZABILITY eigen: 51 8.567194511905935
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POLARIZABILITY eigen: 52 8.567978829675294
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POLARIZABILITY eigen: 53 8.57240085403517
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POLARIZABILITY eigen: 54 8.574531775035148
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POLARIZABILITY eigen: 55 9.026151706664617
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POLARIZABILITY eigen: 56 9.028839718776045
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POLARIZABILITY eigen: 57 9.5778551618052
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POLARIZABILITY eigen: 58 9.582093542077512
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POLARIZABILITY eigen: 59 9.586132456993226
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POLARIZABILITY eigen: 60 9.586734641336037
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POLARIZABILITY eigen: 61 9.588359345639429
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POLARIZABILITY eigen: 62 9.589299615917863
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POLARIZABILITY eigen: 63 9.781240236356705
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POLARIZABILITY eigen: 64 9.78533200697731
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POLARIZABILITY eigen: 65 9.786378540637827
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POLARIZABILITY eigen: 66 9.787323976214893
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POLARIZABILITY eigen: 67 9.78997763821889
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POLARIZABILITY eigen: 68 9.79191457291357
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POLARIZABILITY eigen: 69 9.901639518511129
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POLARIZABILITY eigen: 70 9.902111460633332
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POLARIZABILITY eigen: 71 9.905898379860695
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POLARIZABILITY eigen: 72 9.907872476816394
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POLARIZABILITY eigen: 73 9.908609580618734
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POLARIZABILITY eigen: 74 9.90919915675229
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POLARIZABILITY eigen: 75 10.97112698757299
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POLARIZABILITY eigen: 76 10.97299005675417
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POLARIZABILITY eigen: 77 10.97532263356922
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POLARIZABILITY eigen: 78 11.338482846124371
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POLARIZABILITY eigen: 79 11.340983036589499
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POLARIZABILITY eigen: 80 11.34375021314846
|
|
POLARIZABILITY eigen: 81 11.344702626817377
|
|
POLARIZABILITY eigen: 82 11.345362018730857
|
|
POLARIZABILITY eigen: 83 11.346897774151522
|
|
POLARIZABILITY eigen: 84 11.417646619666385
|
|
POLARIZABILITY eigen: 85 11.422071247011395
|
|
POLARIZABILITY eigen: 86 11.424269340134522
|
|
POLARIZABILITY eigen: 87 11.425284132482975
|
|
POLARIZABILITY eigen: 88 11.427148625171654
|
|
POLARIZABILITY eigen: 89 11.428748455860376
|
|
POLARIZABILITY eigen: 90 11.55848085161836
|
|
POLARIZABILITY eigen: 91 11.56406907723224
|
|
POLARIZABILITY eigen: 92 11.565444981476354
|
|
POLARIZABILITY eigen: 93 12.74207432267292
|
|
POLARIZABILITY eigen: 94 12.743316248715523
|
|
POLARIZABILITY eigen: 95 12.746483157800068
|
|
POLARIZABILITY eigen: 96 12.749832543115009
|
|
POLARIZABILITY eigen: 97 12.75092000987885
|
|
POLARIZABILITY eigen: 98 12.752438073134908
|
|
POLARIZABILITY eigen: 99 14.075608511079277
|
|
POLARIZABILITY eigen: 100 14.700259962320565
|
|
NGM MAX: 257 2096
|
|
Routine wannier_uterms : start
|
|
NGM MAX: 257 2096
|
|
uterms iiw 1
|
|
uterms jjw 1
|
|
USE RESTART: 1 LANCZOS RESTART:0
|
|
Routine pola_basis_lanczos
|
|
ATT1
|
|
ATT2
|
|
ATT1.0
|
|
ATT1.1
|
|
ATT1.2
|
|
ATT1.3
|
|
ATT1.1.1
|
|
ATT1.1.2
|
|
ATT1.1.3
|
|
ATT1.1.4
|
|
ATT1.1.5
|
|
ATT1.1.6
|
|
ATT1.3.1
|
|
ATT1.5
|
|
ATT1.6
|
|
|
|
Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225
|
|
|
|
Proc/ planes cols G
|
|
|
|
1 8 61 513
|
|
2 7 60 508
|
|
tot 15 121 1021
|
|
|
|
ATT3
|
|
ATT4
|
|
pola_basis update merge-split 1 1
|
|
pola_basis update merge-split 2 1
|
|
pola_basis update merge-split 3 3
|
|
pola_basis update merge-split 4 3
|
|
pola_basis update merge-split 5 5
|
|
pola_basis update merge-split 6 5
|
|
pola_basis update merge-split 7 7
|
|
pola_basis update merge-split 8 7
|
|
pola_basis update merge-split 9 9
|
|
pola_basis update merge-split 10 9
|
|
pola_basis update merge-split 11 11
|
|
pola_basis update merge-split 12 11
|
|
pola_basis update merge-split 13 13
|
|
pola_basis update merge-split 14 13
|
|
pola_basis update merge-split 15 15
|
|
pola_basis update merge-split 16 15
|
|
USE RESTART: 1 LANCZOS_RESTART:1
|
|
EIGEN: 1 4.1760230431089274E-53
|
|
EIGEN: 101 486.6384417643854
|
|
orthonormalize_two_manifolds: basis dimension: 43
|
|
EIGEN: 1 -6.529409536497316E-55
|
|
EIGEN: 101 497.4334737618588
|
|
orthonormalize_two_manifolds: basis dimension: 62
|
|
EIGEN: 1 -4.459507139811527E-59
|
|
EIGEN: 101 489.64342563001173
|
|
orthonormalize_two_manifolds: basis dimension: 80
|
|
EIGEN: 1 -1.6947984362944375E-53
|
|
EIGEN: 101 479.03580884134254
|
|
orthonormalize_two_manifolds: basis dimension: 99
|
|
EIGEN: 1 3.421734181794452E-60
|
|
EIGEN: 101 476.2206199521778
|
|
orthonormalize_two_manifolds: basis dimension: 116
|
|
EIGEN: 1 1.0148165707690771E-56
|
|
EIGEN: 101 463.09325503989703
|
|
orthonormalize_two_manifolds: basis dimension: 133
|
|
EIGEN: 1 -9.627077191019179E-58
|
|
EIGEN: 101 425.95081139271423
|
|
orthonormalize_two_manifolds: basis dimension: 146
|
|
EIGEN: 1 3.178417267694947E-58
|
|
EIGEN: 101 449.49817695514616
|
|
orthonormalize_two_manifolds: basis dimension: 161
|
|
EIGEN: 1 8.130744265311063E-56
|
|
EIGEN: 101 427.7989453084153
|
|
orthonormalize_two_manifolds: basis dimension: 176
|
|
EIGEN: 1 3.94686406344037E-56
|
|
EIGEN: 101 413.04448920390826
|
|
orthonormalize_two_manifolds: basis dimension: 188
|
|
EIGEN: 1 -6.561279844676379E-56
|
|
EIGEN: 101 422.4578537606161
|
|
orthonormalize_two_manifolds: basis dimension: 203
|
|
EIGEN: 1 2.0670265669316944E-53
|
|
EIGEN: 101 420.7951830838149
|
|
orthonormalize_two_manifolds: basis dimension: 217
|
|
EIGEN: 1 -1.6344036529359043E-55
|
|
EIGEN: 101 360.40843455499913
|
|
orthonormalize_two_manifolds: basis dimension: 228
|
|
EIGEN: 1 3.2575472392282437E-55
|
|
EIGEN: 101 348.06405157703165
|
|
orthonormalize_two_manifolds: basis dimension: 238
|
|
EIGEN: 1 8.041799587555183E-53
|
|
EIGEN: 101 358.04357300032245
|
|
orthonormalize_two_manifolds: basis dimension: 247
|
|
lanczos_state: 1 1
|
|
lanczos_state: 1 1
|
|
USE RESTART: 1 LANCZOS_RESTART:2
|
|
Routine self_basis_lanczos
|
|
ATT1
|
|
ATT2
|
|
ATT1.0
|
|
ATT1.1
|
|
ATT1.2
|
|
ATT1.3
|
|
ATT1.1.1
|
|
ATT1.1.2
|
|
ATT1.1.3
|
|
ATT1.1.4
|
|
ATT1.1.5
|
|
ATT1.1.6
|
|
ATT1.3.1
|
|
ATT1.5
|
|
ATT1.6
|
|
|
|
Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225
|
|
|
|
Proc/ planes cols G
|
|
|
|
1 8 61 513
|
|
2 7 60 508
|
|
tot 15 121 1021
|
|
|
|
ATT3
|
|
ATT4
|
|
do merge split 1 1
|
|
do merge split 2 1
|
|
do merge split 3 3
|
|
do merge split 4 3
|
|
do merge split 5 5
|
|
do merge split 6 5
|
|
do merge split 7 7
|
|
do merge split 8 7
|
|
do merge split 9 9
|
|
do merge split 10 9
|
|
do merge split 11 11
|
|
do merge split 12 11
|
|
do merge split 13 13
|
|
do merge split 14 13
|
|
do merge split 15 15
|
|
do merge split 16 15
|
|
do merge split 17 17
|
|
do merge split 18 17
|
|
do merge split 19 19
|
|
do merge split 20 19
|
|
do merge split 21 21
|
|
do merge split 22 21
|
|
do merge split 23 23
|
|
do merge split 24 23
|
|
do merge split 25 25
|
|
do merge split 26 25
|
|
do merge split 27 27
|
|
do merge split 28 27
|
|
do merge split 29 29
|
|
do merge split 30 29
|
|
do merge split 31 31
|
|
do merge split 32 31
|
|
USE RESTART: 1 LANCZOS_RESTART:3
|
|
EIGEN: 1 1.9601764656701396E-12
|
|
EIGEN: 101 0.0009083523836608671
|
|
orthonormalize_two_manifolds: basis dimension: 115
|
|
EIGEN: 1 1.3108293524070122E-12
|
|
EIGEN: 101 0.00048765439888847457
|
|
orthonormalize_two_manifolds: basis dimension: 128
|
|
EIGEN: 1 1.0829590662010292E-11
|
|
EIGEN: 101 0.0005178965599654347
|
|
orthonormalize_two_manifolds: basis dimension: 139
|
|
EIGEN: 1 5.681297602950374E-12
|
|
EIGEN: 101 0.0004764615579743083
|
|
orthonormalize_two_manifolds: basis dimension: 149
|
|
EIGEN: 1 1.2352048861888178E-12
|
|
EIGEN: 101 0.0003575025162049515
|
|
orthonormalize_two_manifolds: basis dimension: 158
|
|
EIGEN: 1 1.5018596453406526E-11
|
|
EIGEN: 101 0.00040999419770178626
|
|
orthonormalize_two_manifolds: basis dimension: 167
|
|
EIGEN: 1 4.3227513667577976E-11
|
|
EIGEN: 101 0.00048706090066602585
|
|
orthonormalize_two_manifolds: basis dimension: 181
|
|
EIGEN: 1 1.4064309111433243E-11
|
|
EIGEN: 101 0.00023618003462611497
|
|
orthonormalize_two_manifolds: basis dimension: 192
|
|
EIGEN: 1 3.460131501385882E-11
|
|
EIGEN: 101 0.00032951347626564305
|
|
orthonormalize_two_manifolds: basis dimension: 202
|
|
EIGEN: 1 8.560895134782505E-13
|
|
EIGEN: 101 0.0002538424368126868
|
|
orthonormalize_two_manifolds: basis dimension: 212
|
|
EIGEN: 1 1.2013888662346402E-12
|
|
EIGEN: 101 0.00025037287757776123
|
|
orthonormalize_two_manifolds: basis dimension: 220
|
|
EIGEN: 1 1.2688292821347168E-13
|
|
EIGEN: 101 0.00028773512574212516
|
|
orthonormalize_two_manifolds: basis dimension: 227
|
|
EIGEN: 1 3.639561379607801E-11
|
|
EIGEN: 101 0.00016519208643878466
|
|
orthonormalize_two_manifolds: basis dimension: 237
|
|
EIGEN: 1 1.4413061705526092E-11
|
|
EIGEN: 101 0.00013718285022918563
|
|
orthonormalize_two_manifolds: basis dimension: 246
|
|
EIGEN: 1 1.7014489357100586E-11
|
|
EIGEN: 101 0.000128487290753381
|
|
orthonormalize_two_manifolds: basis dimension: 254
|
|
EIGEN: 1 2.2323469285271722E-11
|
|
EIGEN: 101 0.000344942008911294
|
|
orthonormalize_two_manifolds: basis dimension: 264
|
|
EIGEN: 1 2.0277794921930836E-11
|
|
EIGEN: 101 0.0003042124749004351
|
|
orthonormalize_two_manifolds: basis dimension: 273
|
|
EIGEN: 1 2.2682199720222733E-11
|
|
EIGEN: 101 0.0002999251212921174
|
|
orthonormalize_two_manifolds: basis dimension: 280
|
|
EIGEN: 1 2.550324435611147E-11
|
|
EIGEN: 101 0.00027306348251554703
|
|
orthonormalize_two_manifolds: basis dimension: 287
|
|
EIGEN: 1 2.7730399386156934E-11
|
|
EIGEN: 101 0.00018514414120643195
|
|
orthonormalize_two_manifolds: basis dimension: 294
|
|
EIGEN: 1 9.3646351898692E-12
|
|
EIGEN: 101 0.00027262504722785647
|
|
orthonormalize_two_manifolds: basis dimension: 300
|
|
EIGEN: 1 1.694636620166525E-11
|
|
EIGEN: 101 0.0000485264834234616
|
|
orthonormalize_two_manifolds: basis dimension: 307
|
|
EIGEN: 1 2.172264404350237E-11
|
|
EIGEN: 101 0.000040478948394456285
|
|
orthonormalize_two_manifolds: basis dimension: 314
|
|
EIGEN: 1 2.3221610739910574E-11
|
|
EIGEN: 101 0.00003477459078842925
|
|
orthonormalize_two_manifolds: basis dimension: 321
|
|
EIGEN: 1 2.9707618831690874E-11
|
|
EIGEN: 101 0.00005847758696829841
|
|
orthonormalize_two_manifolds: basis dimension: 326
|
|
EIGEN: 1 1.1080269382136433E-11
|
|
EIGEN: 101 0.00010782001706659717
|
|
orthonormalize_two_manifolds: basis dimension: 327
|
|
EIGEN: 1 3.814483200230681E-11
|
|
EIGEN: 101 0.0001400692027009194
|
|
orthonormalize_two_manifolds: basis dimension: 340
|
|
EIGEN: 1 4.144455547036106E-11
|
|
EIGEN: 101 0.00018209418407802091
|
|
orthonormalize_two_manifolds: basis dimension: 351
|
|
EIGEN: 1 4.0801469468458804E-11
|
|
EIGEN: 101 0.0000429608136264815
|
|
orthonormalize_two_manifolds: basis dimension: 364
|
|
EIGEN: 1 9.051924107753462E-12
|
|
EIGEN: 101 0.0000454516772814007
|
|
orthonormalize_two_manifolds: basis dimension: 374
|
|
EIGEN: 1 9.203256437334678E-13
|
|
EIGEN: 101 0.000034199177563164736
|
|
orthonormalize_two_manifolds: basis dimension: 386
|
|
lanczos_state: 1 1
|
|
lanczos_state: 1 1
|
|
Total number of s vectors: 386
|
|
USE RESTART: 4 LANCZOS_RESTART /=3
|
|
Routine calculate_wing
|
|
ATT0.1
|
|
ATT0.2
|
|
ATT1
|
|
ATT2
|
|
ATT3
|
|
ATT4
|
|
Exchange energy 1 1 -1.230314563392938
|
|
Exchange energy 2 1 -1.1454168546714825
|
|
Exchange energy 3 1 -1.1454168549498094
|
|
Exchange energy 4 1 -1.1454169770688887
|
|
Exchange energy 5 1 -1.1454169781119585
|
|
Exchange energy 6 1 -1.1454169766754199
|
|
Exchange energy 7 1 -1.1454173993994863
|
|
Exchange energy 8 1 -1.0039892559925037
|
|
Exchange energy 9 1 -1.0039892569349038
|
|
Exchange energy 10 1 -1.0039892562855113
|
|
Exchange energy 11 1 -1.0039875074298426
|
|
Exchange energy 12 1 -1.003987508246912
|
|
Exchange energy 13 1 -1.003987508503201
|
|
Exchange energy 14 1 -1.0394662665704306
|
|
Exchange energy 15 1 -1.0394662666545023
|
|
Exchange energy 16 1 -1.0394662661566514
|
|
Exchange energy 17 1 -0.3009754440684699
|
|
Exchange energy 18 1 -0.3009754444220082
|
|
Exchange energy 19 1 -0.30097550057912004
|
|
Exchange energy 20 1 -0.30097550068875933
|
|
Exchange energy 21 1 -0.3009755004531663
|
|
Exchange energy 22 1 -0.30097558168614463
|
|
Exchange energy 23 1 -0.36468330892190837
|
|
Exchange energy 24 1 -0.36468330864679355
|
|
Exchange energy 25 1 -0.3646833087090482
|
|
Exchange energy 26 1 -0.36917280612657877
|
|
Exchange energy 27 1 -0.16429425318219007
|
|
Exchange energy 28 1 -0.29819299954311584
|
|
Exchange energy 29 1 -0.29819299973824004
|
|
Exchange energy 30 1 -0.2830427013086756
|
|
Exchange energy 31 1 -0.283042698954885
|
|
Exchange energy 32 1 -0.2830407969110809
|
|
USE RESTART: 5 LANCZOS_RESTART /=3
|
|
USE RESTART: 6 LANCZOS_RESTART /=3
|
|
PW4GWW COMPLETED
|