mirror of https://gitlab.com/QEF/q-e.git
2041 lines
69 KiB
Plaintext
2041 lines
69 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:38:38
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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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 input from vc-relax4.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 86 86 30 1039 1039 208
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Max 88 88 31 1040 1040 209
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Sum 349 349 121 4159 4159 833
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 7.0103 a.u.
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unit-cell volume = 245.3705 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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scf convergence threshold = 1.0E-07
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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energy convergence thresh.= 1.0E-04
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force convergence thresh. = 1.0E-03
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press convergence thresh. = 5.0E-01
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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nstep = 50
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celldm(1)= 7.010336 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) = ( 0.580130 0.000000 0.814524 )
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a(2) = ( -0.290065 0.502407 0.814524 )
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a(3) = ( -0.290065 -0.502407 0.814524 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.149169 0.000000 0.409237 )
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b(2) = ( -0.574584 0.995209 0.409237 )
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b(3) = ( -0.574584 -0.995209 0.409237 )
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PseudoPot. # 1 for As read from file:
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/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 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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As 5.00 74.90000 As( 1.00)
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12 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
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2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
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number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
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k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000
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k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000
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k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000
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k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000
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k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000
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k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000
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k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000
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k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
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k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000
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Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.18 MB
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Estimated total dynamical RAM > 4.70 MB
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Initial potential from superposition of free atoms
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starting charge 9.99960, renormalised to 10.00000
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Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.3
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.54E-04, avg # of iterations = 1.7
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total cpu time spent up to now is 0.2 secs
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total energy = -25.43995050 Ry
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estimated scf accuracy < 0.01556416 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.56E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -25.44012597 Ry
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estimated scf accuracy < 0.00088653 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.87E-06, avg # of iterations = 2.6
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total cpu time spent up to now is 0.2 secs
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total energy = -25.44015973 Ry
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estimated scf accuracy < 0.00000515 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.15E-08, avg # of iterations = 3.1
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total cpu time spent up to now is 0.3 secs
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total energy = -25.44016732 Ry
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estimated scf accuracy < 0.00000068 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.80E-09, avg # of iterations = 1.3
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total cpu time spent up to now is 0.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
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-6.9960 4.5198 5.9668 5.9668 8.4358 11.0403 11.7602 11.7603
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16.5645
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k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
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-5.9249 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
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15.7167
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k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
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-4.3490 -2.4704 4.7884 6.1554 7.8797 10.8149 12.5850 13.8262
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17.7262
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k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
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-6.3694 1.3043 4.9860 7.1722 8.5435 10.8048 12.4703 13.9614
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15.3510
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k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
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-5.5427 1.1265 3.5658 4.2978 7.5160 10.4216 13.7076 13.7747
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16.9047
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k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
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-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
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17.3491
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k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
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-4.7124 -1.4722 3.0017 6.6927 7.7778 12.3034 13.0675 13.4305
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16.0963
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k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
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-4.0542 -1.5061 3.7085 3.7298 6.0243 10.0592 15.9114 17.7151
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18.4776
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k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
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-5.8586 0.8362 5.8840 5.8840 7.4111 10.0629 10.0629 12.1194
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17.3945
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k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
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-4.8492 -0.0497 2.4337 4.7831 7.5089 11.6828 12.0643 14.4760
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17.7702
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the Fermi energy is 9.6630 ev
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! total energy = -25.44016740 Ry
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estimated scf accuracy < 0.00000001 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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internal energy E=F+TS = -25.44016740 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = 7.72808111 Ry
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hartree contribution = 1.22170254 Ry
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xc contribution = -6.50442127 Ry
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ewald contribution = -27.88552977 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 -0.12672139
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atom 2 type 1 force = 0.00000000 0.00000000 0.12672139
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Total force = 0.179211 Total SCF correction = 0.000012
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 217.55
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0.00172497 0.00000000 -0.00000000 253.75 0.00 -0.00
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-0.00000000 0.00172497 0.00000000 -0.00 253.75 0.00
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-0.00000000 -0.00000000 0.00098667 -0.00 -0.00 145.14
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BFGS Geometry Optimization
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Energy error = 0.0E+00
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Gradient error = 1.3E-01
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Cell gradient error = 2.4E-03
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number of scf cycles = 1
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number of bfgs steps = 0
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enthalpy new = -24.6061701390 Ry
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new trust radius = 0.1889317445 bohr
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new conv_thr = 0.0000001000 Ry
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new unit-cell volume = 211.67830 a.u.^3 ( 31.36749 Ang^3 )
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density = 7.93015 g/cm^3
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CELL_PARAMETERS (alat= 7.01033620)
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0.555851644 0.000000000 0.765403148
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-0.277925648 0.481381600 0.765403154
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-0.277925648 -0.481381600 0.765403154
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ATOMIC_POSITIONS (crystal)
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As 0.2826124888 0.2826124839 0.2826124839
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As -0.2826124888 -0.2826124839 -0.2826124839
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Writing output data file ./pwscf.save/
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NEW-OLD atomic charge density approx. for the potential
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extrapolated charge 8.40840, renormalised to 10.00000
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 5.1
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total cpu time spent up to now is 0.4 secs
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WARNING: integrated charge= 10.00093721, expected= 10.00000000
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total energy = -25.38254136 Ry
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estimated scf accuracy < 0.02070659 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.07E-04, avg # of iterations = 2.6
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total cpu time spent up to now is 0.4 secs
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WARNING: integrated charge= 10.00051246, expected= 10.00000000
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total energy = -25.40143589 Ry
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estimated scf accuracy < 0.00632402 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.32E-05, avg # of iterations = 1.1
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total cpu time spent up to now is 0.4 secs
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WARNING: integrated charge= 10.00020164, expected= 10.00000000
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total energy = -25.40164528 Ry
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estimated scf accuracy < 0.00065769 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.58E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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WARNING: integrated charge= 10.00000759, expected= 10.00000000
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total energy = -25.40168823 Ry
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estimated scf accuracy < 0.00005118 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.12E-07, avg # of iterations = 2.8
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total cpu time spent up to now is 0.5 secs
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WARNING: integrated charge= 10.00000295, expected= 10.00000000
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total energy = -25.40171314 Ry
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estimated scf accuracy < 0.00000331 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.31E-08, avg # of iterations = 1.3
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total cpu time spent up to now is 0.5 secs
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total energy = -25.40171229 Ry
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estimated scf accuracy < 0.00000165 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.65E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev):
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-5.9364 7.0817 8.2031 8.2031 11.2576 13.8353 14.3550 14.3550
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18.4329
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k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev):
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-4.6711 2.2293 7.2115 8.1033 11.9023 13.1326 13.4298 16.5287
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18.1831
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k = 0.2998 0.5193-0.0544 ( 520 PWs) bands (ev):
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-2.8545 -0.9760 6.9927 7.9652 10.0191 13.7453 14.3121 16.3163
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20.8098
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k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev):
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-5.2652 3.5949 7.0489 9.3437 10.6445 13.7219 15.1484 16.5917
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18.0162
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k =-0.2998 0.0000 0.3811 ( 519 PWs) bands (ev):
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-4.1318 3.3398 5.1345 6.0873 9.0180 12.9444 16.5254 17.0157
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19.1496
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k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev):
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-2.0530 -0.0682 3.6590 5.6372 10.0895 14.2394 15.7479 18.9067
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20.2712
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k = 0.0000 0.5193 0.1633 ( 521 PWs) bands (ev):
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-3.3503 0.4109 4.7590 8.2220 10.1018 14.6102 15.9237 16.2638
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18.6223
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k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev):
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-2.4286 0.5234 4.8726 5.4348 7.5391 12.5231 18.7265 20.6433
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21.7470
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k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev):
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-4.3323 1.9782 8.1314 8.1314 10.5514 11.9545 11.9545 14.3765
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20.4090
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k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev):
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-3.0358 1.3413 3.7839 6.7673 9.3536 14.2216 14.7917 17.7407
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20.1080
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the Fermi energy is 11.9326 ev
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! total energy = -25.40171252 Ry
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estimated scf accuracy < 3.6E-09 Ry
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smearing contrib. (-TS) = -0.00012833 Ry
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internal energy E=F+TS = -25.40158419 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = 9.92287443 Ry
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hartree contribution = 0.89896202 Ry
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xc contribution = -6.68606091 Ry
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ewald contribution = -29.53735973 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00000000 0.00000000 -0.13938160
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atom 2 type 1 force = 0.00000000 0.00000000 0.13938160
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Total force = 0.197115 Total SCF correction = 0.000043
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 444.78
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0.00333095 0.00000000 -0.00000000 490.00 0.00 -0.00
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0.00000000 0.00333094 -0.00000000 0.00 490.00 -0.00
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-0.00000000 -0.00000000 0.00240882 -0.00 -0.00 354.35
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Energy error = 7.6E-02
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Gradient error = 1.4E-01
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Cell gradient error = 9.9E-04
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number of scf cycles = 2
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number of bfgs steps = 1
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enthalpy old = -24.6061701390 Ry
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enthalpy new = -24.6822326166 Ry
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CASE: enthalpy _new < enthalpy _old
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new trust radius = 0.3017433708 bohr
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new conv_thr = 0.0000001000 Ry
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new unit-cell volume = 183.06868 a.u.^3 ( 27.12798 Ang^3 )
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density = 9.16945 g/cm^3
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CELL_PARAMETERS (alat= 7.01033620)
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0.539895679 -0.000000000 0.701658884
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-0.269947701 0.467563328 0.701658912
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-0.269947701 -0.467563328 0.701658912
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ATOMIC_POSITIONS (crystal)
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As 0.2638674130 0.2638673959 0.2638673959
|
|
As -0.2638674130 -0.2638673959 -0.2638673959
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 8.43728, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 7.1
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -25.34481403 Ry
|
|
estimated scf accuracy < 0.01762465 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.76E-04, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -25.35407281 Ry
|
|
estimated scf accuracy < 0.00290303 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.90E-05, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -25.35415926 Ry
|
|
estimated scf accuracy < 0.00027636 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.76E-06, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -25.35419944 Ry
|
|
estimated scf accuracy < 0.00001377 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-07, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -25.35420044 Ry
|
|
estimated scf accuracy < 0.00000074 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.36E-09, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1781 ( 531 PWs) bands (ev):
|
|
|
|
-4.6218 9.9090 10.7856 10.7856 14.3204 17.6776 17.6776 17.9864
|
|
19.7683
|
|
|
|
k =-0.1544-0.2673 0.2969 ( 522 PWs) bands (ev):
|
|
|
|
-3.1172 4.1006 9.8068 11.8565 14.1809 14.3269 16.3448 19.7328
|
|
21.1333
|
|
|
|
k = 0.3087 0.5347-0.0594 ( 520 PWs) bands (ev):
|
|
|
|
-1.0953 0.6879 9.9519 10.4589 11.9419 15.7369 17.5211 19.6549
|
|
24.8202
|
|
|
|
k = 0.1544 0.2673 0.0594 ( 525 PWs) bands (ev):
|
|
|
|
-3.9472 6.2397 9.4898 11.3870 13.3881 17.6795 18.5269 19.3163
|
|
20.5513
|
|
|
|
k =-0.3087 0.0000 0.4157 ( 519 PWs) bands (ev):
|
|
|
|
-2.3110 5.6904 7.7021 8.0141 9.9703 16.1586 19.4675 20.3777
|
|
20.8685
|
|
|
|
k = 0.1544 0.8020 0.0594 ( 510 PWs) bands (ev):
|
|
|
|
0.3782 1.7705 5.1113 7.3106 12.5950 16.6426 18.2749 23.1544
|
|
23.6039
|
|
|
|
k = 0.0000 0.5347 0.1781 ( 521 PWs) bands (ev):
|
|
|
|
-1.7616 2.5233 7.2618 9.5040 13.4572 16.6296 19.1858 19.8665
|
|
21.3092
|
|
|
|
k = 0.6174 0.0000-0.2969 ( 510 PWs) bands (ev):
|
|
|
|
-0.4694 3.6355 5.4640 7.3419 9.0966 15.9616 21.7253 22.8391
|
|
25.5555
|
|
|
|
k = 0.0000 0.0000 0.5344 ( 522 PWs) bands (ev):
|
|
|
|
-2.1727 3.2585 10.8636 10.8636 13.5231 13.5231 13.8754 15.9341
|
|
24.4436
|
|
|
|
k = 0.4631 0.8020 0.1781 ( 520 PWs) bands (ev):
|
|
|
|
-0.1140 2.1265 5.6200 9.0748 10.9282 16.1622 18.1773 21.5517
|
|
22.8786
|
|
|
|
the Fermi energy is 14.1959 ev
|
|
|
|
! total energy = -25.35420063 Ry
|
|
estimated scf accuracy < 5.9E-09 Ry
|
|
smearing contrib. (-TS) = -0.00008422 Ry
|
|
internal energy E=F+TS = -25.35411641 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 12.37341449 Ry
|
|
hartree contribution = 0.55979410 Ry
|
|
xc contribution = -6.86668155 Ry
|
|
ewald contribution = -31.42064345 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.06411030
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.06411030
|
|
|
|
Total force = 0.090666 Total SCF correction = 0.000067
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 680.46
|
|
0.00459515 -0.00000000 -0.00000000 675.97 -0.00 -0.00
|
|
-0.00000000 0.00459515 0.00000000 -0.00 675.97 0.00
|
|
-0.00000000 0.00000000 0.00468674 -0.00 0.00 689.44
|
|
|
|
Energy error = 5.0E-02
|
|
Gradient error = 6.4E-02
|
|
Cell gradient error = 1.3E-03
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -24.6822326166 Ry
|
|
enthalpy new = -24.7319628251 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0719066442 bohr
|
|
new conv_thr = 0.0000000641 Ry
|
|
|
|
new unit-cell volume = 190.15990 a.u.^3 ( 28.17879 Ang^3 )
|
|
density = 8.82752 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.546577156 -0.000000000 0.711127786
|
|
-0.273288450 0.473349656 0.711127822
|
|
-0.273288450 -0.473349656 0.711127822
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2589945669 0.2589945466 0.2589945466
|
|
As -0.2589945669 -0.2589945466 -0.2589945466
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 10.37289, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.6
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -25.38977053 Ry
|
|
estimated scf accuracy < 0.00086500 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.65E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -25.39021982 Ry
|
|
estimated scf accuracy < 0.00017100 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-06, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -25.39023457 Ry
|
|
estimated scf accuracy < 0.00001684 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-07, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -25.39023620 Ry
|
|
estimated scf accuracy < 0.00000078 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.78E-09, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -25.39023656 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.40E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1758 ( 531 PWs) bands (ev):
|
|
|
|
-4.8193 9.0309 10.2834 10.2834 13.3634 17.0789 17.0789 17.4635
|
|
18.9629
|
|
|
|
k =-0.1525-0.2641 0.2930 ( 522 PWs) bands (ev):
|
|
|
|
-3.3501 3.6003 9.2287 11.6251 13.1485 13.5915 15.4250 19.1746
|
|
20.0863
|
|
|
|
k = 0.3049 0.5282-0.0586 ( 520 PWs) bands (ev):
|
|
|
|
-1.3708 0.3042 9.5734 9.9096 11.2120 14.8609 16.7348 18.6030
|
|
23.9951
|
|
|
|
k = 0.1525 0.2641 0.0586 ( 525 PWs) bands (ev):
|
|
|
|
-4.1626 5.6778 9.0500 10.6824 12.7397 16.7404 17.9253 18.4130
|
|
19.3750
|
|
|
|
k =-0.3049 0.0000 0.4101 ( 519 PWs) bands (ev):
|
|
|
|
-2.5642 4.9826 7.4075 7.6119 9.1986 15.7775 18.6852 19.3936
|
|
19.7773
|
|
|
|
k = 0.1525 0.7922 0.0586 ( 510 PWs) bands (ev):
|
|
|
|
0.0496 1.3382 4.7642 6.7982 11.8965 15.8353 17.7098 22.2419
|
|
22.5675
|
|
|
|
k = 0.0000 0.5282 0.1758 ( 521 PWs) bands (ev):
|
|
|
|
-2.0355 2.0870 6.9300 8.8414 12.8282 15.6369 18.5869 18.9906
|
|
20.3183
|
|
|
|
k = 0.6099 0.0000-0.2930 ( 510 PWs) bands (ev):
|
|
|
|
-0.8090 3.4129 4.7271 6.9659 8.4741 15.5471 20.7300 21.5691
|
|
24.3844
|
|
|
|
k = 0.0000 0.0000 0.5273 ( 522 PWs) bands (ev):
|
|
|
|
-2.4024 2.6580 10.4493 10.4493 12.8311 12.8311 13.2318 14.9810
|
|
23.5685
|
|
|
|
k = 0.4574 0.7922 0.1758 ( 520 PWs) bands (ev):
|
|
|
|
-0.3036 1.4325 5.3217 8.6729 10.2598 15.3862 17.3843 20.6461
|
|
22.2439
|
|
|
|
the Fermi energy is 13.1963 ev
|
|
|
|
! total energy = -25.39023656 Ry
|
|
estimated scf accuracy < 5.8E-09 Ry
|
|
smearing contrib. (-TS) = -0.00001502 Ry
|
|
internal energy E=F+TS = -25.39022154 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.89755469 Ry
|
|
hartree contribution = 0.57906955 Ry
|
|
xc contribution = -6.79969591 Ry
|
|
ewald contribution = -31.06714987 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.04260515
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.04260515
|
|
|
|
Total force = 0.060253 Total SCF correction = 0.000013
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 525.83
|
|
0.00338909 0.00000000 -0.00000000 498.55 0.00 -0.00
|
|
0.00000000 0.00338909 0.00000000 0.00 498.55 0.00
|
|
-0.00000000 0.00000000 0.00394530 -0.00 0.00 580.37
|
|
|
|
Energy error = 1.2E-02
|
|
Gradient error = 4.3E-02
|
|
Cell gradient error = 5.5E-04
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -24.7319628251 Ry
|
|
enthalpy new = -24.7438962074 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.1603294582 bohr
|
|
new conv_thr = 0.0000000426 Ry
|
|
|
|
new unit-cell volume = 191.28823 a.u.^3 ( 28.34599 Ang^3 )
|
|
density = 8.77545 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.545406633 0.000000000 0.718421085
|
|
-0.272703214 0.472335953 0.718421136
|
|
-0.272703214 -0.472335953 0.718421136
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2482743056 0.2482742783 0.2482742783
|
|
As -0.2482743056 -0.2482742783 -0.2482742783
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 10.05898, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 8.2
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -25.40059129 Ry
|
|
estimated scf accuracy < 0.00125358 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -25.40059325 Ry
|
|
estimated scf accuracy < 0.00009419 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.42E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -25.40059507 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -25.40059575 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev):
|
|
|
|
-4.8318 8.7474 10.3312 10.3312 13.2319 17.0760 17.0760 17.7071
|
|
18.7951
|
|
|
|
k =-0.1528-0.2646 0.2900 ( 522 PWs) bands (ev):
|
|
|
|
-3.3639 3.5642 9.0039 12.1570 12.4679 13.5152 15.3448 19.3074
|
|
19.7066
|
|
|
|
k = 0.3056 0.5293-0.0580 ( 520 PWs) bands (ev):
|
|
|
|
-1.3476 0.2522 9.6440 9.7350 11.0836 14.5849 16.6515 18.1944
|
|
23.6369
|
|
|
|
k = 0.1528 0.2646 0.0580 ( 525 PWs) bands (ev):
|
|
|
|
-4.1674 5.6548 9.0907 10.5014 12.5996 16.5063 18.1058 18.1551
|
|
18.7783
|
|
|
|
k =-0.3056 0.0000 0.4060 ( 519 PWs) bands (ev):
|
|
|
|
-2.5854 4.7723 7.5479 7.6666 8.8905 15.8390 18.6445 19.3159
|
|
19.6564
|
|
|
|
k = 0.1528 0.7939 0.0580 ( 510 PWs) bands (ev):
|
|
|
|
0.0527 1.3051 4.7341 6.6137 11.7705 15.7606 17.7058 22.0372
|
|
22.6000
|
|
|
|
k = 0.0000 0.5293 0.1740 ( 521 PWs) bands (ev):
|
|
|
|
-2.0352 2.0722 6.9591 8.6058 12.7338 15.2414 18.4941 18.9914
|
|
20.1235
|
|
|
|
k = 0.6112 0.0000-0.2900 ( 510 PWs) bands (ev):
|
|
|
|
-0.8215 3.6598 4.2778 7.0155 8.3202 15.4965 20.5161 21.2626
|
|
24.2187
|
|
|
|
k = 0.0000 0.0000 0.5220 ( 522 PWs) bands (ev):
|
|
|
|
-2.4216 2.3815 10.5766 10.5766 12.7351 12.7351 13.4282 14.8308
|
|
23.4489
|
|
|
|
k = 0.4584 0.7939 0.1740 ( 520 PWs) bands (ev):
|
|
|
|
-0.1906 1.0679 5.3565 8.7333 10.2040 15.3122 17.4893 20.5971
|
|
22.2527
|
|
|
|
the Fermi energy is 12.9932 ev
|
|
|
|
! total energy = -25.40059574 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
smearing contrib. (-TS) = 0.00000001 Ry
|
|
internal energy E=F+TS = -25.40059575 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.84402227 Ry
|
|
hartree contribution = 0.57424228 Ry
|
|
xc contribution = -6.78704569 Ry
|
|
ewald contribution = -31.03181461 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00758151
|
|
atom 2 type 1 force = -0.00000000 0.00000000 -0.00758151
|
|
|
|
Total force = 0.010722 Total SCF correction = 0.000023
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 494.73
|
|
0.00317834 0.00000000 -0.00000000 467.55 0.00 -0.00
|
|
0.00000000 0.00317834 0.00000000 0.00 467.55 0.00
|
|
-0.00000000 0.00000000 0.00373273 -0.00 0.00 549.10
|
|
|
|
Energy error = 6.5E-03
|
|
Gradient error = 7.6E-03
|
|
Cell gradient error = 3.3E-04
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -24.7438962074 Ry
|
|
enthalpy new = -24.7504202627 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0302884151 bohr
|
|
new conv_thr = 0.0000000076 Ry
|
|
|
|
new unit-cell volume = 192.20836 a.u.^3 ( 28.48234 Ang^3 )
|
|
density = 8.73344 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.543747968 0.000000000 0.726287585
|
|
-0.271873882 0.470899506 0.726287636
|
|
-0.271873882 -0.470899506 0.726287636
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2494925026 0.2494924760 0.2494924760
|
|
As -0.2494925026 -0.2494924760 -0.2494924760
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 10.04787, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.3
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -25.40472339 Ry
|
|
estimated scf accuracy < 0.00002122 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -25.40472834 Ry
|
|
estimated scf accuracy < 0.00000256 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.56E-08, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -25.40472842 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.45E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1721 ( 531 PWs) bands (ev):
|
|
|
|
-4.8684 8.5226 10.3463 10.3463 13.1533 16.9879 16.9879 17.6916
|
|
18.7827
|
|
|
|
k =-0.1533-0.2654 0.2868 ( 522 PWs) bands (ev):
|
|
|
|
-3.4069 3.5405 8.7835 12.2040 12.3203 13.4816 15.2817 19.3372
|
|
19.4621
|
|
|
|
k = 0.3065 0.5309-0.0574 ( 520 PWs) bands (ev):
|
|
|
|
-1.3615 0.2050 9.5386 9.6192 11.0430 14.4603 16.5245 17.8745
|
|
23.2248
|
|
|
|
k = 0.1533 0.2654 0.0574 ( 525 PWs) bands (ev):
|
|
|
|
-4.1937 5.6145 9.0939 10.3729 12.4655 16.3436 17.8825 17.9768
|
|
18.6180
|
|
|
|
k =-0.3065 0.0000 0.4016 ( 519 PWs) bands (ev):
|
|
|
|
-2.6455 4.6123 7.5211 7.7033 8.8033 15.7623 18.6177 19.3218
|
|
19.6744
|
|
|
|
k = 0.1533 0.7963 0.0574 ( 510 PWs) bands (ev):
|
|
|
|
-0.0156 1.2825 4.7082 6.4707 11.6583 15.7365 17.6950 21.8551
|
|
22.5376
|
|
|
|
k = 0.0000 0.5309 0.1721 ( 521 PWs) bands (ev):
|
|
|
|
-2.0591 2.0439 6.8979 8.4940 12.5612 15.0167 18.3719 18.9581
|
|
20.0342
|
|
|
|
k = 0.6130 0.0000-0.2868 ( 510 PWs) bands (ev):
|
|
|
|
-0.8626 3.5819 4.1806 7.0431 8.2275 15.3339 20.3663 21.1603
|
|
24.0837
|
|
|
|
k = 0.0000 0.0000 0.5163 ( 522 PWs) bands (ev):
|
|
|
|
-2.5078 2.1963 10.6177 10.6177 12.7366 12.7366 13.4993 14.8805
|
|
23.2836
|
|
|
|
k = 0.4598 0.7963 0.1721 ( 520 PWs) bands (ev):
|
|
|
|
-0.2905 0.9363 5.3484 8.7517 10.2171 15.3093 17.5562 20.5933
|
|
22.0244
|
|
|
|
the Fermi energy is 12.9491 ev
|
|
|
|
! total energy = -25.40472843 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
smearing contrib. (-TS) = 0.00000019 Ry
|
|
internal energy E=F+TS = -25.40472861 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.77372541 Ry
|
|
hartree contribution = 0.58045281 Ry
|
|
xc contribution = -6.77982034 Ry
|
|
ewald contribution = -30.97908649 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00216715
|
|
atom 2 type 1 force = -0.00000000 0.00000000 -0.00216715
|
|
|
|
Total force = 0.003065 Total SCF correction = 0.000004
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 480.32
|
|
0.00311262 -0.00000000 -0.00000000 457.88 -0.00 -0.00
|
|
0.00000000 0.00311262 0.00000000 0.00 457.88 0.00
|
|
-0.00000000 -0.00000000 0.00357030 -0.00 -0.00 525.21
|
|
|
|
Energy error = 1.0E-03
|
|
Gradient error = 2.2E-03
|
|
Cell gradient error = 2.9E-04
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -24.7504202627 Ry
|
|
enthalpy new = -24.7514255053 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0450484927 bohr
|
|
new conv_thr = 0.0000000022 Ry
|
|
|
|
new unit-cell volume = 192.33402 a.u.^3 ( 28.50096 Ang^3 )
|
|
density = 8.72773 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.539560323 0.000000000 0.738087333
|
|
-0.269780065 0.467272898 0.738087386
|
|
-0.269780065 -0.467272898 0.738087386
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2502823852 0.2502823592 0.2502823592
|
|
As -0.2502823852 -0.2502823592 -0.2502823592
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 10.00653, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -25.40624458 Ry
|
|
estimated scf accuracy < 0.00001170 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.17E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -25.40624483 Ry
|
|
estimated scf accuracy < 0.00000098 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.81E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1694 ( 531 PWs) bands (ev):
|
|
|
|
-4.8853 8.2739 10.4912 10.4912 13.2107 16.9873 16.9873 17.8170
|
|
18.8973
|
|
|
|
k =-0.1544-0.2675 0.2823 ( 522 PWs) bands (ev):
|
|
|
|
-3.4258 3.5999 8.5229 12.2741 12.3376 13.5683 15.3457 19.2293
|
|
19.5332
|
|
|
|
k = 0.3089 0.5350-0.0565 ( 520 PWs) bands (ev):
|
|
|
|
-1.3192 0.2058 9.3178 9.6799 11.1012 14.3990 16.4776 17.5058
|
|
22.6978
|
|
|
|
k = 0.1544 0.2675 0.0565 ( 525 PWs) bands (ev):
|
|
|
|
-4.1891 5.6701 9.2056 10.2604 12.3685 16.2267 17.5990 17.8428
|
|
18.5687
|
|
|
|
k =-0.3089 0.0000 0.3952 ( 519 PWs) bands (ev):
|
|
|
|
-2.6877 4.4580 7.5606 7.8602 8.7943 15.7383 18.7320 19.5140
|
|
19.9014
|
|
|
|
k = 0.1544 0.8025 0.0565 ( 510 PWs) bands (ev):
|
|
|
|
-0.0495 1.3338 4.7376 6.3241 11.5968 15.8415 17.8120 21.7137
|
|
22.6115
|
|
|
|
k = 0.0000 0.5350 0.1694 ( 521 PWs) bands (ev):
|
|
|
|
-2.0366 2.0917 6.8791 8.4187 12.3829 14.7938 18.3254 19.0629
|
|
20.0725
|
|
|
|
k = 0.6178 0.0000-0.2823 ( 510 PWs) bands (ev):
|
|
|
|
-0.8548 3.5316 4.1224 7.1794 8.1771 15.1746 20.2819 21.1763
|
|
24.0354
|
|
|
|
k = 0.0000 0.0000 0.5081 ( 522 PWs) bands (ev):
|
|
|
|
-2.5956 1.9840 10.7967 10.7967 12.8706 12.8706 13.7711 15.1379
|
|
23.1764
|
|
|
|
k = 0.4633 0.8025 0.1694 ( 520 PWs) bands (ev):
|
|
|
|
-0.3969 0.8211 5.4126 8.8815 10.3650 15.4489 17.8401 20.7184
|
|
21.8275
|
|
|
|
the Fermi energy is 13.0459 ev
|
|
|
|
! total energy = -25.40624485 Ry
|
|
estimated scf accuracy < 9.7E-10 Ry
|
|
smearing contrib. (-TS) = 0.00000275 Ry
|
|
internal energy E=F+TS = -25.40624760 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.75708656 Ry
|
|
hartree contribution = 0.58355233 Ry
|
|
xc contribution = -6.77962296 Ry
|
|
ewald contribution = -30.96726353 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00115576
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00115576
|
|
|
|
Total force = 0.001634 Total SCF correction = 0.000002
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 477.63
|
|
0.00316383 0.00000000 -0.00000000 465.41 0.00 -0.00
|
|
0.00000000 0.00316383 -0.00000000 0.00 465.41 -0.00
|
|
-0.00000000 -0.00000000 0.00341296 -0.00 -0.00 502.06
|
|
|
|
Energy error = 1.1E-03
|
|
Gradient error = 1.2E-03
|
|
Cell gradient error = 2.4E-04
|
|
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
enthalpy old = -24.7514255053 Ry
|
|
enthalpy new = -24.7525147910 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0448974562 bohr
|
|
new conv_thr = 0.0000000012 Ry
|
|
|
|
new unit-cell volume = 191.34290 a.u.^3 ( 28.35409 Ang^3 )
|
|
density = 8.77294 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.533864854 0.000000000 0.750034677
|
|
-0.266932340 0.462340477 0.750034733
|
|
-0.266932340 -0.462340477 0.750034733
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2504815408 0.2504815150 0.2504815150
|
|
As -0.2504815408 -0.2504815150 -0.2504815150
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 9.94820, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.46E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -25.40331926 Ry
|
|
estimated scf accuracy < 0.00000648 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.48E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -25.40332441 Ry
|
|
estimated scf accuracy < 0.00000195 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.95E-08, avg # of iterations = 1.6
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -25.40332441 Ry
|
|
estimated scf accuracy < 0.00000027 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-09, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -25.40332444 Ry
|
|
estimated scf accuracy < 6.9E-09 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.93E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1667 ( 531 PWs) bands (ev):
|
|
|
|
-4.8657 8.0801 10.7563 10.7563 13.4328 17.1146 17.1146 18.0965
|
|
18.8121
|
|
|
|
k =-0.1561-0.2704 0.2778 ( 522 PWs) bands (ev):
|
|
|
|
-3.4010 3.7447 8.3258 12.4168 12.5056 13.7809 15.5414 19.1052
|
|
19.8922
|
|
|
|
k = 0.3122 0.5407-0.0556 ( 520 PWs) bands (ev):
|
|
|
|
-1.2152 0.2737 9.1637 9.8393 11.2624 14.4472 16.5621 17.2231
|
|
22.2486
|
|
|
|
k = 0.1561 0.2704 0.0556 ( 525 PWs) bands (ev):
|
|
|
|
-4.1421 5.8351 9.4227 10.2035 12.3677 16.1892 17.3908 17.8284
|
|
18.6615
|
|
|
|
k =-0.3122 0.0000 0.3889 ( 519 PWs) bands (ev):
|
|
|
|
-2.6837 4.3670 7.6853 8.1173 8.8965 15.8080 18.9889 19.8685
|
|
20.3011
|
|
|
|
k = 0.1561 0.8111 0.0556 ( 510 PWs) bands (ev):
|
|
|
|
-0.0167 1.4642 4.8323 6.2378 11.6259 16.0656 18.0647 21.6649
|
|
22.6751
|
|
|
|
k = 0.0000 0.5407 0.1667 ( 521 PWs) bands (ev):
|
|
|
|
-1.9577 2.2259 6.9322 8.4230 12.2675 14.6625 18.4100 19.3069
|
|
20.2639
|
|
|
|
k = 0.6244-0.0000-0.2778 ( 510 PWs) bands (ev):
|
|
|
|
-0.7802 3.5625 4.1198 7.4091 8.2034 15.1051 20.3122 21.3223
|
|
24.0819
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 522 PWs) bands (ev):
|
|
|
|
-2.6429 1.8233 11.0936 11.0936 13.1263 13.1263 14.2093 15.5581
|
|
23.1874
|
|
|
|
k = 0.4683 0.8111 0.1667 ( 520 PWs) bands (ev):
|
|
|
|
-0.4530 0.7647 5.5553 9.1123 10.6306 15.7175 18.2952 20.8695
|
|
21.8657
|
|
|
|
the Fermi energy is 13.2857 ev
|
|
|
|
! total energy = -25.40332444 Ry
|
|
estimated scf accuracy < 9.9E-10 Ry
|
|
smearing contrib. (-TS) = 0.00000707 Ry
|
|
internal energy E=F+TS = -25.40333151 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.82346082 Ry
|
|
hartree contribution = 0.57960083 Ry
|
|
xc contribution = -6.78839153 Ry
|
|
ewald contribution = -31.01800163 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00207463
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00207463
|
|
|
|
Total force = 0.002934 Total SCF correction = 0.000002
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 491.19
|
|
0.00335757 -0.00000000 -0.00000000 493.92 -0.00 -0.00
|
|
0.00000000 0.00335757 -0.00000000 0.00 493.92 -0.00
|
|
-0.00000000 0.00000000 0.00330208 -0.00 0.00 485.75
|
|
|
|
Energy error = 4.5E-04
|
|
Gradient error = 2.1E-03
|
|
Cell gradient error = 9.7E-05
|
|
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
enthalpy old = -24.7525147910 Ry
|
|
enthalpy new = -24.7529631290 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0093763071 bohr
|
|
new conv_thr = 0.0000000021 Ry
|
|
|
|
new unit-cell volume = 190.99427 a.u.^3 ( 28.30243 Ang^3 )
|
|
density = 8.78895 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.534284439 0.000000000 0.747492668
|
|
-0.267142133 0.462703848 0.747492725
|
|
-0.267142133 -0.462703848 0.747492725
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2501635819 0.2501635558 0.2501635558
|
|
As -0.2501635819 -0.2501635558 -0.2501635558
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 9.98175, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.96E-08, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -25.40218165 Ry
|
|
estimated scf accuracy < 0.00000197 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.97E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -25.40218242 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.60E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -25.40218242 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.90E-10, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
|
|
|
|
-4.8525 8.1615 10.7562 10.7562 13.4668 17.1473 17.1473 18.1149
|
|
18.8773
|
|
|
|
k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev):
|
|
|
|
-3.3857 3.7597 8.3906 12.4651 12.4953 13.7963 15.5767 19.1861
|
|
19.8838
|
|
|
|
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
|
|
|
|
-1.2075 0.2904 9.2245 9.8512 11.2821 14.4864 16.6081 17.3271
|
|
22.3739
|
|
|
|
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
|
|
|
|
-4.1319 5.8526 9.4255 10.2577 12.4109 16.2649 17.4677 17.8848
|
|
18.7063
|
|
|
|
k =-0.3119 0.0000 0.3902 ( 519 PWs) bands (ev):
|
|
|
|
-2.6633 4.4235 7.6998 8.1101 8.9186 15.8332 19.0068 19.8773
|
|
20.3134
|
|
|
|
k = 0.1560 0.8105 0.0557 ( 510 PWs) bands (ev):
|
|
|
|
0.0074 1.4761 4.8424 6.2798 11.6690 16.0869 18.0661 21.7440
|
|
22.7622
|
|
|
|
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
|
|
|
|
-1.9477 2.2387 6.9547 8.4567 12.3354 14.7331 18.4479 19.3295
|
|
20.2978
|
|
|
|
k = 0.6239-0.0000-0.2787 ( 510 PWs) bands (ev):
|
|
|
|
-0.7644 3.5990 4.1419 7.4044 8.2385 15.1499 20.3718 21.3713
|
|
24.1598
|
|
|
|
k = 0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
|
|
|
|
-2.6147 1.8795 11.0875 11.0875 13.1293 13.1293 14.1983 15.5488
|
|
23.2515
|
|
|
|
k = 0.4679 0.8105 0.1672 ( 520 PWs) bands (ev):
|
|
|
|
-0.4175 0.8037 5.5593 9.1109 10.6329 15.7276 18.2905 20.9121
|
|
21.9141
|
|
|
|
the Fermi energy is 13.3034 ev
|
|
|
|
! total energy = -25.40218242 Ry
|
|
estimated scf accuracy < 3.2E-10 Ry
|
|
smearing contrib. (-TS) = 0.00000297 Ry
|
|
internal energy E=F+TS = -25.40218540 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.84843262 Ry
|
|
hartree contribution = 0.57791470 Ry
|
|
xc contribution = -6.79138491 Ry
|
|
ewald contribution = -31.03714782 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00071456
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00071456
|
|
|
|
Total force = 0.001011 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 496.83
|
|
0.00337746 -0.00000000 -0.00000000 496.84 -0.00 -0.00
|
|
-0.00000000 0.00337746 -0.00000000 -0.00 496.84 -0.00
|
|
-0.00000000 0.00000000 0.00337712 -0.00 0.00 496.79
|
|
|
|
Energy error = 4.3E-05
|
|
Gradient error = 7.1E-04
|
|
Cell gradient error = 2.2E-05
|
|
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 8
|
|
|
|
enthalpy old = -24.7529631290 Ry
|
|
enthalpy new = -24.7530060877 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0025187416 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 190.79126 a.u.^3 ( 28.27235 Ang^3 )
|
|
density = 8.79831 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.534100262 0.000000000 0.747213221
|
|
-0.267050045 0.462544346 0.747213279
|
|
-0.267050045 -0.462544346 0.747213279
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2500033620 0.2500033358 0.2500033358
|
|
As -0.2500033620 -0.2500033358 -0.2500033358
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 9.98936, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.77E-09, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -25.40149620 Ry
|
|
estimated scf accuracy < 0.00000045 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.54E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -25.40149644 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.96E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -25.40149644 Ry
|
|
estimated scf accuracy < 7.7E-09 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.66E-11, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
|
|
|
|
-4.8459 8.1816 10.7730 10.7730 13.4948 17.1688 17.1688 18.1394
|
|
18.8954
|
|
|
|
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
|
|
|
|
-3.3779 3.7748 8.4050 12.4954 12.5004 13.8160 15.6028 19.2112
|
|
19.9038
|
|
|
|
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
|
|
|
|
-1.1978 0.3016 9.2397 9.8662 11.3002 14.5057 16.6322 17.3516
|
|
22.3971
|
|
|
|
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
|
|
|
|
-4.1247 5.8702 9.4405 10.2755 12.4287 16.2916 17.4862 17.9072
|
|
18.7308
|
|
|
|
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
|
|
|
|
-2.6547 4.4405 7.7135 8.1235 8.9349 15.8481 19.0302 19.9030
|
|
20.3429
|
|
|
|
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
|
|
|
|
0.0193 1.4892 4.8527 6.2918 11.6882 16.1092 18.0832 21.7719
|
|
22.7884
|
|
|
|
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
|
|
|
|
-1.9385 2.2525 6.9673 8.4710 12.3551 14.7538 18.4689 19.3537
|
|
20.3238
|
|
|
|
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
|
|
|
|
-0.7532 3.6154 4.1514 7.4170 8.2544 15.1645 20.3976 21.3996
|
|
24.1920
|
|
|
|
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
|
|
|
|
-2.6061 1.8924 11.1038 11.1038 13.1469 13.1469 14.2215 15.5717
|
|
23.2778
|
|
|
|
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
|
|
|
|
-0.4066 0.8163 5.5702 9.1251 10.6507 15.7485 18.3169 20.9347
|
|
21.9403
|
|
|
|
the Fermi energy is 13.3260 ev
|
|
|
|
! total energy = -25.40149644 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
smearing contrib. (-TS) = 0.00000217 Ry
|
|
internal energy E=F+TS = -25.40149861 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.86286229 Ry
|
|
hartree contribution = 0.57694310 Ry
|
|
xc contribution = -6.79313630 Ry
|
|
ewald contribution = -31.04816769 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.00001497
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00001497
|
|
|
|
Total force = 0.000021 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 499.99
|
|
0.00339858 0.00000000 -0.00000000 499.95 0.00 -0.00
|
|
-0.00000000 0.00339858 0.00000000 -0.00 499.95 0.00
|
|
-0.00000000 -0.00000000 0.00339934 -0.00 -0.00 500.06
|
|
|
|
Energy error = 4.0E-06
|
|
Gradient error = 1.5E-05
|
|
Cell gradient error = 4.0E-07
|
|
|
|
|
|
bfgs converged in 10 scf cycles and 9 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final enthalpy = -24.7530101144 Ry
|
|
|
|
File ./pwscf.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
new unit-cell volume = 190.79126 a.u.^3 ( 28.27235 Ang^3 )
|
|
density = 8.79831 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.534100262 0.000000000 0.747213221
|
|
-0.267050045 0.462544346 0.747213279
|
|
-0.267050045 -0.462544346 0.747213279
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2500033620 0.2500033358 0.2500033358
|
|
As -0.2500033620 -0.2500033358 -0.2500033358
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
Final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 71 71 23 804 804 158
|
|
Max 72 72 24 806 806 159
|
|
Sum 287 287 93 3221 3221 633
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 7.0103 a.u.
|
|
unit-cell volume = 190.7913 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
scf convergence threshold = 1.0E-09
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
press convergence thresh. = 5.0E-01
|
|
Exchange-correlation= SLA PZ NOGX NOGC
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.534100 0.000000 0.747213 )
|
|
a(2) = ( -0.267050 0.462544 0.747213 )
|
|
a(3) = ( -0.267050 -0.462544 0.747213 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.248205 -0.000000 0.446102 )
|
|
b(2) = ( -0.624103 1.080977 0.446102 )
|
|
b(3) = ( -0.624103 -1.080977 0.446102 )
|
|
|
|
|
|
PseudoPot. # 1 for As read from file:
|
|
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
As 5.00 74.90000 As( 1.00)
|
|
|
|
12 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 As tau( 1) = ( 0.0000001 0.0000000 0.5604174 )
|
|
2 As tau( 2) = ( -0.0000001 -0.0000000 -0.5604174 )
|
|
|
|
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.1672883), wk = 0.0625000
|
|
k( 2) = ( -0.1560256 -0.2702444 0.2788138), wk = 0.1875000
|
|
k( 3) = ( 0.3120513 0.5404887 -0.0557628), wk = 0.1875000
|
|
k( 4) = ( 0.1560257 0.2702444 0.0557627), wk = 0.1875000
|
|
k( 5) = ( -0.3120513 0.0000000 0.3903393), wk = 0.1875000
|
|
k( 6) = ( 0.1560257 0.8107331 0.0557627), wk = 0.3750000
|
|
k( 7) = ( 0.0000000 0.5404887 0.1672883), wk = 0.3750000
|
|
k( 8) = ( 0.6241026 -0.0000000 -0.2788138), wk = 0.1875000
|
|
k( 9) = ( 0.0000000 0.0000000 0.5018648), wk = 0.0625000
|
|
k( 10) = ( 0.4680770 0.8107331 0.1672882), wk = 0.1875000
|
|
|
|
Dense grid: 3221 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.01 MB
|
|
|
|
Estimated total dynamical RAM > 4.03 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.99960, renormalised to 10.00000
|
|
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 10.7
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -25.39785255 Ry
|
|
estimated scf accuracy < 0.01490897 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -25.39782207 Ry
|
|
estimated scf accuracy < 0.00110540 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -25.39783216 Ry
|
|
estimated scf accuracy < 0.00000170 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -25.39783392 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -25.39783392 Ry
|
|
estimated scf accuracy < 4.9E-09 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.87E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev):
|
|
|
|
-4.8412 8.1946 10.7730 10.7730 13.5185 17.1711 17.1711 18.1448
|
|
18.8991
|
|
|
|
k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev):
|
|
|
|
-3.3728 3.7843 8.4066 12.4964 12.5017 13.8211 15.6161 19.2156
|
|
19.9081
|
|
|
|
k = 0.3121 0.5405-0.0558 ( 401 PWs) bands (ev):
|
|
|
|
-1.1920 0.3084 9.2418 9.8666 11.3054 14.5071 16.6402 17.3581
|
|
22.4010
|
|
|
|
k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev):
|
|
|
|
-4.1200 5.8821 9.4410 10.2800 12.4311 16.3073 17.4912 17.9090
|
|
18.7362
|
|
|
|
k =-0.3121 0.0000 0.3903 ( 407 PWs) bands (ev):
|
|
|
|
-2.6497 4.4497 7.7156 8.1237 8.9386 15.8505 19.0324 19.9073
|
|
20.3518
|
|
|
|
k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev):
|
|
|
|
0.0256 1.4961 4.8538 6.2929 11.6914 16.1126 18.0860 21.7751
|
|
22.7883
|
|
|
|
k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev):
|
|
|
|
-1.9332 2.2608 6.9686 8.4730 12.3589 14.7570 18.4732 19.3606
|
|
20.3272
|
|
|
|
k = 0.6241-0.0000-0.2788 ( 410 PWs) bands (ev):
|
|
|
|
-0.7478 3.6236 4.1522 7.4172 8.2570 15.1670 20.3989 21.4028
|
|
24.1964
|
|
|
|
k = 0.0000 0.0000 0.5019 ( 407 PWs) bands (ev):
|
|
|
|
-2.6008 1.8997 11.1045 11.1045 13.1481 13.1481 14.2320 15.5797
|
|
23.2840
|
|
|
|
k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev):
|
|
|
|
-0.4005 0.8239 5.5714 9.1256 10.6559 15.7499 18.3248 20.9378
|
|
21.9441
|
|
|
|
the Fermi energy is 13.3381 ev
|
|
|
|
! total energy = -25.39783393 Ry
|
|
estimated scf accuracy < 3.6E-11 Ry
|
|
smearing contrib. (-TS) = 0.00000103 Ry
|
|
internal energy E=F+TS = -25.39783496 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.86700390 Ry
|
|
hartree contribution = 0.57603391 Ry
|
|
xc contribution = -6.79270504 Ry
|
|
ewald contribution = -31.04816773 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.00001455
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00001455
|
|
|
|
Total force = 0.000021 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 501.96
|
|
0.00341124 0.00000000 -0.00000000 501.81 0.00 -0.00
|
|
-0.00000000 0.00341124 0.00000000 -0.00 501.81 0.00
|
|
-0.00000000 -0.00000000 0.00341434 -0.00 -0.00 502.27
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 0.05s CPU 0.08s WALL ( 2 calls)
|
|
electrons : 1.97s CPU 2.08s WALL ( 11 calls)
|
|
update_pot : 0.07s CPU 0.07s WALL ( 9 calls)
|
|
forces : 0.04s CPU 0.04s WALL ( 11 calls)
|
|
stress : 0.08s CPU 0.08s WALL ( 11 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
hinit0 : 0.02s CPU 0.04s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.79s CPU 1.89s WALL ( 59 calls)
|
|
sum_band : 0.15s CPU 0.16s WALL ( 59 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 66 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 59 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 1420 calls)
|
|
cegterg : 1.76s CPU 1.86s WALL ( 590 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.90s CPU 0.95s WALL ( 1903 calls)
|
|
h_psi : 0.61s CPU 0.64s WALL ( 2053 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 1443 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.03s CPU 0.03s WALL ( 2053 calls)
|
|
vloc_psi : 0.56s CPU 0.59s WALL ( 2053 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 2053 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.03s WALL ( 2603 calls)
|
|
fft : 0.01s CPU 0.04s WALL ( 255 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 59 calls)
|
|
fftw : 0.57s CPU 0.60s WALL ( 34684 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 2.26s CPU 2.43s WALL
|
|
|
|
|
|
This run was terminated on: 13:38:40 2Feb2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|