Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:10 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 109 70 19 8623 4451 611 Max 110 71 20 8632 4483 619 Sum 7917 5107 1371 621249 321521 44371 bravais-lattice index = 14 lattice parameter (alat) = 12.0353 a.u. unit-cell volume = 2277.8602 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 12.035287 celldm(2)= 1.075524 celldm(3)= 1.214891 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.075524 0.000000 ) a(3) = ( 0.000000 0.000000 1.214891 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.929779 -0.000000 ) b(3) = ( 0.000000 0.000000 0.823119 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 1.00) S 6.00 32.06500 S( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6074457 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6074457 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2743730), wk = 0.0555556 k( 3) = ( 0.0000000 0.3099263 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3099263 0.2743730), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2743730), wk = 0.1111111 k( 7) = ( 0.2500000 0.3099263 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3099263 0.2743730), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2743730), wk = 0.0555556 k( 11) = ( -0.5000000 0.3099263 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3099263 0.2743730), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 621249 G-vectors FFT dimensions: ( 100, 108, 120) Smooth grid: 321521 G-vectors FFT dimensions: ( 80, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.91 Mb ( 1138, 110) NL pseudopotentials 3.68 Mb ( 569, 424) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 8628) G-vector shells 0.03 Mb ( 4369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.64 Mb ( 1138, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.42 Mb ( 424, 2, 110) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 91.97218, renormalised to 92.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 43.2 secs total energy = -451.93973859 Ry Harris-Foulkes estimate = -452.41577501 Ry estimated scf accuracy < 0.77062362 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-04, avg # of iterations = 3.8 total cpu time spent up to now is 63.8 secs total energy = -452.07998032 Ry Harris-Foulkes estimate = -452.36278573 Ry estimated scf accuracy < 0.53205294 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 2.2 total cpu time spent up to now is 81.3 secs total energy = -452.20768222 Ry Harris-Foulkes estimate = -452.22824640 Ry estimated scf accuracy < 0.04301678 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 3.8 total cpu time spent up to now is 99.8 secs total energy = -452.21883925 Ry Harris-Foulkes estimate = -452.22011070 Ry estimated scf accuracy < 0.00340335 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 7.4 total cpu time spent up to now is 123.4 secs total energy = -452.21972667 Ry Harris-Foulkes estimate = -452.22000117 Ry estimated scf accuracy < 0.00057390 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 2.8 total cpu time spent up to now is 140.9 secs total energy = -452.21986399 Ry Harris-Foulkes estimate = -452.21986995 Ry estimated scf accuracy < 0.00002314 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 162.3 secs total energy = -452.21987539 Ry Harris-Foulkes estimate = -452.21987743 Ry estimated scf accuracy < 0.00000554 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 181.2 secs total energy = -452.21987673 Ry Harris-Foulkes estimate = -452.21987676 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 2.9 total cpu time spent up to now is 198.3 secs total energy = -452.21987683 Ry Harris-Foulkes estimate = -452.21987685 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-11, avg # of iterations = 3.0 total cpu time spent up to now is 217.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 40197 PWs) bands (ev): -40.4614 -40.4614 -40.4610 -40.4610 -40.4609 -40.4609 -40.4605 -40.4605 -9.5580 -9.5580 -9.2832 -9.2832 -7.9376 -7.9376 -7.9146 -7.9146 -7.9016 -7.9016 -7.8221 -7.8221 -7.7657 -7.7657 -7.7594 -7.7594 -4.0994 -4.0994 -3.9772 -3.9772 -3.9478 -3.9478 -3.9261 -3.9261 -3.5648 -3.5648 -3.4751 -3.4751 -3.3019 -3.3019 -3.2863 -3.2863 -3.2738 -3.2738 -3.2576 -3.2576 -3.2020 -3.2020 -2.6722 -2.6722 -0.7231 -0.7231 -0.2320 -0.2320 0.0063 0.0063 0.0388 0.0388 0.3609 0.3609 0.4923 0.4923 0.9963 0.9963 1.1523 1.1523 1.7633 1.7633 1.8670 1.8670 1.8702 1.8702 1.9418 1.9418 2.2678 2.2678 2.3793 2.3793 2.3940 2.3940 2.5843 2.5843 2.9310 2.9310 3.0738 3.0738 3.3045 3.3045 3.3799 3.3799 3.4255 3.4255 3.4977 3.4977 5.9197 5.9197 6.5130 6.5130 7.6544 7.6544 7.8084 7.8084 8.2235 8.2235 8.3546 8.3546 8.3966 8.3966 8.8535 8.8535 9.3829 9.3829 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2744 ( 40233 PWs) bands (ev): -40.4612 -40.4612 -40.4610 -40.4610 -40.4609 -40.4609 -40.4606 -40.4606 -9.4839 -9.4838 -9.3436 -9.3436 -7.9600 -7.9570 -7.8972 -7.8946 -7.8599 -7.8590 -7.8275 -7.8273 -7.8227 -7.8209 -7.7886 -7.7841 -4.1425 -4.1326 -4.0884 -4.0727 -3.9537 -3.9356 -3.9323 -3.9248 -3.5954 -3.5627 -3.5253 -3.4975 -3.3134 -3.2992 -3.2989 -3.2925 -3.2705 -3.2574 -3.2477 -3.2452 -2.8870 -2.8487 -2.6726 -2.6564 -0.3611 -0.3498 -0.2498 -0.2351 -0.1658 -0.1503 0.1680 0.1769 0.4091 0.4408 0.5247 0.5313 0.8989 0.9055 1.0183 1.0291 1.6727 1.6762 1.7031 1.7111 1.8077 1.8155 1.9088 1.9162 2.2762 2.2888 2.3180 2.3209 2.6015 2.6077 2.6374 2.6376 2.8158 2.8234 2.8637 2.8705 3.0312 3.0388 3.0999 3.1110 3.2262 3.2274 3.2863 3.2951 6.7862 6.7959 7.0900 7.0943 7.7308 7.7379 7.7955 7.8023 8.2050 8.2051 8.2998 8.3059 8.7364 8.7486 8.8558 8.8682 9.2961 9.3475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3099-0.0000 ( 40262 PWs) bands (ev): -40.4614 -40.4614 -40.4610 -40.4610 -40.4609 -40.4609 -40.4605 -40.4605 -9.4898 -9.4897 -9.3191 -9.3189 -8.0261 -8.0253 -7.8958 -7.8954 -7.8827 -7.8802 -7.8268 -7.8214 -7.7798 -7.7779 -7.7696 -7.7693 -4.1004 -4.0924 -3.9772 -3.9702 -3.9536 -3.9488 -3.9275 -3.9211 -3.5508 -3.5471 -3.4486 -3.4268 -3.3094 -3.3057 -3.2848 -3.2798 -3.2697 -3.2680 -3.2584 -3.2553 -3.1828 -3.1822 -2.7490 -2.7395 -0.6447 -0.6399 -0.1909 -0.1888 -0.0234 -0.0223 0.1839 0.1878 0.2761 0.2890 0.6017 0.6071 0.7668 0.7744 1.3498 1.3517 1.6822 1.6912 1.8761 1.8814 1.9312 1.9438 2.0371 2.0482 2.3024 2.3183 2.5129 2.5141 2.5349 2.5414 2.6765 2.6766 2.7326 2.7594 2.8112 2.8290 3.0616 3.0809 3.2119 3.2268 3.3469 3.3527 3.4421 3.4450 6.4743 6.4745 6.7413 6.7490 7.0913 7.1155 7.2824 7.2914 8.3807 8.4230 8.4848 8.4946 8.6060 8.6572 8.8689 8.8738 8.9985 9.0308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3099 0.2744 ( 40214 PWs) bands (ev): -40.4612 -40.4612 -40.4610 -40.4610 -40.4609 -40.4609 -40.4606 -40.4606 -9.4340 -9.4340 -9.3459 -9.3458 -8.0381 -8.0380 -7.9708 -7.9703 -7.8645 -7.8597 -7.8045 -7.8026 -7.7911 -7.7889 -7.7777 -7.7751 -4.1455 -4.1344 -4.0835 -4.0763 -3.9516 -3.9348 -3.9257 -3.9172 -3.5904 -3.5525 -3.5248 -3.4957 -3.3132 -3.2984 -3.2909 -3.2863 -3.2605 -3.2599 -3.2498 -3.2369 -2.8453 -2.8160 -2.6912 -2.6731 -0.3136 -0.3015 -0.1619 -0.1382 0.0040 0.0147 0.1909 0.2024 0.3363 0.3580 0.5079 0.5228 0.6994 0.7082 0.9941 1.0085 1.6969 1.7017 1.7625 1.7795 1.7938 1.8067 2.0033 2.0127 2.1940 2.1984 2.4693 2.4853 2.5379 2.5435 2.6566 2.6613 2.7351 2.7602 2.8516 2.8638 2.9743 3.0039 3.1124 3.1253 3.1433 3.1651 3.2165 3.2216 6.8868 6.8896 7.0822 7.0852 7.4361 7.4464 7.7900 7.8001 8.3883 8.4043 8.5821 8.5883 8.6765 8.7048 8.9270 8.9480 9.1580 9.1956 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 40245 PWs) bands (ev): -40.4613 -40.4613 -40.4610 -40.4610 -40.4608 -40.4608 -40.4606 -40.4606 -9.4923 -9.4923 -9.2879 -9.2879 -7.9618 -7.9618 -7.9071 -7.9071 -7.8827 -7.8827 -7.8456 -7.8456 -7.8210 -7.8210 -7.7837 -7.7837 -4.1368 -4.1368 -4.0419 -4.0419 -3.9453 -3.9453 -3.9396 -3.9396 -3.6248 -3.6248 -3.4883 -3.4883 -3.3229 -3.3229 -3.2867 -3.2867 -3.2792 -3.2792 -3.2582 -3.2582 -3.0674 -3.0674 -2.6367 -2.6367 -0.6928 -0.6928 -0.3820 -0.3820 0.1706 0.1706 0.2867 0.2867 0.4089 0.4089 0.4828 0.4828 0.9749 0.9749 1.1886 1.1886 1.6136 1.6136 1.7252 1.7252 2.0002 2.0002 2.0555 2.0555 2.4675 2.4675 2.5064 2.5064 2.6584 2.6584 2.6992 2.6992 2.7134 2.7134 2.9870 2.9870 3.0695 3.0695 3.2541 3.2541 3.4023 3.4023 3.4258 3.4258 6.2977 6.2977 6.3343 6.3343 7.2577 7.2577 7.8275 7.8275 8.2704 8.2704 8.3063 8.3063 8.6842 8.6842 8.7900 8.7900 9.2995 9.2995 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2744 ( 40203 PWs) bands (ev): -40.4612 -40.4612 -40.4610 -40.4610 -40.4609 -40.4609 -40.4607 -40.4607 -9.4302 -9.4301 -9.3248 -9.3248 -7.9914 -7.9887 -7.9183 -7.9174 -7.8968 -7.8964 -7.8373 -7.8370 -7.8215 -7.8202 -7.8017 -7.7997 -4.2066 -4.1873 -4.1319 -4.0494 -3.9691 -3.9603 -3.9328 -3.9311 -3.7185 -3.5678 -3.5257 -3.4633 -3.3261 -3.3253 -3.3142 -3.3035 -3.2717 -3.2692 -3.2512 -3.2459 -2.7892 -2.7756 -2.5973 -2.5862 -0.3722 -0.3672 -0.2509 -0.2448 0.0038 0.0125 0.2075 0.2214 0.4879 0.5234 0.5279 0.5320 0.9287 0.9382 0.9541 0.9550 1.6827 1.6883 1.7425 1.7427 1.8357 1.8357 2.0214 2.0310 2.3951 2.3996 2.4189 2.4250 2.5349 2.5502 2.5952 2.6019 2.8129 2.8153 2.8878 2.8919 2.9382 2.9423 3.0630 3.0696 3.1747 3.1840 3.2063 3.2118 6.8267 6.8286 6.9727 6.9832 7.6423 7.6459 7.7858 7.7974 8.4221 8.4354 8.5823 8.5928 8.8507 8.8518 8.9003 8.9036 9.0145 9.0214 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3099-0.0000 ( 40208 PWs) bands (ev): -40.4613 -40.4613 -40.4610 -40.4610 -40.4608 -40.4608 -40.4606 -40.4606 -9.4346 -9.4345 -9.3074 -9.3073 -8.0065 -8.0052 -7.9302 -7.9278 -7.8778 -7.8770 -7.8736 -7.8709 -7.8081 -7.8077 -7.7884 -7.7883 -4.1323 -4.1310 -4.0411 -4.0298 -3.9488 -3.9480 -3.9444 -3.9427 -3.6040 -3.5994 -3.4908 -3.4734 -3.3278 -3.3156 -3.2908 -3.2892 -3.2831 -3.2825 -3.2587 -3.2574 -3.0533 -3.0502 -2.6926 -2.6914 -0.6152 -0.6120 -0.2743 -0.2721 0.1974 0.1987 0.2145 0.2154 0.3973 0.4019 0.5283 0.5305 1.0716 1.0850 1.2706 1.2747 1.6575 1.6601 1.8471 1.8493 1.9223 1.9394 2.1917 2.1957 2.3565 2.3764 2.4450 2.4596 2.6304 2.6372 2.6511 2.6598 2.7925 2.8059 2.8091 2.8226 3.0569 3.0623 3.0928 3.1107 3.2599 3.2661 3.3485 3.3502 6.4637 6.4692 6.6249 6.6284 6.9802 6.9813 7.3105 7.3128 8.2451 8.2454 8.3894 8.3953 8.5145 8.5170 8.8118 8.8119 8.9451 8.9503 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3099 0.2744 ( 40213 PWs) bands (ev): -40.4612 -40.4612 -40.4610 -40.4610 -40.4609 -40.4609 -40.4607 -40.4607 -9.3878 -9.3876 -9.3220 -9.3218 -8.0012 -8.0007 -7.9548 -7.9538 -7.9219 -7.9192 -7.8605 -7.8589 -7.8199 -7.8187 -7.7990 -7.7974 -4.2043 -4.1877 -4.1247 -4.0517 -3.9764 -3.9637 -3.9384 -3.9290 -3.7033 -3.5734 -3.5188 -3.4600 -3.3418 -3.3236 -3.3177 -3.2993 -3.2731 -3.2687 -3.2525 -3.2509 -2.7446 -2.7288 -2.5946 -2.5777 -0.3439 -0.3355 -0.1598 -0.1547 0.1016 0.1201 0.2144 0.2255 0.4307 0.4553 0.5701 0.5923 0.9231 0.9273 1.0097 1.0296 1.5592 1.5631 1.6232 1.6289 2.0401 2.0544 2.1673 2.1746 2.2458 2.2579 2.2945 2.3028 2.5475 2.5517 2.6510 2.6617 2.7208 2.7263 2.8414 2.8521 2.9714 2.9835 3.0497 3.0645 3.1182 3.1401 3.1784 3.1894 6.7223 6.7258 6.9071 6.9130 7.5823 7.5923 7.7014 7.7133 8.3882 8.4108 8.4504 8.4731 8.7056 8.7325 8.8136 8.8225 9.1747 9.1907 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 40218 PWs) bands (ev): -40.4612 -40.4612 -40.4612 -40.4612 -40.4607 -40.4607 -40.4607 -40.4607 -9.3587 -9.3587 -9.3587 -9.3587 -7.9608 -7.9608 -7.9608 -7.9608 -7.8578 -7.8578 -7.8578 -7.8578 -7.8332 -7.8332 -7.8332 -7.8332 -4.1424 -4.1424 -4.1424 -4.1424 -3.9459 -3.9459 -3.9459 -3.9459 -3.5818 -3.5818 -3.5818 -3.5818 -3.3112 -3.3112 -3.3112 -3.3112 -3.2677 -3.2677 -3.2677 -3.2677 -2.8062 -2.8062 -2.8062 -2.8062 -0.5684 -0.5684 -0.5684 -0.5684 0.4652 0.4652 0.4652 0.4652 0.5973 0.5973 0.5973 0.5973 1.0296 1.0296 1.0296 1.0296 1.5629 1.5629 1.5629 1.5629 1.8831 1.8831 1.8831 1.8831 2.5315 2.5315 2.5315 2.5315 2.7087 2.7087 2.7087 2.7087 2.9982 2.9982 2.9982 2.9982 3.1528 3.1528 3.1528 3.1528 3.3467 3.3467 3.3467 3.3467 6.3239 6.3239 6.3239 6.3239 7.3611 7.3611 7.3611 7.3611 8.2733 8.2733 8.2733 8.2733 9.0421 9.0421 9.0424 9.0428 9.1221 9.1221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2744 ( 40124 PWs) bands (ev): -40.4611 -40.4611 -40.4611 -40.4611 -40.4608 -40.4608 -40.4608 -40.4608 -9.3387 -9.3387 -9.3383 -9.3383 -8.0187 -8.0187 -8.0180 -8.0180 -7.8576 -7.8576 -7.8534 -7.8534 -7.8184 -7.8184 -7.8151 -7.8151 -4.2411 -4.2411 -4.1398 -4.1398 -3.9685 -3.9685 -3.9321 -3.9321 -3.6701 -3.6701 -3.5112 -3.5112 -3.3305 -3.3305 -3.3133 -3.3133 -3.2673 -3.2673 -3.2531 -3.2531 -2.6731 -2.6731 -2.5985 -2.5985 -0.3498 -0.3498 -0.3428 -0.3428 0.2668 0.2668 0.2772 0.2772 0.7222 0.7222 0.7293 0.7293 0.8764 0.8764 0.8995 0.8995 1.6232 1.6232 1.6328 1.6328 1.8421 1.8421 1.8537 1.8537 2.3338 2.3338 2.3417 2.3417 2.6350 2.6350 2.6599 2.6599 2.8730 2.8730 2.8923 2.8923 3.0968 3.0968 3.1125 3.1125 3.1254 3.1254 3.1463 3.1463 6.7868 6.7868 6.7929 6.7929 7.7779 7.7779 7.7878 7.7878 8.4838 8.4838 8.5263 8.5263 8.9484 8.9484 8.9865 8.9865 9.1904 9.1908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3099 0.0000 ( 40218 PWs) bands (ev): -40.4612 -40.4612 -40.4612 -40.4612 -40.4607 -40.4607 -40.4607 -40.4607 -9.3354 -9.3354 -9.3354 -9.3354 -7.9969 -7.9969 -7.9954 -7.9954 -7.8666 -7.8666 -7.8649 -7.8649 -7.8330 -7.8330 -7.8328 -7.8328 -4.1362 -4.1362 -4.1345 -4.1345 -3.9513 -3.9513 -3.9504 -3.9504 -3.5773 -3.5773 -3.5728 -3.5728 -3.3154 -3.3154 -3.3093 -3.3093 -3.2736 -3.2736 -3.2708 -3.2708 -2.8221 -2.8221 -2.8200 -2.8200 -0.4684 -0.4684 -0.4660 -0.4660 0.3397 0.3397 0.3401 0.3401 0.6735 0.6735 0.6762 0.6762 1.1790 1.1790 1.1833 1.1833 1.7427 1.7427 1.7444 1.7444 1.8947 1.8947 1.9000 1.9000 2.4829 2.4829 2.4853 2.4853 2.6827 2.6827 2.6833 2.6833 2.9104 2.9104 2.9118 2.9118 2.9611 2.9611 2.9619 2.9619 3.2428 3.2428 3.2428 3.2428 6.4818 6.4818 6.4833 6.4833 7.2221 7.2221 7.2232 7.2232 8.2085 8.2085 8.2091 8.2091 8.5107 8.5107 8.5114 8.5114 8.8417 8.8417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3099 0.2744 ( 40190 PWs) bands (ev): -40.4611 -40.4611 -40.4611 -40.4611 -40.4608 -40.4608 -40.4608 -40.4608 -9.3171 -9.3171 -9.3167 -9.3167 -7.9836 -7.9836 -7.9815 -7.9815 -7.9034 -7.9034 -7.9003 -7.9003 -7.8519 -7.8519 -7.8492 -7.8492 -4.2389 -4.2389 -4.1375 -4.1375 -3.9774 -3.9774 -3.9385 -3.9385 -3.6688 -3.6688 -3.5081 -3.5081 -3.3308 -3.3308 -3.3189 -3.3189 -3.2799 -3.2799 -3.2591 -3.2591 -2.6286 -2.6286 -2.5589 -2.5589 -0.3348 -0.3348 -0.3191 -0.3191 0.3079 0.3079 0.3268 0.3268 0.7492 0.7492 0.7581 0.7581 1.0033 1.0033 1.0195 1.0195 1.4582 1.4582 1.4671 1.4671 2.0157 2.0157 2.0261 2.0261 2.3919 2.3919 2.4044 2.4044 2.5805 2.5805 2.5885 2.5885 2.7829 2.7829 2.7962 2.7962 2.9859 2.9859 3.0035 3.0035 3.0766 3.0766 3.0912 3.0912 6.7331 6.7331 6.7434 6.7434 7.7520 7.7520 7.7670 7.7670 8.2999 8.2999 8.3386 8.3386 8.7059 8.7059 8.7281 8.7281 9.1259 9.1260 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7321 ev ! total energy = -452.21987685 Ry Harris-Foulkes estimate = -452.21987685 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.71622022 Ry hartree contribution = 114.25199788 Ry xc contribution = -114.77497682 Ry ewald contribution = -301.98067769 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Li2CdGeS4.save init_run : 13.69s CPU 8.84s WALL ( 1 calls) electrons : 299.26s CPU 205.53s WALL ( 1 calls) Called by init_run: wfcinit : 10.24s CPU 6.49s WALL ( 1 calls) potinit : 0.44s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 222.78s CPU 164.56s WALL ( 11 calls) sum_band : 65.53s CPU 34.46s WALL ( 11 calls) v_of_rho : 0.57s CPU 0.29s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.53s CPU 0.27s WALL ( 11 calls) newd : 10.46s CPU 6.27s WALL ( 11 calls) mix_rho : 0.41s CPU 0.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.46s CPU 0.75s WALL ( 276 calls) cegterg : 205.84s CPU 155.78s WALL ( 132 calls) Called by sum_band: sum_band:bec : 5.45s CPU 2.76s WALL ( 132 calls) addusdens : 6.73s CPU 4.40s WALL ( 11 calls) Called by *egterg: h_psi : 165.59s CPU 113.90s WALL ( 599 calls) s_psi : 7.91s CPU 7.91s WALL ( 599 calls) g_psi : 0.15s CPU 0.18s WALL ( 455 calls) cdiaghg : 19.62s CPU 19.73s WALL ( 575 calls) cegterg:over : 7.01s CPU 6.92s WALL ( 455 calls) cegterg:upda : 5.72s CPU 5.77s WALL ( 455 calls) cegterg:last : 2.02s CPU 1.98s WALL ( 132 calls) cdiaghg:chol : 0.72s CPU 0.81s WALL ( 575 calls) cdiaghg:inve : 0.56s CPU 0.54s WALL ( 575 calls) cdiaghg:para : 1.48s CPU 1.42s WALL ( 1150 calls) Called by h_psi: h_psi:vloc : 147.46s CPU 96.80s WALL ( 599 calls) h_psi:vnl : 17.58s CPU 16.67s WALL ( 599 calls) add_vuspsi : 7.98s CPU 7.80s WALL ( 599 calls) General routines calbec : 18.13s CPU 13.20s WALL ( 731 calls) fft : 1.88s CPU 0.99s WALL ( 335 calls) ffts : 0.34s CPU 0.18s WALL ( 88 calls) fftw : 181.64s CPU 112.90s WALL ( 190640 calls) interpolate : 0.71s CPU 0.36s WALL ( 88 calls) Parallel routines fft_scatter : 103.17s CPU 71.83s WALL ( 191063 calls) PWSCF : 5m27.15s CPU 3m51.20s WALL This run was terminated on: 21:43: 1 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=