Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:41 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 73 20 3517 2891 410 Max 83 74 21 3524 2913 413 Sum 2973 2639 721 126731 104443 14811 bravais-lattice index = 14 lattice parameter (alat) = 15.3068 a.u. unit-cell volume = 3057.2377 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 15.306781 celldm(2)= 0.881481 celldm(3)= 0.985185 celldm(4)= 0.190809 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 0.881481 0.000000 ) a(3) = ( 0.000000 0.187982 0.967085 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.134454 -0.220515 ) b(3) = ( 0.000000 0.000000 1.034036 ) PseudoPot. # 1 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 PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) 4 Sym. Ops., with 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 3 inversion 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3446786), wk = 0.0740741 k( 3) = ( 0.0000000 0.3781513 -0.0735052), wk = 0.0740741 k( 4) = ( 0.0000000 0.3781513 0.2711734), wk = 0.0740741 k( 5) = ( 0.0000000 0.3781513 -0.4181837), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3446786), wk = 0.1481481 k( 8) = ( 0.3333333 0.3781513 -0.0735052), wk = 0.1481481 k( 9) = ( 0.3333333 0.3781513 0.2711734), wk = 0.1481481 k( 10) = ( 0.3333333 0.3781513 -0.4181837), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 126731 G-vectors FFT dimensions: ( 72, 60, 72) Smooth grid: 104443 G-vectors FFT dimensions: ( 64, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 732, 120) NL pseudopotentials 2.52 Mb ( 366, 452) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3518) G-vector shells 0.03 Mb ( 3487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.36 Mb ( 732, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.66 Mb ( 452, 2, 120) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 99.99786, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 53.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.2 secs total energy = -372.90979701 Ry Harris-Foulkes estimate = -373.27793532 Ry estimated scf accuracy < 0.60929301 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 3.3 total cpu time spent up to now is 26.4 secs total energy = -372.99307216 Ry Harris-Foulkes estimate = -373.28214649 Ry estimated scf accuracy < 0.57861667 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs total energy = -373.11870442 Ry Harris-Foulkes estimate = -373.13571934 Ry estimated scf accuracy < 0.03300956 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 6.2 total cpu time spent up to now is 43.4 secs total energy = -373.12740612 Ry Harris-Foulkes estimate = -373.13376717 Ry estimated scf accuracy < 0.01391936 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 5.6 total cpu time spent up to now is 51.8 secs total energy = -373.13018363 Ry Harris-Foulkes estimate = -373.13081876 Ry estimated scf accuracy < 0.00135339 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 4.7 total cpu time spent up to now is 60.0 secs total energy = -373.13049946 Ry Harris-Foulkes estimate = -373.13055093 Ry estimated scf accuracy < 0.00010754 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 67.4 secs total energy = -373.13052476 Ry Harris-Foulkes estimate = -373.13054815 Ry estimated scf accuracy < 0.00005765 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 73.8 secs total energy = -373.13053629 Ry Harris-Foulkes estimate = -373.13053729 Ry estimated scf accuracy < 0.00000256 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 81.1 secs total energy = -373.13053719 Ry Harris-Foulkes estimate = -373.13053726 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.9 secs total energy = -373.13053727 Ry Harris-Foulkes estimate = -373.13053727 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 95.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13075 PWs) bands (ev): -11.2686 -11.2686 -10.8543 -10.8543 -10.1295 -10.1295 -9.8067 -9.8067 -9.5415 -9.5415 -9.4740 -9.4740 -9.2660 -9.2660 -9.1254 -9.1254 -8.4447 -8.4447 -8.3437 -8.3437 -7.0950 -7.0950 -6.6521 -6.6521 -5.9810 -5.9810 -5.7064 -5.7064 -4.7688 -4.7688 -4.6575 -4.6575 -4.1106 -4.1106 -3.8757 -3.8757 -1.2581 -1.2581 -1.2307 -1.2307 -1.1558 -1.1558 -1.0625 -1.0625 -0.7876 -0.7876 -0.2536 -0.2536 -0.1869 -0.1869 -0.1226 -0.1226 -0.0439 -0.0439 0.2661 0.2661 0.3602 0.3602 0.5720 0.5720 1.0797 1.0797 1.3468 1.3468 1.3947 1.3947 1.6430 1.6430 1.7185 1.7185 1.8308 1.8308 1.8809 1.8809 1.9899 1.9899 2.1696 2.1696 2.2471 2.2471 2.2550 2.2550 2.7986 2.7986 2.9223 2.9223 2.9990 2.9990 3.1065 3.1065 3.2328 3.2328 3.3077 3.3077 3.3453 3.3453 3.3659 3.3659 3.4629 3.4629 5.4674 5.4674 5.7332 5.7332 6.1226 6.1226 6.4711 6.4711 6.8085 6.8085 6.9134 6.9134 6.9296 6.9296 7.2104 7.2104 7.3094 7.3094 7.5059 7.5061 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3447 ( 13080 PWs) bands (ev): -11.1765 -11.1765 -10.9654 -10.9654 -10.0558 -10.0558 -9.8935 -9.8935 -9.5254 -9.5254 -9.4952 -9.4952 -9.2959 -9.2959 -9.1024 -9.1024 -8.4209 -8.4209 -8.3685 -8.3685 -6.9623 -6.9623 -6.7071 -6.7071 -5.9971 -5.9971 -5.6475 -5.6475 -4.7784 -4.7784 -4.6293 -4.6293 -4.1620 -4.1620 -3.9081 -3.9081 -1.3086 -1.3086 -1.1920 -1.1920 -0.9993 -0.9993 -0.9790 -0.9790 -0.7104 -0.7104 -0.4397 -0.4397 -0.2341 -0.2341 -0.2036 -0.2036 -0.0821 -0.0821 0.1568 0.1568 0.2106 0.2106 0.4341 0.4341 0.9356 0.9356 1.2854 1.2854 1.4907 1.4907 1.5144 1.5144 1.7498 1.7498 1.8086 1.8086 2.0614 2.0614 2.0938 2.0938 2.3849 2.3849 2.6065 2.6065 2.6487 2.6487 2.7270 2.7270 2.7446 2.7446 2.9684 2.9684 3.0498 3.0498 3.1638 3.1638 3.2138 3.2138 3.3486 3.3486 3.3949 3.3949 3.5291 3.5291 5.6774 5.6774 5.7709 5.7709 5.9968 5.9968 6.1637 6.1637 6.5723 6.5723 6.6148 6.6148 6.9742 6.9742 7.2184 7.2184 7.2487 7.2487 7.3415 7.3415 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 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 0.0000 0.0000 k = 0.0000 0.3782-0.0735 ( 13069 PWs) bands (ev): -11.1751 -11.1751 -10.9369 -10.9369 -10.0433 -10.0433 -9.8636 -9.8636 -9.6296 -9.6296 -9.4722 -9.4722 -9.2186 -9.2186 -9.1339 -9.1339 -8.5160 -8.5160 -8.3783 -8.3783 -7.0040 -7.0040 -6.7501 -6.7501 -5.8714 -5.8714 -5.7099 -5.7099 -4.8571 -4.8571 -4.6385 -4.6385 -4.0421 -4.0421 -3.6953 -3.6953 -1.1850 -1.1850 -1.1651 -1.1651 -1.0747 -1.0747 -1.0395 -1.0395 -0.7846 -0.7846 -0.4563 -0.4563 -0.1483 -0.1483 0.0305 0.0305 0.0543 0.0543 0.2613 0.2613 0.2960 0.2960 0.3078 0.3078 1.2666 1.2666 1.2871 1.2871 1.4463 1.4463 1.4737 1.4737 1.6131 1.6131 1.6475 1.6475 1.9816 1.9816 2.0170 2.0170 2.1359 2.1359 2.3232 2.3232 2.4135 2.4135 2.6543 2.6543 2.8439 2.8439 2.9607 2.9607 3.0725 3.0725 3.1165 3.1165 3.1965 3.1965 3.2388 3.2388 3.2614 3.2614 3.4066 3.4066 5.5709 5.5709 5.7517 5.7517 5.8844 5.8844 6.1912 6.1912 6.4913 6.4913 6.8185 6.8185 7.0080 7.0080 7.3009 7.3009 7.3412 7.3412 7.3936 7.3936 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 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 0.0000 0.0000 k = 0.0000 0.3782 0.2712 ( 13034 PWs) bands (ev): -11.1530 -11.1530 -10.9338 -10.9338 -10.0167 -10.0167 -9.8834 -9.8834 -9.6790 -9.6790 -9.5490 -9.5490 -9.2204 -9.2204 -9.0661 -9.0661 -8.5226 -8.5226 -8.3969 -8.3969 -6.9882 -6.9882 -6.6618 -6.6618 -5.9388 -5.9388 -5.6038 -5.6038 -4.8639 -4.8639 -4.6211 -4.6211 -4.0660 -4.0660 -3.7751 -3.7751 -1.2915 -1.2915 -1.0712 -1.0712 -1.0384 -1.0384 -0.8431 -0.8431 -0.7647 -0.7647 -0.3502 -0.3502 -0.2002 -0.2002 -0.1336 -0.1336 0.0008 0.0008 0.2001 0.2001 0.2479 0.2479 0.4454 0.4454 1.0579 1.0579 1.2631 1.2631 1.4070 1.4070 1.4764 1.4764 1.5285 1.5285 1.6082 1.6082 1.7680 1.7680 1.8889 1.8889 2.1491 2.1491 2.3397 2.3397 2.5313 2.5313 2.7410 2.7410 2.8094 2.8094 2.9224 2.9224 2.9633 2.9633 3.0690 3.0690 3.1794 3.1794 3.3091 3.3091 3.3843 3.3843 3.5439 3.5439 5.7227 5.7227 6.1895 6.1895 6.3282 6.3282 6.5322 6.5322 6.5762 6.5762 6.6226 6.6226 6.8501 6.8501 7.0682 7.0682 7.1241 7.1241 7.4546 7.4546 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 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 0.0000 0.0000 k = 0.0000 0.3782-0.4182 ( 13026 PWs) bands (ev): -11.0891 -11.0891 -11.0108 -11.0108 -9.9753 -9.9753 -9.9271 -9.9271 -9.7052 -9.7052 -9.4992 -9.4992 -9.2050 -9.2050 -9.0878 -9.0878 -8.5545 -8.5545 -8.3659 -8.3659 -6.9108 -6.9108 -6.7518 -6.7518 -5.8557 -5.8557 -5.6764 -5.6764 -4.8051 -4.8051 -4.6891 -4.6891 -4.0745 -4.0745 -3.7615 -3.7615 -1.3567 -1.3567 -1.1040 -1.1040 -1.0277 -1.0277 -0.8870 -0.8870 -0.6262 -0.6262 -0.5229 -0.5229 -0.2525 -0.2525 0.0153 0.0153 0.0418 0.0418 0.1724 0.1724 0.2650 0.2650 0.5234 0.5234 0.8074 0.8074 1.3951 1.3951 1.4261 1.4261 1.4922 1.4922 1.6427 1.6427 1.6718 1.6718 1.7517 1.7517 1.9055 1.9055 2.1331 2.1331 2.4121 2.4121 2.6146 2.6146 2.7706 2.7706 2.7924 2.7924 2.8693 2.8693 3.0197 3.0197 3.1583 3.1583 3.2016 3.2016 3.2666 3.2666 3.3456 3.3456 3.4806 3.4806 5.7012 5.7012 5.7871 5.7871 5.9360 5.9360 6.1536 6.1536 6.4734 6.4734 6.7439 6.7439 7.0167 7.0167 7.0973 7.0973 7.3899 7.3899 7.4775 7.4775 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 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13085 PWs) bands (ev): -11.1807 -11.1807 -10.9779 -10.9779 -10.0412 -10.0412 -9.8837 -9.8837 -9.5174 -9.5174 -9.4832 -9.4832 -9.2298 -9.2298 -9.1588 -9.1588 -8.4347 -8.4347 -8.3834 -8.3834 -6.9873 -6.9873 -6.7725 -6.7725 -5.8969 -5.8969 -5.7468 -5.7468 -4.7201 -4.7201 -4.6635 -4.6635 -4.0296 -4.0296 -3.9188 -3.9188 -1.1936 -1.1936 -1.1624 -1.1624 -1.1043 -1.1043 -1.0122 -1.0122 -0.8352 -0.8352 -0.4360 -0.4360 -0.4138 -0.4138 -0.1311 -0.1311 0.1022 0.1022 0.2003 0.2003 0.3438 0.3438 0.5249 0.5249 1.0431 1.0431 1.4056 1.4056 1.4170 1.4170 1.5226 1.5226 1.6497 1.6497 1.7236 1.7236 1.9623 1.9623 2.0536 2.0536 2.1929 2.1929 2.3704 2.3704 2.3915 2.3915 2.5614 2.5614 2.6525 2.6525 2.8584 2.8584 3.0990 3.0990 3.2070 3.2070 3.2530 3.2530 3.2752 3.2752 3.5538 3.5538 3.6866 3.6866 5.9758 5.9758 6.0541 6.0541 6.1663 6.1663 6.3831 6.3831 6.6438 6.6438 6.7509 6.7509 6.9926 6.9926 7.0210 7.0210 7.3539 7.3539 7.3888 7.3888 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 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 0.0000 0.0000 k = 0.3333-0.0000 0.3447 ( 13048 PWs) bands (ev): -11.1160 -11.1160 -11.0070 -11.0070 -10.0610 -10.0610 -9.9759 -9.9759 -9.5092 -9.5092 -9.4934 -9.4934 -9.2220 -9.2220 -9.1260 -9.1260 -8.4249 -8.4249 -8.3989 -8.3989 -6.8734 -6.8734 -6.7498 -6.7498 -5.9261 -5.9261 -5.7499 -5.7499 -4.7226 -4.7226 -4.6477 -4.6477 -4.0802 -4.0802 -3.9534 -3.9534 -1.2497 -1.2497 -1.1589 -1.1589 -1.0585 -1.0585 -0.8973 -0.8973 -0.7328 -0.7328 -0.5468 -0.5468 -0.2948 -0.2948 -0.1666 -0.1666 0.0065 0.0065 0.1753 0.1753 0.2207 0.2207 0.4067 0.4067 1.1316 1.1316 1.1600 1.1600 1.3663 1.3663 1.4820 1.4820 1.5113 1.5113 1.7654 1.7654 1.9657 1.9657 2.0789 2.0789 2.4031 2.4031 2.4332 2.4332 2.5561 2.5561 2.6894 2.6894 2.7759 2.7759 2.8784 2.8784 3.1110 3.1110 3.1630 3.1630 3.2607 3.2607 3.3419 3.3419 3.4651 3.4651 3.5441 3.5441 5.9889 5.9889 6.0936 6.0936 6.2305 6.2305 6.3445 6.3445 6.6548 6.6548 6.8255 6.8255 6.9891 6.9891 7.0554 7.0554 7.2611 7.2611 7.2807 7.2807 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 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 0.0000 0.0000 k = 0.3333 0.3782-0.0735 ( 13042 PWs) bands (ev): -11.1118 -11.1118 -10.9902 -10.9902 -10.0313 -10.0313 -9.9384 -9.9384 -9.5754 -9.5754 -9.4964 -9.4964 -9.1934 -9.1934 -9.1512 -9.1512 -8.4954 -8.4954 -8.4252 -8.4252 -6.9098 -6.9098 -6.7834 -6.7834 -5.8512 -5.8512 -5.7717 -5.7717 -4.7775 -4.7775 -4.6647 -4.6647 -3.9355 -3.9355 -3.7645 -3.7645 -1.1994 -1.1994 -1.1577 -1.1577 -1.1025 -1.1025 -0.9492 -0.9492 -0.7773 -0.7773 -0.4394 -0.4394 -0.2618 -0.2618 -0.0999 -0.0999 0.1481 0.1481 0.1857 0.1857 0.4188 0.4188 0.5133 0.5133 0.9767 0.9767 1.0846 1.0846 1.2934 1.2934 1.5587 1.5587 1.6349 1.6349 1.6855 1.6855 1.8592 1.8592 1.9664 1.9664 2.2343 2.2343 2.3727 2.3727 2.4946 2.4946 2.6164 2.6164 2.6665 2.6665 2.7510 2.7510 2.9733 2.9733 3.0223 3.0223 3.1576 3.1576 3.2334 3.2334 3.4616 3.4616 3.6041 3.6041 6.0207 6.0207 6.1266 6.1266 6.1697 6.1697 6.2687 6.2687 6.3825 6.3825 6.6694 6.6694 6.8838 6.8838 7.0114 7.0114 7.4612 7.4612 7.5802 7.5803 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 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 0.0000 0.0000 k = 0.3333 0.3782 0.2712 ( 13068 PWs) bands (ev): -11.0941 -11.0941 -10.9825 -10.9825 -10.0092 -10.0092 -9.9417 -9.9417 -9.6095 -9.6095 -9.5252 -9.5252 -9.2615 -9.2615 -9.1665 -9.1665 -8.4616 -8.4616 -8.3987 -8.3987 -6.8829 -6.8829 -6.7239 -6.7239 -5.8805 -5.8805 -5.7110 -5.7110 -4.7718 -4.7718 -4.6470 -4.6470 -3.9717 -3.9717 -3.8247 -3.8247 -1.2506 -1.2506 -1.1057 -1.1057 -1.0000 -1.0000 -0.9567 -0.9567 -0.6656 -0.6656 -0.2724 -0.2724 -0.1639 -0.1639 -0.0799 -0.0799 -0.0074 -0.0074 0.0902 0.0902 0.1535 0.1535 0.3624 0.3624 0.8672 0.8672 1.0209 1.0209 1.1948 1.1948 1.4095 1.4095 1.6607 1.6607 1.8487 1.8487 1.9439 1.9439 1.9796 1.9796 2.1837 2.1837 2.3253 2.3253 2.4804 2.4804 2.5154 2.5154 2.7518 2.7518 2.9228 2.9228 2.9630 2.9630 3.0811 3.0811 3.1302 3.1302 3.2599 3.2599 3.5562 3.5562 3.5830 3.5830 6.2045 6.2045 6.2921 6.2921 6.3908 6.3908 6.4569 6.4569 6.5584 6.5584 6.6476 6.6476 6.8004 6.8004 6.9873 6.9873 7.2673 7.2673 7.4708 7.4708 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 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 0.0000 0.0000 k = 0.3333 0.3782-0.4182 ( 13061 PWs) bands (ev): -11.0560 -11.0560 -11.0156 -11.0156 -10.0034 -10.0034 -9.9812 -9.9812 -9.6331 -9.6331 -9.5095 -9.5095 -9.2266 -9.2266 -9.1531 -9.1531 -8.4790 -8.4790 -8.3911 -8.3911 -6.8324 -6.8324 -6.7540 -6.7540 -5.8455 -5.8455 -5.7527 -5.7527 -4.7537 -4.7537 -4.6950 -4.6950 -3.9812 -3.9812 -3.8254 -3.8254 -1.2858 -1.2858 -1.1353 -1.1353 -1.0955 -1.0955 -0.9302 -0.9302 -0.6131 -0.6131 -0.3734 -0.3734 -0.2519 -0.2519 -0.0752 -0.0752 0.0947 0.0947 0.1888 0.1888 0.3460 0.3460 0.5244 0.5244 0.8755 0.8755 0.9881 0.9881 1.2857 1.2857 1.4227 1.4227 1.6230 1.6230 1.7285 1.7285 1.7758 1.7758 1.8970 1.8970 2.1398 2.1398 2.3832 2.3832 2.4898 2.4898 2.6547 2.6547 2.8273 2.8273 2.9188 2.9188 3.0362 3.0362 3.0633 3.0633 3.1076 3.1076 3.1837 3.1837 3.4439 3.4439 3.5390 3.5390 6.0185 6.0185 6.2008 6.2008 6.2608 6.2608 6.4967 6.4967 6.5626 6.5626 6.7088 6.7088 6.9292 6.9292 7.0451 7.0451 7.3292 7.3292 7.4370 7.4370 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 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 0.0000 0.0000 the Fermi energy is 4.0632 ev ! total energy = -373.13053728 Ry Harris-Foulkes estimate = -373.13053728 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.14504709 Ry hartree contribution = 55.56733899 Ry xc contribution = -142.46251797 Ry ewald contribution = -257.09031120 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file As4S5.save init_run : 3.09s CPU 3.22s WALL ( 1 calls) electrons : 90.00s CPU 90.72s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.29s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 76.96s CPU 77.50s WALL ( 12 calls) sum_band : 11.17s CPU 11.24s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.80s CPU 1.83s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.39s WALL ( 250 calls) cegterg : 71.86s CPU 72.34s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 120 calls) addusdens : 0.84s CPU 0.86s WALL ( 12 calls) Called by *egterg: h_psi : 45.86s CPU 46.24s WALL ( 528 calls) s_psi : 5.78s CPU 5.74s WALL ( 528 calls) g_psi : 0.09s CPU 0.11s WALL ( 398 calls) cdiaghg : 11.94s CPU 12.06s WALL ( 508 calls) cegterg:over : 3.44s CPU 3.46s WALL ( 398 calls) cegterg:upda : 2.92s CPU 2.95s WALL ( 398 calls) cegterg:last : 1.08s CPU 1.07s WALL ( 120 calls) cdiaghg:chol : 0.80s CPU 0.75s WALL ( 508 calls) cdiaghg:inve : 0.47s CPU 0.54s WALL ( 508 calls) cdiaghg:para : 1.02s CPU 1.00s WALL ( 1016 calls) Called by h_psi: h_psi:vloc : 33.70s CPU 34.05s WALL ( 528 calls) h_psi:vnl : 11.90s CPU 11.94s WALL ( 528 calls) add_vuspsi : 6.18s CPU 6.21s WALL ( 528 calls) General routines calbec : 7.71s CPU 7.73s WALL ( 648 calls) fft : 0.13s CPU 0.14s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 37.70s CPU 38.10s WALL ( 188172 calls) interpolate : 0.08s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 11.68s CPU 12.05s WALL ( 188634 calls) PWSCF : 1m36.48s CPU 1m38.48s WALL This run was terminated on: 19:36:19 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=