Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:46: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 34 9 5102 1294 187 Max 87 35 10 5107 1313 196 Sum 6205 2515 685 367553 93807 13673 bravais-lattice index = 14 lattice parameter (alat) = 14.0407 a.u. unit-cell volume = 2227.4376 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.040664 celldm(2)= 1.000000 celldm(3)= 0.929206 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.929206 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076188 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2690469), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5380939), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2690469), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5380939), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2690469), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5380939), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2690469), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5380939), wk = 0.0937500 k( 13) = ( -0.2500000 -0.4330127 0.2690469), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 367553 G-vectors FFT dimensions: ( 96, 96, 90) Smooth grid: 93807 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 344, 86) NL pseudopotentials 0.71 Mb ( 172, 272) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5104) G-vector shells 0.02 Mb ( 2510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 344, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 71.99781, renormalised to 72.00000 Starting wfc are 84 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 5.5 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 1.7 total cpu time spent up to now is 16.5 secs total energy = -509.95046476 Ry Harris-Foulkes estimate = -510.21158828 Ry estimated scf accuracy < 0.34024498 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 3.2 total cpu time spent up to now is 23.1 secs total energy = -509.96667331 Ry Harris-Foulkes estimate = -510.30277192 Ry estimated scf accuracy < 0.77674071 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.1 secs total energy = -510.12254566 Ry Harris-Foulkes estimate = -510.12580265 Ry estimated scf accuracy < 0.00829215 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 4.4 total cpu time spent up to now is 36.2 secs total energy = -510.12456037 Ry Harris-Foulkes estimate = -510.12477505 Ry estimated scf accuracy < 0.00060747 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-07, avg # of iterations = 7.2 total cpu time spent up to now is 43.9 secs total energy = -510.12468214 Ry Harris-Foulkes estimate = -510.12469930 Ry estimated scf accuracy < 0.00004039 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 50.5 secs total energy = -510.12469321 Ry Harris-Foulkes estimate = -510.12469364 Ry estimated scf accuracy < 0.00000215 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs total energy = -510.12469370 Ry Harris-Foulkes estimate = -510.12469367 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 63.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11729 PWs) bands (ev): -20.1409 -20.1409 -20.1383 -20.1383 -20.1379 -20.1379 -20.1370 -20.1370 -17.1704 -17.1704 -17.1695 -17.1695 -17.1665 -17.1665 -17.1636 -17.1636 -17.1508 -17.1508 -17.1456 -17.1456 -9.0851 -9.0851 -7.7401 -7.7401 -7.6348 -7.6348 -7.6103 -7.6103 -7.5122 -7.5122 -7.5046 -7.5046 -6.3341 -6.3341 -5.0767 -5.0767 0.0544 0.0544 0.4458 0.4458 0.5168 0.5168 0.8879 0.8879 1.0774 1.0774 1.5269 1.5269 1.5273 1.5273 2.1197 2.1197 2.1899 2.1899 2.2258 2.2258 2.4005 2.4005 2.5739 2.5739 2.9732 2.9732 3.0631 3.0631 3.2081 3.2081 3.5756 3.5756 3.7603 3.7603 3.8495 3.8495 5.5871 5.5871 6.9903 6.9903 7.0146 7.0146 7.4144 7.4144 8.2088 8.2088 8.3798 8.3798 9.4359 9.4360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2690 ( 11728 PWs) bands (ev): -20.1409 -20.1409 -20.1383 -20.1383 -20.1379 -20.1379 -20.1370 -20.1370 -17.1704 -17.1704 -17.1695 -17.1695 -17.1665 -17.1665 -17.1636 -17.1636 -17.1508 -17.1508 -17.1456 -17.1456 -9.0332 -9.0332 -7.8588 -7.8588 -7.6316 -7.6316 -7.6069 -7.6069 -7.5118 -7.5118 -7.5040 -7.5040 -6.3307 -6.3307 -4.9623 -4.9623 -0.0883 -0.0883 0.2229 0.2229 0.3562 0.3562 0.7037 0.7037 0.9157 0.9157 1.2577 1.2577 1.7172 1.7172 2.4174 2.4174 2.4753 2.4753 2.6599 2.6599 2.6693 2.6693 2.7553 2.7553 3.0744 3.0744 3.1404 3.1404 3.3957 3.3957 3.5587 3.5587 3.7884 3.7884 3.8591 3.8591 5.3779 5.3779 6.5337 6.5337 6.8052 6.8052 7.1560 7.1560 7.6352 7.6352 8.0097 8.0097 9.8350 9.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5381 ( 11728 PWs) bands (ev): -20.1409 -20.1409 -20.1383 -20.1383 -20.1379 -20.1379 -20.1370 -20.1370 -17.1704 -17.1704 -17.1695 -17.1695 -17.1665 -17.1665 -17.1636 -17.1636 -17.1508 -17.1508 -17.1456 -17.1456 -8.9721 -8.9721 -7.9816 -7.9816 -7.6283 -7.6283 -7.6035 -7.6035 -7.5112 -7.5112 -7.5034 -7.5034 -6.3273 -6.3273 -4.8514 -4.8514 -0.2110 -0.2110 0.0597 0.0597 0.2314 0.2314 0.5570 0.5570 0.7787 0.7787 1.0565 1.0565 2.1414 2.1414 2.2037 2.2037 2.8359 2.8359 2.8735 2.8735 2.9811 2.9811 3.0150 3.0150 3.0297 3.0297 3.3798 3.3798 3.5460 3.5460 3.7319 3.7319 3.8082 3.8082 4.0274 4.0274 5.0999 5.0999 5.9906 5.9906 6.6093 6.6093 6.8877 6.8877 7.0994 7.0994 7.6522 7.6522 10.1178 10.1178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 11700 PWs) bands (ev): -20.1407 -20.1407 -20.1389 -20.1389 -20.1376 -20.1376 -20.1369 -20.1369 -17.1723 -17.1723 -17.1691 -17.1691 -17.1662 -17.1662 -17.1626 -17.1626 -17.1500 -17.1500 -17.1461 -17.1461 -8.9574 -8.9574 -7.9674 -7.9674 -7.7216 -7.7216 -7.6715 -7.6715 -7.5138 -7.5138 -7.4760 -7.4760 -6.0183 -6.0183 -5.1337 -5.1337 0.0535 0.0535 0.3426 0.3426 0.4747 0.4747 0.6836 0.6836 1.1029 1.1029 1.4982 1.4982 1.8318 1.8318 2.0285 2.0285 2.1618 2.1618 2.4292 2.4292 2.5066 2.5066 2.7160 2.7160 2.9373 2.9373 3.1495 3.1495 3.2366 3.2366 3.4047 3.4047 3.7780 3.7780 3.8951 3.8951 5.6934 5.6934 6.5735 6.5735 7.1075 7.1075 7.3333 7.3333 7.8040 7.8040 8.1250 8.1250 9.6713 9.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2690 ( 11738 PWs) bands (ev): -20.1407 -20.1407 -20.1389 -20.1389 -20.1376 -20.1376 -20.1369 -20.1369 -17.1724 -17.1724 -17.1691 -17.1691 -17.1662 -17.1662 -17.1626 -17.1626 -17.1500 -17.1500 -17.1460 -17.1460 -8.9081 -8.9081 -7.9424 -7.9424 -7.7971 -7.7971 -7.6800 -7.6800 -7.5427 -7.5427 -7.4936 -7.4936 -6.0209 -6.0209 -5.0480 -5.0480 -0.0676 -0.0676 0.1726 0.1726 0.4815 0.4815 0.6720 0.6720 1.1208 1.1208 1.3987 1.3987 1.8364 1.8364 2.1558 2.1558 2.2372 2.2372 2.5361 2.5361 2.6280 2.6280 2.8590 2.8590 3.0405 3.0405 3.2148 3.2148 3.2962 3.2962 3.5336 3.5336 3.6745 3.6745 3.8712 3.8712 5.6404 5.6404 6.2667 6.2667 7.0396 7.0396 7.3384 7.3384 7.5128 7.5128 7.9793 7.9793 9.8414 9.8415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5381 ( 11752 PWs) bands (ev): -20.1407 -20.1407 -20.1389 -20.1389 -20.1376 -20.1376 -20.1369 -20.1369 -17.1724 -17.1724 -17.1691 -17.1691 -17.1662 -17.1662 -17.1626 -17.1626 -17.1500 -17.1500 -17.1460 -17.1460 -8.8502 -8.8502 -7.9145 -7.9145 -7.9057 -7.9057 -7.6563 -7.6563 -7.5556 -7.5556 -7.5339 -7.5339 -6.0234 -6.0234 -4.9659 -4.9659 -0.1724 -0.1724 0.1376 0.1376 0.3321 0.3321 0.7179 0.7179 1.0426 1.0426 1.2908 1.2908 1.9046 1.9046 2.2359 2.2359 2.4771 2.4771 2.6843 2.6843 2.7704 2.7704 2.9089 2.9089 3.1114 3.1114 3.2331 3.2331 3.4101 3.4101 3.4768 3.4768 3.6475 3.6475 3.9029 3.9029 5.5591 5.5591 6.0737 6.0737 7.0203 7.0203 7.2501 7.2501 7.3097 7.3097 7.6613 7.6613 10.2002 10.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11718 PWs) bands (ev): -20.1403 -20.1403 -20.1396 -20.1396 -20.1372 -20.1372 -20.1370 -20.1370 -17.1721 -17.1721 -17.1718 -17.1718 -17.1639 -17.1639 -17.1628 -17.1628 -17.1488 -17.1488 -17.1469 -17.1469 -8.7159 -8.7159 -8.3556 -8.3556 -7.7691 -7.7691 -7.6019 -7.6019 -7.5357 -7.5357 -7.4977 -7.4977 -5.6805 -5.6805 -5.2646 -5.2646 0.0673 0.0673 0.3124 0.3124 0.4523 0.4523 0.5528 0.5528 0.8807 0.8807 1.5623 1.5623 1.9249 1.9249 2.0406 2.0406 2.3545 2.3545 2.5401 2.5401 2.6351 2.6351 2.6557 2.6557 2.9662 2.9662 3.1352 3.1352 3.4431 3.4431 3.5398 3.5398 3.7404 3.7404 3.8222 3.8222 5.9074 5.9074 5.9208 5.9208 7.1669 7.1669 7.1940 7.1940 7.4680 7.4680 7.9679 7.9679 9.0533 9.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2690 ( 11728 PWs) bands (ev): -20.1403 -20.1403 -20.1396 -20.1396 -20.1372 -20.1372 -20.1370 -20.1370 -17.1721 -17.1721 -17.1719 -17.1719 -17.1639 -17.1639 -17.1628 -17.1628 -17.1487 -17.1487 -17.1469 -17.1469 -8.6734 -8.6734 -8.3147 -8.3147 -7.7381 -7.7381 -7.6839 -7.6839 -7.6011 -7.6011 -7.5218 -7.5218 -5.6785 -5.6785 -5.2153 -5.2153 -0.0926 -0.0926 0.4048 0.4048 0.5203 0.5203 0.6691 0.6691 1.0014 1.0014 1.4924 1.4924 1.8537 1.8537 2.0201 2.0201 2.3142 2.3142 2.4748 2.4748 2.6904 2.6904 2.8323 2.8323 2.9839 2.9839 3.1235 3.1235 3.2892 3.2892 3.5711 3.5711 3.6044 3.6044 3.7815 3.7815 5.8454 5.8454 6.0746 6.0746 7.2534 7.2534 7.4497 7.4497 7.4905 7.4905 7.6807 7.6807 9.3484 9.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5381 ( 11732 PWs) bands (ev): -20.1403 -20.1403 -20.1396 -20.1396 -20.1372 -20.1372 -20.1370 -20.1370 -17.1721 -17.1721 -17.1719 -17.1719 -17.1639 -17.1639 -17.1628 -17.1628 -17.1487 -17.1487 -17.1469 -17.1469 -8.6243 -8.6243 -8.2662 -8.2662 -7.7707 -7.7707 -7.6962 -7.6962 -7.6680 -7.6680 -7.5624 -7.5624 -5.6768 -5.6768 -5.1678 -5.1678 -0.2303 -0.2303 0.4874 0.4874 0.7019 0.7019 0.7919 0.7919 1.0897 1.0897 1.3355 1.3355 1.7548 1.7548 1.8724 1.8724 2.4608 2.4608 2.5377 2.5377 2.6122 2.6122 2.8486 2.8486 3.0670 3.0670 3.1621 3.1621 3.3418 3.3418 3.3627 3.3627 3.5058 3.5058 3.7912 3.7912 5.7807 5.7807 6.1220 6.1220 7.1865 7.1865 7.5000 7.5000 7.7093 7.7093 7.7803 7.7803 9.6919 9.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 11725 PWs) bands (ev): -20.1404 -20.1404 -20.1395 -20.1395 -20.1375 -20.1375 -20.1368 -20.1368 -17.1734 -17.1734 -17.1694 -17.1694 -17.1662 -17.1662 -17.1616 -17.1616 -17.1488 -17.1488 -17.1469 -17.1469 -8.7298 -8.7298 -8.3088 -8.3088 -7.8408 -7.8408 -7.6098 -7.6098 -7.5387 -7.5387 -7.4486 -7.4486 -5.6669 -5.6669 -5.2781 -5.2781 0.1047 0.1047 0.2432 0.2432 0.4008 0.4008 0.6159 0.6159 0.9852 0.9852 1.4745 1.4745 1.8339 1.8339 2.1050 2.1050 2.2278 2.2278 2.4882 2.4882 2.7122 2.7122 2.8513 2.8513 2.9717 2.9717 3.1534 3.1534 3.3116 3.3116 3.6060 3.6060 3.7375 3.7375 3.8605 3.8605 5.7420 5.7420 6.0264 6.0264 7.0504 7.0504 7.2877 7.2877 7.5558 7.5558 7.8284 7.8284 9.4164 9.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2690 ( 11735 PWs) bands (ev): -20.1404 -20.1404 -20.1395 -20.1395 -20.1375 -20.1375 -20.1368 -20.1368 -17.1734 -17.1734 -17.1694 -17.1694 -17.1662 -17.1662 -17.1616 -17.1616 -17.1488 -17.1488 -17.1469 -17.1469 -8.6810 -8.6810 -8.2603 -8.2603 -7.8136 -7.8136 -7.7105 -7.7105 -7.6160 -7.6160 -7.4744 -7.4744 -5.6326 -5.6326 -5.2074 -5.2074 -0.0724 -0.0724 0.0540 0.0540 0.4130 0.4130 0.7481 0.7481 0.9222 0.9222 1.4678 1.4678 1.8963 1.8963 2.2279 2.2279 2.4935 2.4935 2.5565 2.5565 2.7225 2.7225 2.8910 2.8910 2.9540 2.9540 3.2551 3.2551 3.3261 3.3261 3.6305 3.6305 3.7413 3.7413 3.8835 3.8835 5.6251 5.6251 5.9200 5.9200 6.9367 6.9367 7.1626 7.1626 7.3425 7.3425 7.5566 7.5566 9.4743 9.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5381 ( 11738 PWs) bands (ev): -20.1404 -20.1404 -20.1395 -20.1395 -20.1375 -20.1375 -20.1368 -20.1368 -17.1735 -17.1735 -17.1694 -17.1694 -17.1662 -17.1662 -17.1616 -17.1616 -17.1487 -17.1487 -17.1469 -17.1469 -8.6345 -8.6345 -8.2357 -8.2357 -7.7898 -7.7898 -7.7313 -7.7313 -7.6387 -7.6387 -7.5629 -7.5629 -5.6549 -5.6549 -5.1853 -5.1853 -0.0045 -0.0045 0.1141 0.1141 0.6176 0.6176 0.8483 0.8483 1.1327 1.1327 1.4477 1.4477 1.7010 1.7010 2.1778 2.1778 2.2916 2.2916 2.5177 2.5177 2.7246 2.7246 2.7999 2.7999 3.0272 3.0272 3.2440 3.2440 3.2831 3.2831 3.3858 3.3858 3.4869 3.4869 3.6281 3.6281 5.9460 5.9460 6.1315 6.1315 7.2596 7.2596 7.3810 7.3810 7.6153 7.6153 7.7133 7.7133 9.8160 9.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2690 ( 11735 PWs) bands (ev): -20.1404 -20.1404 -20.1395 -20.1395 -20.1375 -20.1375 -20.1368 -20.1368 -17.1734 -17.1734 -17.1694 -17.1694 -17.1662 -17.1662 -17.1616 -17.1616 -17.1488 -17.1488 -17.1469 -17.1469 -8.6903 -8.6903 -8.2884 -8.2884 -7.7832 -7.7832 -7.6769 -7.6769 -7.5574 -7.5574 -7.5189 -7.5189 -5.6895 -5.6895 -5.2540 -5.2540 0.1791 0.1791 0.3410 0.3410 0.5916 0.5916 0.6961 0.6961 1.2064 1.2064 1.4652 1.4652 1.7524 1.7524 1.9187 1.9187 2.1192 2.1192 2.3200 2.3200 2.6135 2.6135 2.8906 2.8906 2.9656 2.9656 3.1024 3.1024 3.2528 3.2528 3.4638 3.4638 3.5725 3.5725 3.6126 3.6126 6.0574 6.0574 6.1822 6.1822 7.4133 7.4133 7.5801 7.5801 7.7417 7.7417 7.9847 7.9847 9.7695 9.7696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5289 ev ! total energy = -510.12469372 Ry Harris-Foulkes estimate = -510.12469372 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -213.99064604 Ry hartree contribution = 136.75123352 Ry xc contribution = -159.18277490 Ry ewald contribution = -273.70250630 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BiI3.save init_run : 2.31s CPU 2.48s WALL ( 1 calls) electrons : 56.12s CPU 58.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.70s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 46.41s CPU 46.93s WALL ( 9 calls) sum_band : 7.96s CPU 8.81s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.15s CPU 0.15s WALL ( 9 calls) newd : 1.55s CPU 2.36s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 247 calls) cegterg : 44.88s CPU 45.25s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.06s WALL ( 117 calls) addusdens : 0.91s CPU 1.69s WALL ( 9 calls) Called by *egterg: h_psi : 29.22s CPU 29.58s WALL ( 541 calls) s_psi : 2.34s CPU 2.35s WALL ( 541 calls) g_psi : 0.02s CPU 0.03s WALL ( 411 calls) cdiaghg : 10.94s CPU 10.94s WALL ( 515 calls) cegterg:over : 1.45s CPU 1.49s WALL ( 411 calls) cegterg:upda : 0.90s CPU 0.94s WALL ( 411 calls) cegterg:last : 0.39s CPU 0.36s WALL ( 117 calls) cdiaghg:chol : 0.40s CPU 0.41s WALL ( 515 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 515 calls) cdiaghg:para : 0.69s CPU 0.69s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 25.54s CPU 25.85s WALL ( 541 calls) h_psi:vnl : 3.65s CPU 3.67s WALL ( 541 calls) add_vuspsi : 1.95s CPU 1.94s WALL ( 541 calls) General routines calbec : 2.33s CPU 2.35s WALL ( 658 calls) fft : 0.46s CPU 0.43s WALL ( 273 calls) ffts : 0.03s CPU 0.04s WALL ( 72 calls) fftw : 28.51s CPU 28.88s WALL ( 127284 calls) interpolate : 0.16s CPU 0.15s WALL ( 72 calls) Parallel routines fft_scatter : 19.94s CPU 20.19s WALL ( 127629 calls) PWSCF : 1m 3.53s CPU 1m 8.21s WALL This run was terminated on: 1:47:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=