Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:55 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 59 59 16 2561 2561 363 Max 60 60 17 2566 2566 367 Sum 4267 4267 1159 184493 184493 26229 bravais-lattice index = 14 lattice parameter (alat) = 13.9183 a.u. unit-cell volume = 1906.5115 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.918256 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Pb 14.00 207.20000 Pb( 1.00) Cs 9.00 132.90550 Cs( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 184493 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 656, 88) NL pseudopotentials 1.81 Mb ( 328, 362) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2566) G-vector shells 0.01 Mb ( 823) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 656, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.97 Mb ( 362, 2, 88) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 73.92255, renormalised to 74.00000 Starting wfc are 86 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.9 secs per-process dynamical memory: 120.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 = 7.47E-04, avg # of iterations = 2.4 total cpu time spent up to now is 26.5 secs total energy = -422.15020497 Ry Harris-Foulkes estimate = -422.56767623 Ry estimated scf accuracy < 0.55723528 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-04, avg # of iterations = 3.8 total cpu time spent up to now is 38.5 secs total energy = -422.24982839 Ry Harris-Foulkes estimate = -422.50978748 Ry estimated scf accuracy < 0.48377701 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 2.9 total cpu time spent up to now is 48.6 secs total energy = -422.37019002 Ry Harris-Foulkes estimate = -422.37989407 Ry estimated scf accuracy < 0.02052755 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 7.5 total cpu time spent up to now is 62.2 secs total energy = -422.37526027 Ry Harris-Foulkes estimate = -422.37528061 Ry estimated scf accuracy < 0.00052669 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-07, avg # of iterations = 8.8 total cpu time spent up to now is 76.0 secs total energy = -422.37541944 Ry Harris-Foulkes estimate = -422.37540611 Ry estimated scf accuracy < 0.00001863 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.5 total cpu time spent up to now is 88.5 secs total energy = -422.37542693 Ry Harris-Foulkes estimate = -422.37542651 Ry estimated scf accuracy < 0.00000138 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 2.7 total cpu time spent up to now is 100.9 secs total energy = -422.37542749 Ry Harris-Foulkes estimate = -422.37542742 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 114.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23049 PWs) bands (ev): -14.9692 -14.9692 -14.9344 -14.9344 -14.4854 -14.4854 -14.4854 -14.4854 -12.2112 -12.2112 -12.2112 -12.2112 -11.7715 -11.7715 -11.3411 -11.3411 -10.5615 -10.5615 -10.5127 -10.5127 -10.5127 -10.5127 -9.6844 -9.6844 -9.6844 -9.6844 -4.3422 -4.3422 -3.8846 -3.8846 -3.7701 -3.7701 -2.5825 -2.5825 -2.5825 -2.5825 -2.4037 -2.4037 -2.4037 -2.4037 -0.6068 -0.6068 -0.1200 -0.1200 -0.1200 -0.1200 1.1645 1.1645 1.3011 1.3011 1.3011 1.3011 1.7698 1.7698 1.7698 1.7698 1.8284 1.8284 1.9802 1.9802 2.1182 2.1182 2.1182 2.1182 2.1925 2.1925 2.1925 2.1925 2.3818 2.3818 2.4530 2.4530 2.4530 2.4530 4.1600 4.1600 8.1380 8.1380 8.8142 8.8142 8.8771 8.8771 8.8771 8.8771 9.0033 9.0033 9.0033 9.0033 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 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 0.3062 ( 23027 PWs) bands (ev): -14.9623 -14.9623 -14.9380 -14.9380 -14.4856 -14.4856 -14.4854 -14.4854 -12.2130 -12.2130 -12.2127 -12.2127 -11.7714 -11.7714 -11.3238 -11.3238 -10.5869 -10.5869 -10.5176 -10.5176 -10.4930 -10.4930 -9.7098 -9.7098 -9.7095 -9.7095 -4.2640 -4.2640 -3.8321 -3.8321 -3.7481 -3.7481 -2.5211 -2.5211 -2.4658 -2.4658 -2.3864 -2.3864 -2.3328 -2.3328 -0.6283 -0.6283 -0.1813 -0.1813 -0.0202 -0.0202 1.0823 1.0823 1.2352 1.2352 1.2914 1.2914 1.6533 1.6533 1.6683 1.6683 1.7083 1.7083 1.8617 1.8617 1.9044 1.9044 1.9119 1.9119 2.0756 2.0756 2.1657 2.1657 2.2911 2.2911 2.3509 2.3509 2.3703 2.3703 4.5288 4.5288 8.3313 8.3313 9.2796 9.2796 9.2812 9.2812 9.2891 9.2891 9.3374 9.3374 9.5061 9.5061 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 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 0.0000-0.6124 ( 23084 PWs) bands (ev): -14.9489 -14.9489 -14.9481 -14.9481 -14.4858 -14.4858 -14.4854 -14.4854 -12.2149 -12.2149 -12.2143 -12.2143 -11.7712 -11.7712 -11.3038 -11.3038 -10.6339 -10.6339 -10.5018 -10.5018 -10.4721 -10.4721 -9.7364 -9.7364 -9.7357 -9.7357 -4.1840 -4.1840 -3.7558 -3.7558 -3.7489 -3.7489 -2.4151 -2.4151 -2.4126 -2.4126 -2.3015 -2.3015 -2.2892 -2.2892 -0.7243 -0.7243 -0.1381 -0.1381 0.1080 0.1080 0.9342 0.9342 1.2660 1.2660 1.2803 1.2803 1.3385 1.3385 1.5312 1.5312 1.5390 1.5390 1.6644 1.6644 1.6759 1.6759 1.9697 1.9697 2.0067 2.0067 2.1114 2.1114 2.2128 2.2128 2.2664 2.2664 2.3434 2.3434 4.8649 4.8649 8.3866 8.3866 9.7002 9.7002 9.9620 9.9620 9.9664 9.9672 9.9905 9.9905 10.0035 10.1886 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 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 0.2887-0.1021 ( 23027 PWs) bands (ev): -14.9623 -14.9623 -14.9380 -14.9380 -14.4856 -14.4856 -14.4854 -14.4854 -12.2130 -12.2130 -12.2127 -12.2127 -11.7714 -11.7714 -11.3238 -11.3238 -10.5869 -10.5869 -10.5176 -10.5176 -10.4930 -10.4930 -9.7098 -9.7098 -9.7095 -9.7095 -4.2640 -4.2640 -3.8321 -3.8321 -3.7481 -3.7481 -2.5211 -2.5211 -2.4658 -2.4658 -2.3864 -2.3864 -2.3328 -2.3328 -0.6283 -0.6283 -0.1813 -0.1813 -0.0202 -0.0202 1.0823 1.0823 1.2352 1.2352 1.2914 1.2914 1.6533 1.6533 1.6683 1.6683 1.7083 1.7083 1.8617 1.8617 1.9044 1.9044 1.9119 1.9119 2.0756 2.0756 2.1657 2.1657 2.2911 2.2911 2.3509 2.3509 2.3703 2.3703 4.5288 4.5288 8.3313 8.3313 9.2796 9.2796 9.2811 9.2811 9.2891 9.2891 9.3374 9.3374 9.5061 9.5061 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 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 0.2041 ( 23044 PWs) bands (ev): -14.9609 -14.9609 -14.9383 -14.9383 -14.4859 -14.4859 -14.4852 -14.4852 -12.2163 -12.2163 -12.2108 -12.2108 -11.7713 -11.7713 -11.3184 -11.3184 -10.5661 -10.5661 -10.5200 -10.5200 -10.5146 -10.5146 -9.7540 -9.7540 -9.6819 -9.6819 -4.2378 -4.2378 -3.8183 -3.8183 -3.7363 -3.7363 -2.4971 -2.4971 -2.4393 -2.4393 -2.3461 -2.3461 -2.3345 -2.3345 -0.5828 -0.5828 -0.1428 -0.1428 -0.1094 -0.1094 0.9829 0.9829 1.2691 1.2691 1.3074 1.3074 1.6204 1.6204 1.6823 1.6823 1.7131 1.7131 1.7660 1.7660 1.8041 1.8041 1.9798 1.9798 2.0716 2.0716 2.1092 2.1092 2.1520 2.1520 2.2165 2.2165 2.4229 2.4229 4.6413 4.6413 8.4811 8.4811 9.3438 9.3439 9.4222 9.4222 9.5211 9.5211 9.5441 9.5441 9.6488 9.6488 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 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 0.2887-0.7144 ( 23044 PWs) bands (ev): -14.9518 -14.9518 -14.9441 -14.9441 -14.4861 -14.4861 -14.4852 -14.4852 -12.2181 -12.2181 -12.2125 -12.2125 -11.7712 -11.7712 -11.2988 -11.2988 -10.5946 -10.5946 -10.5226 -10.5226 -10.4967 -10.4967 -9.7784 -9.7784 -9.7068 -9.7068 -4.1596 -4.1596 -3.7549 -3.7549 -3.7210 -3.7210 -2.4047 -2.4047 -2.3391 -2.3391 -2.3088 -2.3088 -2.2788 -2.2788 -0.6069 -0.6069 -0.1803 -0.1803 0.0019 0.0019 0.8619 0.8619 1.1352 1.1352 1.3078 1.3078 1.4813 1.4813 1.5197 1.5197 1.5527 1.5527 1.6973 1.6973 1.7404 1.7404 1.8728 1.8728 1.9629 1.9629 1.9855 1.9855 2.0796 2.0796 2.1521 2.1521 2.3401 2.3401 4.9642 4.9642 8.6658 8.6658 9.9007 9.9007 10.0156 10.0156 10.0429 10.0429 10.2106 10.2107 10.4163 10.4165 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 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 0.2887-0.4082 ( 23026 PWs) bands (ev): -14.9542 -14.9542 -14.9428 -14.9428 -14.4857 -14.4857 -14.4855 -14.4855 -12.2149 -12.2149 -12.2145 -12.2145 -11.7712 -11.7712 -11.3050 -11.3050 -10.5946 -10.5946 -10.5335 -10.5335 -10.4825 -10.4825 -9.7360 -9.7360 -9.7320 -9.7320 -4.1860 -4.1860 -3.7721 -3.7721 -3.7302 -3.7302 -2.4283 -2.4283 -2.3572 -2.3572 -2.3526 -2.3526 -2.2902 -2.2902 -0.6209 -0.6209 -0.2133 -0.2133 0.0382 0.0382 0.9741 0.9741 1.1216 1.1216 1.2658 1.2658 1.4938 1.4938 1.5919 1.5919 1.6259 1.6259 1.6668 1.6668 1.8650 1.8650 1.8962 1.8962 1.9217 1.9217 2.0482 2.0482 2.1348 2.1348 2.2417 2.2417 2.3077 2.3077 4.8614 4.8614 8.5616 8.5616 9.6803 9.6803 9.7354 9.7354 9.9760 9.9760 10.0220 10.0221 10.0624 10.0624 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 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 0.2041 ( 23084 PWs) bands (ev): -14.9489 -14.9489 -14.9481 -14.9481 -14.4858 -14.4858 -14.4854 -14.4854 -12.2149 -12.2149 -12.2143 -12.2143 -11.7712 -11.7712 -11.3038 -11.3038 -10.6339 -10.6339 -10.5018 -10.5018 -10.4721 -10.4721 -9.7364 -9.7364 -9.7357 -9.7357 -4.1840 -4.1840 -3.7558 -3.7558 -3.7489 -3.7489 -2.4151 -2.4151 -2.4126 -2.4126 -2.3015 -2.3015 -2.2892 -2.2892 -0.7243 -0.7243 -0.1381 -0.1381 0.1080 0.1080 0.9342 0.9342 1.2660 1.2660 1.2803 1.2803 1.3385 1.3385 1.5312 1.5312 1.5390 1.5390 1.6644 1.6644 1.6759 1.6759 1.9697 1.9697 2.0067 2.0067 2.1114 2.1114 2.2128 2.2128 2.2664 2.2664 2.3434 2.3434 4.8649 4.8649 8.3866 8.3866 9.7002 9.7002 9.9620 9.9620 9.9664 9.9670 9.9905 9.9905 10.0035 10.1885 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 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 0.5103 ( 23044 PWs) bands (ev): -14.9518 -14.9518 -14.9441 -14.9441 -14.4861 -14.4861 -14.4852 -14.4852 -12.2181 -12.2181 -12.2125 -12.2125 -11.7712 -11.7712 -11.2988 -11.2988 -10.5946 -10.5946 -10.5226 -10.5226 -10.4967 -10.4967 -9.7784 -9.7784 -9.7068 -9.7068 -4.1596 -4.1596 -3.7549 -3.7549 -3.7210 -3.7210 -2.4047 -2.4047 -2.3391 -2.3391 -2.3088 -2.3088 -2.2788 -2.2788 -0.6069 -0.6069 -0.1803 -0.1803 0.0019 0.0019 0.8619 0.8619 1.1352 1.1352 1.3078 1.3078 1.4813 1.4813 1.5197 1.5197 1.5527 1.5527 1.6973 1.6973 1.7404 1.7404 1.8728 1.8728 1.9629 1.9629 1.9855 1.9855 2.0796 2.0796 2.1521 2.1521 2.3401 2.3401 4.9642 4.9642 8.6658 8.6658 9.9007 9.9007 10.0156 10.0157 10.0429 10.0429 10.2106 10.2106 10.4163 10.4164 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 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 = 0.0000-0.5774-0.4082 ( 23036 PWs) bands (ev): -14.9526 -14.9526 -14.9421 -14.9421 -14.4865 -14.4865 -14.4849 -14.4849 -12.2217 -12.2217 -12.2104 -12.2104 -11.7711 -11.7711 -11.2934 -11.2934 -10.5707 -10.5707 -10.5272 -10.5272 -10.5149 -10.5149 -9.8264 -9.8264 -9.6794 -9.6794 -4.1323 -4.1323 -3.7503 -3.7503 -3.6999 -3.6999 -2.4068 -2.4068 -2.2843 -2.2843 -2.2738 -2.2738 -2.2651 -2.2651 -0.5508 -0.5508 -0.1762 -0.1762 -0.0367 -0.0367 0.6988 0.6988 1.3171 1.3171 1.3282 1.3282 1.3471 1.3471 1.3816 1.3816 1.5927 1.5927 1.7133 1.7133 1.7316 1.7316 1.8534 1.8534 1.8640 1.8640 1.9146 1.9146 1.9409 1.9409 2.1165 2.1165 2.4117 2.4117 5.0562 5.0562 8.8389 8.8389 10.0185 10.0185 10.1153 10.1154 10.2347 10.2347 10.4656 10.4656 10.5703 10.5703 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 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 = 0.2500-0.7217 0.1021 ( 23044 PWs) bands (ev): -14.9518 -14.9518 -14.9441 -14.9441 -14.4861 -14.4861 -14.4852 -14.4852 -12.2181 -12.2181 -12.2125 -12.2125 -11.7712 -11.7712 -11.2988 -11.2988 -10.5946 -10.5946 -10.5226 -10.5226 -10.4967 -10.4967 -9.7784 -9.7784 -9.7068 -9.7068 -4.1596 -4.1596 -3.7549 -3.7549 -3.7210 -3.7210 -2.4047 -2.4047 -2.3391 -2.3391 -2.3088 -2.3088 -2.2788 -2.2788 -0.6069 -0.6069 -0.1803 -0.1803 0.0019 0.0019 0.8619 0.8619 1.1352 1.1352 1.3078 1.3078 1.4813 1.4813 1.5197 1.5197 1.5527 1.5527 1.6973 1.6973 1.7404 1.7404 1.8728 1.8728 1.9629 1.9629 1.9855 1.9855 2.0796 2.0796 2.1521 2.1521 2.3401 2.3401 4.9642 4.9642 8.6658 8.6658 9.9007 9.9007 10.0157 10.0157 10.0429 10.0430 10.2107 10.2107 10.4164 10.4165 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 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 = 0.2500-0.7217 0.4082 ( 23026 PWs) bands (ev): -14.9542 -14.9542 -14.9428 -14.9428 -14.4857 -14.4857 -14.4855 -14.4855 -12.2149 -12.2149 -12.2145 -12.2145 -11.7712 -11.7712 -11.3050 -11.3050 -10.5946 -10.5946 -10.5335 -10.5335 -10.4825 -10.4825 -9.7360 -9.7360 -9.7320 -9.7320 -4.1860 -4.1860 -3.7721 -3.7721 -3.7302 -3.7302 -2.4283 -2.4283 -2.3572 -2.3572 -2.3526 -2.3526 -2.2902 -2.2902 -0.6209 -0.6209 -0.2133 -0.2133 0.0382 0.0382 0.9741 0.9741 1.1216 1.1216 1.2658 1.2658 1.4938 1.4938 1.5919 1.5919 1.6259 1.6259 1.6668 1.6668 1.8650 1.8650 1.8962 1.8962 1.9217 1.9217 2.0482 2.0482 2.1348 2.1348 2.2417 2.2417 2.3077 2.3077 4.8614 4.8614 8.5616 8.5616 9.6803 9.6803 9.7354 9.7354 9.9760 9.9761 10.0220 10.0221 10.0624 10.0624 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 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 = 0.2500-0.7217-0.2041 ( 22940 PWs) bands (ev): -14.9474 -14.9474 -14.9473 -14.9473 -14.4861 -14.4861 -14.4853 -14.4853 -12.2189 -12.2189 -12.2131 -12.2131 -11.7711 -11.7711 -11.2924 -11.2924 -10.5734 -10.5734 -10.5286 -10.5286 -10.5187 -10.5187 -9.7828 -9.7828 -9.7161 -9.7161 -4.1346 -4.1346 -3.7318 -3.7318 -3.7157 -3.7157 -2.3464 -2.3464 -2.3352 -2.3352 -2.2843 -2.2843 -2.2715 -2.2715 -0.5530 -0.5530 -0.1566 -0.1566 -0.0832 -0.0832 0.9002 0.9002 0.9271 0.9271 1.3759 1.3759 1.5277 1.5277 1.5330 1.5330 1.6241 1.6241 1.6429 1.6429 1.6768 1.6768 1.7365 1.7365 1.8749 1.8749 1.9247 1.9247 2.0789 2.0789 2.1990 2.1990 2.2183 2.2183 5.0662 5.0662 8.8199 8.8199 10.1920 10.1920 10.3347 10.3347 10.4260 10.4260 10.5337 10.5337 10.6926 10.6926 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 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 3.4871 ev ! total energy = -422.37542752 Ry Harris-Foulkes estimate = -422.37542752 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.24619250 Ry hartree contribution = 101.62811122 Ry xc contribution = -110.19080076 Ry ewald contribution = -274.56654549 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2PbCl6.save init_run : 3.52s CPU 3.67s WALL ( 1 calls) electrons : 106.76s CPU 107.56s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 2.81s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 91.50s CPU 92.15s WALL ( 9 calls) sum_band : 12.72s CPU 12.82s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.10s WALL ( 9 calls) newd : 2.64s CPU 2.66s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.29s WALL ( 247 calls) cegterg : 86.40s CPU 86.98s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.98s WALL ( 117 calls) addusdens : 0.61s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 63.39s CPU 63.92s WALL ( 673 calls) s_psi : 2.89s CPU 2.88s WALL ( 673 calls) g_psi : 0.10s CPU 0.08s WALL ( 543 calls) cdiaghg : 14.70s CPU 14.73s WALL ( 647 calls) cegterg:over : 2.82s CPU 2.85s WALL ( 543 calls) cegterg:upda : 2.42s CPU 2.43s WALL ( 543 calls) cegterg:last : 0.75s CPU 0.75s WALL ( 117 calls) cdiaghg:chol : 0.60s CPU 0.62s WALL ( 647 calls) cdiaghg:inve : 0.47s CPU 0.44s WALL ( 647 calls) cdiaghg:para : 1.00s CPU 0.94s WALL ( 1294 calls) Called by h_psi: h_psi:vloc : 55.50s CPU 56.01s WALL ( 673 calls) h_psi:vnl : 7.78s CPU 7.80s WALL ( 673 calls) add_vuspsi : 4.21s CPU 4.24s WALL ( 673 calls) General routines calbec : 4.68s CPU 4.71s WALL ( 790 calls) fft : 0.19s CPU 0.19s WALL ( 173 calls) fftw : 62.43s CPU 63.02s WALL ( 138816 calls) Parallel routines fft_scatter : 34.31s CPU 34.25s WALL ( 138989 calls) PWSCF : 1m57.98s CPU 2m 1.37s WALL This run was terminated on: 8: 0:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=