Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:48: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 8 2 921 842 124 Max 10 9 3 946 883 159 Sum 661 637 187 66655 62415 10023 bravais-lattice index = 14 lattice parameter (alat) = 7.8802 a.u. unit-cell volume = 2048.7538 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 7.880157 celldm(2)= 1.000000 celldm(3)= 4.834532 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 4.834532 ) 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 0.206845 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0689484), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0689484), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0689484), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0689484), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0689484), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0689484), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0689484), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0689484), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0689484), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0689484), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 66655 G-vectors FFT dimensions: ( 32, 32, 160) Smooth grid: 62415 G-vectors FFT dimensions: ( 32, 32, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 258, 64) NL pseudopotentials 0.48 Mb ( 129, 246) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 923) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 258, 256) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.48 Mb ( 246, 2, 64) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 53.99742, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 27.9 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.8 total cpu time spent up to now is 11.1 secs total energy = -235.78732284 Ry Harris-Foulkes estimate = -235.85738096 Ry estimated scf accuracy < 0.09831120 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 5.4 total cpu time spent up to now is 16.6 secs total energy = -235.45711065 Ry Harris-Foulkes estimate = -236.09361661 Ry estimated scf accuracy < 4.01847620 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 4.9 total cpu time spent up to now is 21.8 secs total energy = -235.84264606 Ry Harris-Foulkes estimate = -235.85315868 Ry estimated scf accuracy < 0.04035759 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 4.8 total cpu time spent up to now is 26.0 secs total energy = -235.84604604 Ry Harris-Foulkes estimate = -235.84818704 Ry estimated scf accuracy < 0.00961424 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 2.9 total cpu time spent up to now is 29.3 secs total energy = -235.84658977 Ry Harris-Foulkes estimate = -235.84699378 Ry estimated scf accuracy < 0.00214334 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 7.2 total cpu time spent up to now is 33.9 secs total energy = -235.84673149 Ry Harris-Foulkes estimate = -235.84676126 Ry estimated scf accuracy < 0.00018144 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 3.0 total cpu time spent up to now is 37.3 secs total energy = -235.84675210 Ry Harris-Foulkes estimate = -235.84675575 Ry estimated scf accuracy < 0.00000830 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 5.9 total cpu time spent up to now is 42.2 secs total energy = -235.84675523 Ry Harris-Foulkes estimate = -235.84675619 Ry estimated scf accuracy < 0.00000310 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 2.8 total cpu time spent up to now is 45.5 secs total energy = -235.84675549 Ry Harris-Foulkes estimate = -235.84675567 Ry estimated scf accuracy < 0.00000098 Ry iteration # 10 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.9 total cpu time spent up to now is 48.4 secs total energy = -235.84675551 Ry Harris-Foulkes estimate = -235.84675555 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 2.8 total cpu time spent up to now is 51.6 secs total energy = -235.84675552 Ry Harris-Foulkes estimate = -235.84675553 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 4.0 total cpu time spent up to now is 55.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7831 PWs) bands (ev): -9.5230 -9.5230 -9.2502 -9.2502 -9.2474 -9.2474 -8.3171 -8.3171 -7.8884 -7.8884 -7.7019 -7.7019 -2.6203 -2.6203 -2.3259 -2.3259 -2.2852 -2.2852 1.5674 1.5674 1.6811 1.6811 1.8757 1.8757 2.0965 2.0965 2.2271 2.2271 2.3991 2.3991 2.5956 2.5956 2.6351 2.6351 2.6885 2.6885 2.8701 2.8701 2.9167 2.9167 2.9541 2.9541 3.2977 3.2977 3.4785 3.4785 3.7586 3.7586 3.8835 3.8835 3.8896 3.8896 4.0835 4.0835 5.7660 5.7660 6.1150 6.1150 6.3261 6.3261 6.5187 6.5187 6.7333 6.7333 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 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 0.0689 ( 7856 PWs) bands (ev): -9.5228 -9.5228 -9.2611 -9.2611 -9.2364 -9.2364 -8.3183 -8.3183 -7.8855 -7.8855 -7.7038 -7.7038 -2.5952 -2.5952 -2.4140 -2.4140 -2.2213 -2.2213 1.5202 1.5202 1.7451 1.7451 1.8563 1.8563 2.0966 2.0966 2.2011 2.2011 2.4989 2.4989 2.5952 2.5952 2.6359 2.6359 2.6881 2.6881 2.7380 2.7380 2.9541 2.9541 2.9731 2.9731 3.2264 3.2264 3.6214 3.6214 3.7586 3.7586 3.8040 3.8040 3.8835 3.8835 4.1006 4.1006 5.7649 5.7649 6.1188 6.1188 6.3237 6.3237 6.5186 6.7339 6.7341 6.7846 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 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 ( 7807 PWs) bands (ev): -9.3218 -9.3218 -9.0678 -9.0678 -9.0631 -9.0631 -8.2293 -8.2293 -7.7819 -7.7819 -7.6101 -7.6101 -2.7795 -2.7795 -2.5777 -2.5777 -2.5094 -2.5094 0.6623 0.6623 0.8159 0.8159 1.2077 1.2077 1.4699 1.4699 1.7068 1.7068 1.8460 1.8460 1.9972 1.9972 2.1791 2.1791 2.2445 2.2445 2.5878 2.5878 2.6519 2.6519 2.9606 2.9606 3.1458 3.1458 3.4670 3.4670 3.6672 3.6672 4.0602 4.0602 4.2588 4.2588 4.3383 4.3383 6.3509 6.3509 6.5561 6.5561 6.7649 6.7649 7.1050 7.1050 7.2524 7.2524 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 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 0.0689 ( 7810 PWs) bands (ev): -9.3216 -9.3216 -9.0770 -9.0770 -9.0538 -9.0538 -8.2302 -8.2302 -7.7800 -7.7800 -7.6114 -7.6114 -2.7723 -2.7723 -2.6007 -2.6007 -2.4936 -2.4936 0.6590 0.6590 0.8269 0.8269 1.1888 1.1888 1.4769 1.4769 1.6958 1.6958 1.8886 1.8886 2.0212 2.0212 2.0973 2.0973 2.2754 2.2754 2.5656 2.5656 2.6754 2.6754 2.9417 2.9417 3.1707 3.1707 3.4460 3.4460 3.6898 3.6898 4.0526 4.0526 4.2512 4.2512 4.3460 4.3460 6.3129 6.3129 6.6039 6.6039 6.7592 6.7592 7.1043 7.1044 7.2723 7.2723 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 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 ( 7779 PWs) bands (ev): -8.8041 -8.8041 -8.6269 -8.6269 -8.6164 -8.6164 -8.0840 -8.0840 -7.5543 -7.5543 -7.4296 -7.4296 -3.5021 -3.5021 -3.2531 -3.2531 -3.2210 -3.2210 -0.3337 -0.3337 -0.0142 -0.0142 0.2415 0.2415 0.8927 0.8927 1.1263 1.1263 1.2913 1.2913 1.3935 1.3935 1.5887 1.5887 1.7963 1.7963 2.1502 2.1502 2.4142 2.4142 2.7227 2.7227 2.9496 2.9496 3.2542 3.2542 3.4595 3.4595 3.5677 3.5677 3.6954 3.6954 3.8629 3.8629 6.8352 6.8352 6.9236 6.9236 7.0838 7.0838 7.6883 7.6883 7.9142 7.9142 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 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 0.0689 ( 7782 PWs) bands (ev): -8.8040 -8.8040 -8.6301 -8.6301 -8.6133 -8.6133 -8.0841 -8.0841 -7.5541 -7.5541 -7.4297 -7.4297 -3.5021 -3.5021 -3.2531 -3.2531 -3.2210 -3.2210 -0.3360 -0.3360 -0.0097 -0.0097 0.2422 0.2422 0.8954 0.8954 1.1514 1.1514 1.2446 1.2446 1.3901 1.3901 1.5400 1.5400 1.8935 1.8935 2.1755 2.1755 2.3738 2.3738 2.7061 2.7061 2.9486 2.9486 3.2382 3.2382 3.4432 3.4432 3.5799 3.5799 3.7333 3.7333 3.8506 3.8506 6.8066 6.8066 6.9430 6.9430 7.0980 7.0980 7.7082 7.7082 7.8896 7.8896 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 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 ( 7786 PWs) bands (ev): -8.3737 -8.3737 -8.3427 -8.3427 -8.3186 -8.3186 -8.1311 -8.1311 -7.4322 -7.4322 -7.3582 -7.3582 -3.9993 -3.9993 -3.7064 -3.7064 -3.6929 -3.6929 -0.7026 -0.7026 -0.2194 -0.2194 -0.1775 -0.1775 0.7356 0.7356 1.0307 1.0307 1.0447 1.0447 1.3166 1.3166 1.4885 1.4885 1.7293 1.7293 1.9955 1.9955 2.1988 2.1988 2.4568 2.4568 2.8500 2.8500 3.1054 3.1054 3.1180 3.1180 3.3712 3.3712 3.5065 3.5065 3.5552 3.5552 6.8484 6.8484 6.8704 6.8704 7.0186 7.0186 7.8226 7.8226 8.1584 8.1585 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 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 0.0689 ( 7760 PWs) bands (ev): -8.3737 -8.3737 -8.3428 -8.3428 -8.3185 -8.3185 -8.1311 -8.1311 -7.4322 -7.4322 -7.3582 -7.3582 -3.9992 -3.9992 -3.7087 -3.7087 -3.6908 -3.6908 -0.7004 -0.7004 -0.2448 -0.2448 -0.1555 -0.1555 0.7368 0.7368 1.0334 1.0334 1.0485 1.0485 1.3244 1.3244 1.5246 1.5246 1.6673 1.6673 1.9464 1.9464 2.2239 2.2239 2.5131 2.5131 2.8387 2.8387 3.0932 3.0932 3.1805 3.1805 3.3112 3.3112 3.5140 3.5140 3.5437 3.5437 6.8060 6.8060 6.8997 6.8997 7.0650 7.0650 7.8679 7.8679 8.0278 8.0278 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 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 ( 7803 PWs) bands (ev): -8.9595 -8.9595 -8.7517 -8.7517 -8.7437 -8.7437 -8.1069 -8.1069 -7.6111 -7.6111 -7.4706 -7.4706 -3.2602 -3.2602 -3.0381 -3.0381 -2.9892 -2.9892 0.0381 0.0381 0.1601 0.1601 0.5704 0.5704 0.6850 0.6850 0.8747 0.8747 1.0313 1.0313 1.6088 1.6088 1.8435 1.8435 2.0376 2.0376 2.1808 2.1808 2.3899 2.3899 2.7350 2.7350 2.9439 2.9439 3.1555 3.1555 3.4737 3.4737 3.9956 3.9956 4.1370 4.1370 4.3847 4.3847 6.8994 6.8994 7.0559 7.0559 7.1899 7.1899 7.6149 7.6149 7.7676 7.7677 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 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 0.0689 ( 7805 PWs) bands (ev): -8.9593 -8.9593 -8.7577 -8.7577 -8.7376 -8.7376 -8.1073 -8.1073 -7.6104 -7.6104 -7.4710 -7.4710 -3.2602 -3.2602 -3.0381 -3.0381 -2.9892 -2.9892 0.0383 0.0383 0.1610 0.1610 0.5771 0.5771 0.6746 0.6746 0.8550 0.8550 1.0600 1.0600 1.6080 1.6080 1.8362 1.8362 2.0232 2.0232 2.2351 2.2351 2.3416 2.3416 2.7219 2.7219 2.9623 2.9623 3.1893 3.1893 3.4437 3.4437 3.9646 3.9646 4.1917 4.1917 4.3609 4.3609 6.8791 6.8791 7.0945 7.0945 7.1724 7.1724 7.6884 7.6884 7.7810 7.7810 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 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 ( 7767 PWs) bands (ev): -8.4361 -8.4361 -8.3576 -8.3576 -8.3441 -8.3441 -8.0570 -8.0570 -7.4169 -7.4169 -7.3394 -7.3394 -3.9505 -3.9505 -3.6620 -3.6620 -3.6172 -3.6172 -0.4966 -0.4966 -0.1666 -0.1666 0.0277 0.0277 0.3192 0.3192 0.5353 0.5353 0.6977 0.6977 0.9481 0.9481 1.3056 1.3056 1.4970 1.4970 2.0414 2.0414 2.2427 2.2427 2.5514 2.5514 2.7662 2.7662 3.0009 3.0009 3.2082 3.2082 3.7189 3.7189 3.9329 3.9329 4.1489 4.1489 7.3276 7.3276 7.4720 7.4720 7.6909 7.6909 7.7404 7.7404 7.8487 7.8487 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 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 0.0689 ( 7776 PWs) bands (ev): -8.4361 -8.4361 -8.3576 -8.3576 -8.3441 -8.3441 -8.0570 -8.0570 -7.4169 -7.4169 -7.3394 -7.3394 -3.9506 -3.9506 -3.6616 -3.6616 -3.6176 -3.6176 -0.4956 -0.4956 -0.1749 -0.1749 0.0398 0.0398 0.3152 0.3152 0.5353 0.5353 0.6957 0.6957 0.9544 0.9544 1.2904 1.2904 1.5019 1.5019 2.0770 2.0770 2.2068 2.2068 2.5655 2.5655 2.7556 2.7556 2.9882 2.9882 3.2378 3.2378 3.6652 3.6652 3.9884 3.9884 4.1353 4.1353 7.2255 7.2255 7.5433 7.5433 7.7057 7.7057 7.7685 7.7685 7.8649 7.8649 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 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 ( 7782 PWs) bands (ev): -8.2136 -8.2136 -8.2111 -8.2111 -8.1301 -8.1301 -8.1282 -8.1282 -7.3050 -7.3050 -7.3040 -7.3040 -4.1853 -4.1853 -3.8692 -3.8692 -3.8110 -3.8110 -0.3295 -0.3295 -0.3217 -0.3217 -0.0548 -0.0548 0.0613 0.0613 0.2703 0.2703 0.4483 0.4483 0.6501 0.6501 0.7738 0.7738 0.9030 0.9030 2.2605 2.2605 2.3400 2.3400 2.4319 2.4319 2.7674 2.7674 2.7953 2.7953 2.8297 2.8297 4.0841 4.0841 4.1824 4.1824 4.2118 4.2118 7.6919 7.6919 7.7043 7.7043 7.9552 7.9552 8.2318 8.2318 8.2724 8.2726 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 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 0.0689 ( 7752 PWs) bands (ev): -8.2136 -8.2136 -8.2111 -8.2111 -8.1301 -8.1301 -8.1282 -8.1282 -7.3050 -7.3050 -7.3040 -7.3040 -4.1853 -4.1853 -3.8692 -3.8692 -3.8110 -3.8110 -0.3307 -0.3307 -0.3233 -0.3233 -0.0513 -0.0513 0.0649 0.0649 0.2562 0.2562 0.4936 0.4936 0.6147 0.6147 0.7686 0.7686 0.8994 0.8994 2.2792 2.2792 2.3614 2.3614 2.4637 2.4637 2.7381 2.7381 2.7733 2.7733 2.7989 2.7989 4.0926 4.0926 4.1909 4.1909 4.2203 4.2203 7.6550 7.6550 7.6641 7.6642 7.9035 7.9035 8.3105 8.3105 8.3768 8.3768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0689 ( 7810 PWs) bands (ev): -9.3216 -9.3216 -9.0772 -9.0772 -9.0536 -9.0536 -8.2302 -8.2302 -7.7800 -7.7800 -7.6114 -7.6114 -2.7731 -2.7731 -2.5978 -2.5978 -2.4957 -2.4957 0.6601 0.6601 0.8173 0.8173 1.2136 1.2136 1.4753 1.4753 1.6954 1.6954 1.8868 1.8868 1.9747 1.9747 2.0916 2.0916 2.2978 2.2978 2.5791 2.5791 2.6682 2.6682 3.0324 3.0324 3.1010 3.1010 3.4518 3.4518 3.6606 3.6606 4.0586 4.0586 4.2580 4.2580 4.3445 4.3445 6.3364 6.3364 6.5855 6.5855 6.7568 6.7568 7.1056 7.1056 7.2504 7.2504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0689 ( 7782 PWs) bands (ev): -8.8040 -8.8040 -8.6316 -8.6316 -8.6118 -8.6118 -8.0842 -8.0842 -7.5539 -7.5539 -7.4299 -7.4299 -3.5021 -3.5021 -3.2529 -3.2529 -3.2211 -3.2211 -0.3391 -0.3391 0.0062 0.0062 0.2260 0.2260 0.8934 0.8934 1.1256 1.1256 1.2682 1.2682 1.3984 1.3984 1.5755 1.5755 1.8797 1.8797 2.1162 2.1162 2.3975 2.3975 2.7157 2.7157 2.9613 2.9613 3.2182 3.2182 3.4588 3.4588 3.5863 3.5863 3.7024 3.7024 3.8741 3.8741 6.7772 6.7772 6.9325 6.9325 7.1239 7.1239 7.7214 7.7214 7.8466 7.8466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.0689 ( 7776 PWs) bands (ev): -8.4360 -8.4360 -8.3586 -8.3586 -8.3432 -8.3432 -8.0570 -8.0570 -7.4169 -7.4169 -7.3394 -7.3394 -3.9505 -3.9505 -3.6621 -3.6621 -3.6171 -3.6171 -0.4962 -0.4962 -0.1738 -0.1738 0.0412 0.0412 0.3121 0.3121 0.5387 0.5387 0.6864 0.6864 0.9568 0.9568 1.3328 1.3328 1.4624 1.4624 2.0430 2.0430 2.2476 2.2476 2.5492 2.5492 2.7896 2.7896 2.9756 2.9756 3.2144 3.2144 3.7321 3.7321 3.8924 3.8924 4.1764 4.1764 7.2620 7.2620 7.5210 7.5210 7.6865 7.6865 7.7942 7.7942 7.8538 7.8538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0376 ev ! total energy = -235.84675553 Ry Harris-Foulkes estimate = -235.84675553 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.41291600 Ry hartree contribution = 19.67310707 Ry xc contribution = -114.51008076 Ry ewald contribution = -149.42269784 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file GeI2.save init_run : 2.42s CPU 2.51s WALL ( 1 calls) electrons : 50.86s CPU 51.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.09s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 43.49s CPU 44.18s WALL ( 13 calls) sum_band : 6.45s CPU 6.54s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 0.86s CPU 0.86s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 459 calls) cegterg : 41.71s CPU 42.34s WALL ( 221 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.52s WALL ( 221 calls) addusdens : 0.19s CPU 0.19s WALL ( 13 calls) Called by *egterg: h_psi : 25.01s CPU 25.56s WALL ( 1116 calls) s_psi : 1.79s CPU 1.75s WALL ( 1116 calls) g_psi : 0.03s CPU 0.04s WALL ( 878 calls) cdiaghg : 12.60s CPU 12.55s WALL ( 1082 calls) cegterg:over : 1.28s CPU 1.34s WALL ( 878 calls) cegterg:upda : 0.97s CPU 1.00s WALL ( 878 calls) cegterg:last : 0.31s CPU 0.32s WALL ( 221 calls) cdiaghg:chol : 0.60s CPU 0.56s WALL ( 1082 calls) cdiaghg:inve : 0.30s CPU 0.30s WALL ( 1082 calls) cdiaghg:para : 0.61s CPU 0.71s WALL ( 2164 calls) Called by h_psi: h_psi:vloc : 20.94s CPU 21.43s WALL ( 1116 calls) h_psi:vnl : 4.04s CPU 4.08s WALL ( 1116 calls) add_vuspsi : 2.05s CPU 2.11s WALL ( 1116 calls) General routines calbec : 2.64s CPU 2.65s WALL ( 1337 calls) fft : 0.10s CPU 0.10s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 24.07s CPU 24.54s WALL ( 181108 calls) interpolate : 0.05s CPU 0.05s WALL ( 104 calls) Parallel routines fft_scatter : 17.47s CPU 18.03s WALL ( 181609 calls) PWSCF : 56.60s CPU 58.75s WALL This run was terminated on: 22:48:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=