Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:27:57 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 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 29 8 2726 819 128 Max 67 30 9 2733 836 133 Sum 2407 1075 313 98299 29807 4703 bravais-lattice index = 14 lattice parameter (alat) = 9.1655 a.u. unit-cell volume = 685.3899 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 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)= 9.165549 celldm(2)= 1.000000 celldm(3)= 1.027855 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.027855 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.972900 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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 PseudoPot. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Hg 12.00 200.59000 Hg( 1.00) As 5.00 74.92160 As( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1945801), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3891601), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1945801), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3891601), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1945801), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3891601), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1945801), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3891601), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1945801), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3891601), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1945801), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3891601), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1945801), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3891601), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1945801), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3891601), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1945801), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3891601), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1945801), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3891601), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 98299 G-vectors FFT dimensions: ( 60, 60, 64) Smooth grid: 29807 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 224, 70) NL pseudopotentials 0.25 Mb ( 112, 146) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2731) G-vector shells 0.01 Mb ( 1261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 224, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.31 Mb ( 146, 2, 70) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 57.99946, renormalised to 58.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 39.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 7.1 secs total energy = -333.25720343 Ry Harris-Foulkes estimate = -335.09689619 Ry estimated scf accuracy < 2.44161276 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 3.4 total cpu time spent up to now is 12.7 secs total energy = -334.18315214 Ry Harris-Foulkes estimate = -335.53865718 Ry estimated scf accuracy < 2.85467020 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-03, avg # of iterations = 1.1 total cpu time spent up to now is 15.8 secs total energy = -334.25914501 Ry Harris-Foulkes estimate = -334.45225949 Ry estimated scf accuracy < 0.35430197 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 4.3 total cpu time spent up to now is 22.6 secs total energy = -334.76699597 Ry Harris-Foulkes estimate = -334.86114383 Ry estimated scf accuracy < 0.45573826 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.6 secs total energy = -334.69918022 Ry Harris-Foulkes estimate = -334.77355569 Ry estimated scf accuracy < 0.25743350 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.1 secs total energy = -334.72184222 Ry Harris-Foulkes estimate = -334.72947858 Ry estimated scf accuracy < 0.03118531 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 4.9 total cpu time spent up to now is 33.6 secs total energy = -334.72162459 Ry Harris-Foulkes estimate = -334.72521205 Ry estimated scf accuracy < 0.01042465 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 5.1 total cpu time spent up to now is 38.9 secs total energy = -334.72457218 Ry Harris-Foulkes estimate = -334.72461718 Ry estimated scf accuracy < 0.00021469 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 5.0 total cpu time spent up to now is 45.1 secs total energy = -334.72466633 Ry Harris-Foulkes estimate = -334.72467928 Ry estimated scf accuracy < 0.00006453 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 1.4 total cpu time spent up to now is 48.2 secs total energy = -334.72465658 Ry Harris-Foulkes estimate = -334.72466930 Ry estimated scf accuracy < 0.00003613 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 2.4 total cpu time spent up to now is 51.8 secs total energy = -334.72466026 Ry Harris-Foulkes estimate = -334.72466134 Ry estimated scf accuracy < 0.00000472 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 57.0 secs total energy = -334.72466186 Ry Harris-Foulkes estimate = -334.72466202 Ry estimated scf accuracy < 0.00000069 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.5 total cpu time spent up to now is 60.7 secs total energy = -334.72466179 Ry Harris-Foulkes estimate = -334.72466192 Ry estimated scf accuracy < 0.00000026 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 3.3 total cpu time spent up to now is 65.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3759 PWs) bands (ev): -14.3645 -14.3645 -11.1253 -11.1253 -11.0978 -11.0978 -10.8679 -10.8679 -9.6393 -9.6393 -9.6279 -9.6279 -4.8938 -4.8938 -0.8655 -0.8655 0.3049 0.3049 0.4448 0.4448 0.4508 0.4508 1.7589 1.7589 1.8209 1.8209 2.2047 2.2047 2.3604 2.3604 3.3051 3.3051 4.1734 4.1734 4.5632 4.5632 4.7566 4.7566 5.3790 5.3790 5.3957 5.3957 5.4933 5.4933 5.4953 5.4953 5.8298 5.8298 6.1641 6.1641 6.1870 6.1870 6.4118 6.4118 6.6267 6.6267 6.7211 6.7211 8.4205 8.4205 12.2903 12.2903 13.2662 13.2662 14.5373 14.5373 16.6467 16.6467 17.3134 17.3134 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 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 0.1946 ( 3693 PWs) bands (ev): -14.3423 -14.3423 -11.1098 -11.1098 -11.0810 -11.0810 -10.9283 -10.9283 -9.6625 -9.6625 -9.6532 -9.6532 -4.8817 -4.8817 -0.5795 -0.5795 0.3808 0.3808 0.5092 0.5092 0.6279 0.6279 1.5744 1.5744 1.5777 1.5777 2.3713 2.3713 2.3983 2.3983 3.4747 3.4747 3.7131 3.7131 4.0310 4.0310 4.2368 4.2368 5.2163 5.2163 5.2683 5.2683 5.3912 5.3912 6.0428 6.0428 6.0780 6.0780 6.1318 6.1318 6.2103 6.2103 6.2247 6.2247 6.8678 6.8678 6.9561 6.9561 9.2384 9.2384 12.4677 12.4677 12.7536 12.7536 14.9579 14.9579 16.3802 16.3802 17.1261 17.1261 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 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 0.3892 ( 3704 PWs) bands (ev): -14.3051 -14.3051 -11.0836 -11.0836 -11.0527 -11.0527 -11.0257 -11.0257 -9.7011 -9.7011 -9.6952 -9.6952 -4.8620 -4.8620 0.0105 0.0105 0.3177 0.3177 0.9593 0.9593 1.0776 1.0776 1.3303 1.3303 1.3415 1.3415 2.1317 2.1317 2.1685 2.1685 3.1989 3.1989 3.2766 3.2766 3.6587 3.6587 3.9891 3.9891 4.9958 4.9958 5.1597 5.1597 5.1821 5.1821 6.0038 6.0038 6.0683 6.0683 6.0790 6.0790 6.4689 6.4689 6.4810 6.4810 7.3350 7.3350 7.3693 7.3693 10.5557 10.5557 11.7865 11.7865 12.7686 12.7686 15.5981 15.5981 15.9671 15.9671 16.9402 16.9403 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 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 0.1925-0.0000 ( 3719 PWs) bands (ev): -14.2291 -14.2291 -11.4408 -11.4408 -11.1600 -11.1600 -10.7829 -10.7829 -9.6874 -9.6874 -9.6431 -9.6431 -4.4833 -4.4833 -0.8699 -0.8699 0.3335 0.3335 0.4871 0.4871 0.6071 0.6071 1.5943 1.5943 2.0418 2.0418 2.3522 2.3522 2.5000 2.5000 3.3081 3.3081 3.6489 3.6489 4.2061 4.2061 4.6772 4.6772 4.9090 4.9090 5.3663 5.3663 5.4467 5.4467 5.4981 5.4981 5.8414 5.8414 6.0978 6.0978 6.2288 6.2288 6.3854 6.3854 6.6608 6.6608 6.8089 6.8089 9.2811 9.2811 12.4040 12.4040 13.0539 13.0539 14.9745 14.9745 16.2705 16.2705 17.0901 17.0901 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 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 0.1925 0.1946 ( 3713 PWs) bands (ev): -14.2082 -14.2082 -11.4260 -11.4260 -11.1473 -11.1473 -10.8390 -10.8390 -9.7125 -9.7125 -9.6579 -9.6579 -4.4709 -4.4709 -0.6697 -0.6697 0.2800 0.2800 0.5359 0.5359 0.8787 0.8787 1.5174 1.5174 1.9393 1.9393 2.3065 2.3065 2.4512 2.4512 3.2794 3.2794 3.5751 3.5751 3.8469 3.8469 4.7087 4.7087 4.8648 4.8648 5.2583 5.2583 5.4295 5.4295 5.5267 5.5267 5.6676 5.6676 6.0080 6.0080 6.2682 6.2682 6.4340 6.4340 6.8331 6.8331 7.0480 7.0480 9.8905 9.8905 12.5207 12.5207 12.7059 12.7059 15.1777 15.1777 15.8874 15.8874 17.0440 17.0440 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 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 0.1925 0.3892 ( 3716 PWs) bands (ev): -14.1734 -14.1734 -11.4010 -11.4010 -11.1268 -11.1268 -10.9292 -10.9292 -9.7501 -9.7501 -9.6864 -9.6864 -4.4505 -4.4505 -0.2794 -0.2794 0.1841 0.1841 0.8029 0.8029 1.1779 1.1779 1.4111 1.4111 1.7925 1.7925 2.1493 2.1493 2.3586 2.3586 3.2095 3.2095 3.4371 3.4371 3.8559 3.8559 3.9452 3.9452 4.6640 4.6640 5.0355 5.0355 5.2711 5.2711 5.5741 5.5741 5.8472 5.8472 6.1380 6.1380 6.4062 6.4062 6.5924 6.5924 7.0403 7.0403 7.3514 7.3514 10.9360 10.9360 11.9153 11.9153 12.6979 12.6979 15.3447 15.3447 15.9604 15.9604 16.7894 16.7894 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 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 0.3849-0.0000 ( 3727 PWs) bands (ev): -13.8547 -13.8547 -12.1433 -12.1433 -11.2379 -11.2379 -10.5931 -10.5931 -9.8370 -9.8370 -9.6754 -9.6754 -3.5830 -3.5830 -0.9674 -0.9674 0.4033 0.4033 0.8160 0.8160 1.0738 1.0738 1.4937 1.4937 1.7966 1.7966 2.3636 2.3636 2.7096 2.7096 3.1747 3.1747 3.3880 3.3880 3.7341 3.7341 4.0718 4.0718 4.3950 4.3950 4.8486 4.8486 5.1949 5.1949 5.6622 5.6622 5.7066 5.7066 6.2610 6.2610 6.4852 6.4852 6.5717 6.5717 6.6893 6.6893 7.0658 7.0658 10.6357 10.6357 12.5467 12.5467 12.6124 12.6124 15.3850 15.3850 15.7040 15.7040 16.3363 16.3363 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 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 0.3849 0.1946 ( 3729 PWs) bands (ev): -13.8380 -13.8380 -12.1271 -12.1271 -11.2314 -11.2314 -10.6346 -10.6346 -9.8676 -9.8676 -9.6780 -9.6780 -3.5676 -3.5676 -0.9290 -0.9290 0.3331 0.3331 0.8056 0.8056 1.1307 1.1307 1.4618 1.4618 1.9896 1.9896 2.2873 2.2873 2.6976 2.6976 3.1465 3.1465 3.4557 3.4557 3.7848 3.7848 4.1679 4.1679 4.5097 4.5097 4.8393 4.8393 4.9246 4.9246 5.5672 5.5672 5.7313 5.7313 6.1568 6.1568 6.3584 6.3584 6.5941 6.5941 6.7996 6.7996 7.1010 7.1010 10.8783 10.8783 12.4281 12.4281 12.5330 12.5330 15.1501 15.1501 15.9834 15.9834 16.4990 16.4990 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 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 0.3849 0.3892 ( 3725 PWs) bands (ev): -13.8103 -13.8103 -12.1000 -12.1000 -11.2208 -11.2208 -10.7022 -10.7022 -9.9168 -9.9168 -9.6832 -9.6832 -3.5431 -3.5431 -0.8542 -0.8542 0.1997 0.1997 0.7122 0.7122 1.1910 1.1910 1.6347 1.6347 2.1169 2.1169 2.4301 2.4301 2.6281 2.6281 3.2448 3.2448 3.5491 3.5491 3.6652 3.6652 4.1259 4.1259 4.3738 4.3738 4.7057 4.7057 5.1526 5.1526 5.4128 5.4128 5.6519 5.6519 6.1009 6.1009 6.3136 6.3136 6.5560 6.5560 6.8422 6.8422 7.1557 7.1557 11.2514 11.2514 12.1084 12.1084 12.4882 12.4882 15.1749 15.1749 16.2043 16.2043 16.6371 16.6371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3728 PWs) bands (ev): -13.5117 -13.5117 -12.6302 -12.6302 -11.2721 -11.2721 -10.4580 -10.4580 -9.9580 -9.9580 -9.6943 -9.6943 -3.0261 -3.0261 -1.1047 -1.1047 0.6059 0.6059 0.8855 0.8855 1.2529 1.2529 1.7114 1.7114 1.7924 1.7924 2.1547 2.1547 2.2517 2.2517 2.8906 2.8906 3.2642 3.2642 3.7679 3.7679 4.1505 4.1505 4.4474 4.4474 4.5441 4.5441 4.9970 4.9970 5.4796 5.4796 5.9592 5.9592 6.1705 6.1705 6.5182 6.5182 6.5185 6.5185 6.7080 6.7080 7.4076 7.4076 11.5195 11.5195 12.1348 12.1348 12.5977 12.5977 15.0351 15.0351 15.6042 15.6042 16.2002 16.2002 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 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 0.1946 ( 3726 PWs) bands (ev): -13.5006 -13.5006 -12.6092 -12.6092 -11.2690 -11.2690 -10.4806 -10.4806 -10.0040 -10.0040 -9.6905 -9.6905 -2.9979 -2.9979 -1.1673 -1.1673 0.4200 0.4200 1.0677 1.0677 1.2631 1.2631 1.5333 1.5333 1.6674 1.6674 2.2302 2.2302 2.5417 2.5417 3.2302 3.2302 3.5301 3.5301 3.8079 3.8079 4.1113 4.1113 4.1902 4.1902 4.6597 4.6597 4.7098 4.7098 5.3163 5.3163 6.0178 6.0178 6.2023 6.2023 6.5019 6.5019 6.5253 6.5253 6.9209 6.9209 7.1063 7.1063 11.3279 11.3279 12.2297 12.2297 12.4642 12.4642 15.1640 15.1640 15.8055 15.8055 16.4170 16.4170 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 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 0.3892 ( 3728 PWs) bands (ev): -13.4824 -13.4824 -12.5741 -12.5741 -11.2640 -11.2640 -10.5175 -10.5175 -10.0780 -10.0780 -9.6856 -9.6856 -2.9518 -2.9518 -1.2571 -1.2571 0.1687 0.1687 1.1307 1.1307 1.3167 1.3167 1.4641 1.4641 1.8523 1.8523 2.3997 2.3997 2.6742 2.6742 3.3879 3.3879 3.6733 3.6733 3.8473 3.8473 3.9342 3.9342 4.2661 4.2661 4.8009 4.8009 4.9457 4.9457 5.3660 5.3660 5.5150 5.5150 6.2583 6.2583 6.3628 6.3628 6.5118 6.5118 6.7551 6.7551 6.9692 6.9692 11.2173 11.2173 12.2087 12.2087 12.3597 12.3597 15.2383 15.2383 16.2400 16.2400 16.7856 16.7856 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 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 = 0.1667 0.2887-0.0000 ( 3742 PWs) bands (ev): -13.9703 -13.9703 -11.9330 -11.9330 -11.2448 -11.2448 -10.6470 -10.6470 -9.8206 -9.8206 -9.6302 -9.6302 -3.8158 -3.8158 -0.9552 -0.9552 0.3219 0.3219 0.8062 0.8062 0.9330 0.9330 1.3852 1.3852 2.0516 2.0516 2.4320 2.4320 2.7078 2.7078 3.0931 3.0931 3.4562 3.4562 3.8886 3.8886 4.0519 4.0519 4.7032 4.7032 4.9094 4.9094 5.1551 5.1551 5.5886 5.5886 5.7078 5.7078 6.2864 6.2864 6.4374 6.4374 6.6067 6.6067 6.7887 6.7887 6.8683 6.8683 10.2746 10.2746 12.5391 12.5391 12.7310 12.7310 15.1520 15.1520 16.0821 16.0821 16.5394 16.5395 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 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 = 0.1667 0.2887 0.1946 ( 3729 PWs) bands (ev): -13.9515 -13.9515 -11.9136 -11.9136 -11.2348 -11.2348 -10.6909 -10.6909 -9.8570 -9.8570 -9.6465 -9.6465 -3.7999 -3.7999 -0.8432 -0.8432 0.3302 0.3302 0.6935 0.6935 1.2726 1.2726 1.5242 1.5242 2.0269 2.0269 2.2600 2.2600 2.7725 2.7725 2.9702 2.9702 3.4131 3.4131 3.7234 3.7234 4.0837 4.0837 4.4777 4.4777 4.8510 4.8510 5.0711 5.0711 5.6468 5.6468 5.7673 5.7673 6.0924 6.0924 6.4028 6.4028 6.4489 6.4489 6.8176 6.8176 7.3369 7.3369 10.6866 10.6866 12.5195 12.5195 12.6049 12.6049 15.4948 15.4948 15.9930 15.9930 16.5910 16.5910 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 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 = 0.1667 0.2887 0.3892 ( 3726 PWs) bands (ev): -13.9214 -13.9214 -11.8940 -11.8940 -11.2152 -11.2152 -10.7687 -10.7687 -9.8882 -9.8882 -9.6641 -9.6641 -3.7832 -3.7832 -0.7033 -0.7033 0.2379 0.2379 0.6614 0.6614 1.3741 1.3741 1.6570 1.6570 2.0649 2.0649 2.1645 2.1645 2.7382 2.7382 3.1080 3.1080 3.2996 3.2996 3.6218 3.6218 4.0913 4.0913 4.5906 4.5906 4.8860 4.8860 5.1300 5.1300 5.3533 5.3533 5.7161 5.7161 6.0545 6.0545 6.3386 6.3386 6.4635 6.4635 6.9247 6.9247 7.3659 7.3659 11.3256 11.3256 12.0396 12.0396 12.5215 12.5215 15.4325 15.4325 16.1271 16.1271 16.7021 16.7021 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 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 = 0.1667 0.4811-0.0000 ( 3733 PWs) bands (ev): -13.5304 -13.5304 -12.5733 -12.5733 -11.3319 -11.3319 -10.4510 -10.4510 -10.0183 -10.0183 -9.6178 -9.6178 -2.9402 -2.9402 -1.2726 -1.2726 0.4847 0.4847 1.0322 1.0322 1.1770 1.1770 1.6358 1.6358 1.8753 1.8753 2.2315 2.2315 2.5568 2.5568 2.9624 2.9624 3.2428 3.2428 3.6257 3.6257 3.8117 3.8117 4.2233 4.2233 4.8879 4.8879 4.9711 4.9711 5.5425 5.5425 5.7887 5.7887 6.2855 6.2855 6.4794 6.4794 6.6377 6.6377 6.8641 6.8641 7.3048 7.3048 11.3236 11.3236 12.3423 12.3423 12.5862 12.5862 14.7324 14.7324 15.3885 15.3886 16.8679 16.8680 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 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 = 0.1667 0.4811 0.1946 ( 3728 PWs) bands (ev): -13.5157 -13.5157 -12.5546 -12.5546 -11.3114 -11.3114 -10.4820 -10.4820 -10.0540 -10.0540 -9.6552 -9.6552 -2.9185 -2.9185 -1.2812 -1.2812 0.5907 0.5907 1.0802 1.0802 1.4393 1.4393 1.6564 1.6564 1.9553 1.9553 2.1373 2.1373 2.5692 2.5692 2.9357 2.9357 3.3304 3.3304 3.5529 3.5529 3.7517 3.7517 3.9676 3.9676 4.4293 4.4293 5.0008 5.0008 5.5500 5.5500 5.9011 5.9011 6.2263 6.2263 6.3903 6.3903 6.6486 6.6486 7.0742 7.0742 7.3740 7.3740 11.5181 11.5181 12.2761 12.2761 12.4366 12.4366 15.4991 15.4991 15.8383 15.8383 16.5034 16.5034 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 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 = 0.1667 0.4811 0.3892 ( 3739 PWs) bands (ev): -13.4942 -13.4942 -12.5323 -12.5323 -11.2960 -11.2960 -10.5286 -10.5286 -10.0946 -10.0946 -9.6678 -9.6678 -2.9049 -2.9049 -1.3181 -1.3181 0.4242 0.4242 0.8771 0.8771 1.3408 1.3408 1.7825 1.7825 1.9099 1.9099 2.3745 2.3745 2.6582 2.6582 3.1638 3.1638 3.4021 3.4021 3.6942 3.6942 3.9255 3.9255 4.1311 4.1311 4.8015 4.8015 5.0718 5.0718 5.3882 5.3882 5.5586 5.5586 6.2247 6.2247 6.3894 6.3894 6.5446 6.5446 6.8136 6.8136 7.1257 7.1257 11.4367 11.4367 12.1330 12.1330 12.2868 12.2868 15.6261 15.6261 16.3540 16.3540 16.4750 16.4750 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 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 0.5774-0.0000 ( 3696 PWs) bands (ev): -13.0708 -13.0708 -13.0644 -13.0644 -11.4082 -11.4082 -10.2476 -10.2476 -10.2476 -10.2476 -9.5707 -9.5707 -2.0521 -2.0521 -2.0518 -2.0518 0.6386 0.6386 0.7565 0.7565 1.2986 1.2986 1.8894 1.8894 2.1646 2.1646 2.4468 2.4468 2.5264 2.5264 2.7204 2.7204 2.8878 2.8878 3.4630 3.4630 3.6802 3.6802 3.9211 3.9211 4.8173 4.8173 5.2505 5.2505 5.6688 5.6688 5.6705 5.6705 6.3834 6.3834 6.4321 6.4321 6.4674 6.4674 7.2429 7.2429 7.2769 7.2769 11.6197 11.6197 12.4315 12.4315 12.4463 12.4463 14.5324 14.5324 14.8172 14.8172 17.0679 17.0679 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 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 0.5774 0.1946 ( 3741 PWs) bands (ev): -13.0560 -13.0560 -13.0496 -13.0496 -11.3736 -11.3736 -10.2800 -10.2800 -10.2794 -10.2794 -9.6283 -9.6283 -2.0550 -2.0550 -2.0505 -2.0505 1.0408 1.0408 1.0497 1.0497 1.5619 1.5619 1.7327 1.7327 1.7895 1.7895 2.4199 2.4199 2.5177 2.5177 2.7347 2.7347 2.9344 2.9344 3.3675 3.3675 3.6165 3.6165 3.7365 3.7365 4.3560 4.3560 5.2225 5.2225 5.7637 5.7637 5.7747 5.7747 6.2124 6.2124 6.2591 6.2591 6.6208 6.6208 7.4046 7.4046 7.4095 7.4095 11.9882 11.9882 12.1848 12.1848 12.2376 12.2376 15.2930 15.2930 15.5624 15.5624 16.7770 16.7770 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 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 0.5774 0.3892 ( 3744 PWs) bands (ev): -13.0391 -13.0391 -13.0311 -13.0311 -11.3497 -11.3497 -10.3138 -10.3138 -10.3108 -10.3108 -9.6565 -9.6565 -2.0823 -2.0823 -2.0742 -2.0742 0.8691 0.8691 0.9915 0.9915 1.2646 1.2646 1.4657 1.4657 1.7216 1.7216 2.6228 2.6228 2.7463 2.7463 2.8279 2.8279 3.4960 3.4960 3.6710 3.6710 4.1418 4.1418 4.1768 4.1768 4.1998 4.1998 5.1931 5.1931 5.5161 5.5161 5.5232 5.5232 6.3061 6.3061 6.3227 6.3227 6.7292 6.7292 6.9075 6.9075 6.9091 6.9091 11.4716 11.4716 12.1246 12.1246 12.1762 12.1762 15.9191 15.9191 16.0231 16.0231 16.4904 16.4904 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 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 =-0.1667-0.2887 0.1946 ( 3729 PWs) bands (ev): -13.9526 -13.9526 -11.9260 -11.9260 -11.2323 -11.2323 -10.6968 -10.6968 -9.8286 -9.8286 -9.6375 -9.6375 -3.8091 -3.8091 -0.8897 -0.8897 0.2397 0.2397 0.7379 0.7379 0.9924 0.9924 1.4195 1.4195 1.9734 1.9734 2.3854 2.3854 2.6737 2.6737 3.1070 3.1070 3.5291 3.5291 3.9832 3.9832 4.3028 4.3028 4.7702 4.7702 5.0621 5.0621 5.2819 5.2819 5.5287 5.5287 5.6705 5.6705 5.9221 5.9221 6.2441 6.2441 6.6188 6.6188 6.7881 6.7881 6.8659 6.8659 10.5744 10.5744 12.4501 12.4501 12.5776 12.5776 14.7461 14.7461 16.0715 16.0715 16.5923 16.5923 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 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 =-0.1667-0.2887 0.3892 ( 3726 PWs) bands (ev): -13.9221 -13.9221 -11.9019 -11.9019 -11.2137 -11.2137 -10.7716 -10.7716 -9.8704 -9.8704 -9.6593 -9.6593 -3.7889 -3.7889 -0.7075 -0.7075 0.2084 0.2084 0.7066 0.7066 0.9260 0.9260 1.5265 1.5265 2.2015 2.2015 2.3492 2.3492 2.7472 2.7472 3.2333 3.2333 3.6778 3.6778 3.8762 3.8762 4.0463 4.0463 4.2142 4.2142 4.8469 4.8469 5.2055 5.2055 5.4858 5.4858 5.5751 5.5751 6.1975 6.1975 6.4079 6.4079 6.5712 6.5712 6.9323 6.9323 6.9886 6.9886 11.0997 11.0997 12.0565 12.0565 12.5813 12.5813 14.8946 14.8946 16.2389 16.2389 16.6212 16.6212 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 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 =-0.1667-0.4811 0.1946 ( 3728 PWs) bands (ev): -13.5185 -13.5185 -12.5632 -12.5632 -11.3299 -11.3299 -10.4773 -10.4773 -10.0354 -10.0354 -9.6085 -9.6085 -2.9397 -2.9397 -1.3066 -1.3066 0.3193 0.3193 0.7807 0.7807 1.0924 1.0924 1.3715 1.3715 2.0186 2.0186 2.4521 2.4521 2.7019 2.7019 3.1957 3.1957 3.4437 3.4437 3.7650 3.7650 4.1079 4.1079 4.3874 4.3874 4.9338 4.9338 5.1961 5.1961 5.6078 5.6078 5.8108 5.8108 6.1011 6.1011 6.3284 6.3284 6.5015 6.5015 6.7038 6.7038 6.9462 6.9462 10.9541 10.9541 12.3404 12.3404 12.5176 12.5176 14.4900 14.4900 15.4944 15.4944 17.0454 17.0454 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 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 =-0.1667-0.4811 0.3892 ( 3739 PWs) bands (ev): -13.4960 -13.4960 -12.5378 -12.5378 -11.3079 -11.3079 -10.5253 -10.5253 -10.0827 -10.0827 -9.6393 -9.6393 -2.9177 -2.9177 -1.3290 -1.3290 0.2778 0.2778 0.7351 0.7351 1.2074 1.2074 1.3720 1.3720 1.9560 1.9560 2.6147 2.6147 2.7695 2.7695 3.2636 3.2636 3.6959 3.6959 3.9380 3.9380 4.2117 4.2117 4.3431 4.3431 4.8402 4.8402 5.1266 5.1266 5.2822 5.2822 5.6239 5.6239 6.1943 6.1943 6.2803 6.2803 6.4400 6.4400 6.7279 6.7279 6.8662 6.8662 10.9461 10.9461 12.2263 12.2263 12.3820 12.3820 14.9188 14.9188 15.8899 15.8899 16.8934 16.8934 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 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 =-0.3333-0.5774 0.1946 ( 3741 PWs) bands (ev): -13.0634 -13.0634 -13.0555 -13.0555 -11.4068 -11.4068 -10.2620 -10.2620 -10.2582 -10.2582 -9.5621 -9.5621 -2.0782 -2.0782 -2.0772 -2.0772 0.4000 0.4000 0.5682 0.5682 0.8377 0.8377 1.8431 1.8431 2.1817 2.1817 2.6411 2.6411 2.7355 2.7355 2.7743 2.7743 3.3294 3.3294 3.8956 3.8956 3.9190 3.9190 4.1956 4.1956 5.2386 5.2386 5.3601 5.3601 5.7530 5.7530 5.7743 5.7743 6.2198 6.2198 6.2670 6.2670 6.4178 6.4178 6.7153 6.7153 6.7666 6.7666 10.8275 10.8275 12.4424 12.4424 12.4587 12.4587 14.5877 14.5877 14.7538 14.7538 17.3191 17.3191 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 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 =-0.3333-0.5774 0.3892 ( 3744 PWs) bands (ev): -13.0438 -13.0438 -13.0348 -13.0348 -11.3713 -11.3713 -10.3030 -10.3030 -10.2973 -10.2973 -9.6146 -9.6146 -2.0967 -2.0967 -2.0905 -2.0905 0.5066 0.5066 0.6794 0.6794 0.8532 0.8532 1.5876 1.5876 1.9208 1.9208 2.7419 2.7419 2.8633 2.8633 2.9530 2.9530 3.3908 3.3908 3.9865 3.9865 4.6766 4.6766 4.6812 4.6812 5.1050 5.1050 5.1899 5.1899 5.2055 5.2055 5.2584 5.2584 6.1551 6.1551 6.1991 6.1991 6.5618 6.5618 6.6309 6.6309 6.6991 6.6991 10.7483 10.7483 12.2556 12.2556 12.2963 12.2963 15.2019 15.2019 15.2426 15.2426 17.0712 17.0712 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 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 7.9241 ev ! total energy = -334.72466188 Ry Harris-Foulkes estimate = -334.72466188 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.43649975 Ry hartree contribution = 73.21932091 Ry xc contribution = -100.34122811 Ry ewald contribution = -247.16625492 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file HgxAsO3x2.save init_run : 1.57s CPU 1.64s WALL ( 1 calls) electrons : 60.82s CPU 61.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.27s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 52.02s CPU 52.94s WALL ( 14 calls) sum_band : 7.92s CPU 8.01s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.07s WALL ( 15 calls) newd : 0.76s CPU 0.78s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 783 calls) cegterg : 50.99s CPU 51.66s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.73s WALL ( 378 calls) addusdens : 0.69s CPU 0.70s WALL ( 14 calls) Called by *egterg: h_psi : 32.61s CPU 33.14s WALL ( 1573 calls) s_psi : 1.35s CPU 1.36s WALL ( 1573 calls) g_psi : 0.06s CPU 0.06s WALL ( 1168 calls) cdiaghg : 13.50s CPU 13.70s WALL ( 1546 calls) cegterg:over : 1.56s CPU 1.61s WALL ( 1168 calls) cegterg:upda : 1.28s CPU 1.22s WALL ( 1168 calls) cegterg:last : 0.50s CPU 0.47s WALL ( 387 calls) cdiaghg:chol : 0.90s CPU 0.80s WALL ( 1546 calls) cdiaghg:inve : 0.52s CPU 0.52s WALL ( 1546 calls) cdiaghg:para : 0.89s CPU 0.93s WALL ( 3092 calls) Called by h_psi: h_psi:vloc : 28.78s CPU 29.28s WALL ( 1573 calls) h_psi:vnl : 3.74s CPU 3.76s WALL ( 1573 calls) add_vuspsi : 1.62s CPU 1.64s WALL ( 1573 calls) General routines calbec : 2.76s CPU 2.77s WALL ( 1951 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 31.83s CPU 32.37s WALL ( 339968 calls) interpolate : 0.06s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 10.05s CPU 10.09s WALL ( 340533 calls) PWSCF : 1m 5.45s CPU 1m 9.01s WALL This run was terminated on: 20:29: 6 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=