Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 344 128 34 30723 6952 965 Max 345 129 35 30732 6993 969 Sum 12401 4637 1237 1106201 251083 34789 bravais-lattice index = 14 lattice parameter (alat) = 13.3982 a.u. unit-cell volume = 2548.2797 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.398157 celldm(2)= 1.000000 celldm(3)= 1.117066 celldm(4)= 0.224016 celldm(5)= 0.224016 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.250240 0.250240 1.059527 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.236181 ) b(2) = ( 0.000000 1.000000 -0.236181 ) b(3) = ( 0.000000 0.000000 0.943818 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Be 4.00 9.01220 Be( 1.00) P 5.00 30.97380 P( 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,-1,0] cryst. s( 2) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.1251201 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.1251201 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5297633 ) 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,-1,0] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.1251201 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.1251201 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5297633 ) 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,-1,0] -C2 -2 180 deg rotation - cart. axis [1,-1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,-1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,-1,0] 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 0.3146059), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0787271), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2358788), wk = 0.1481481 k( 5) = ( 0.0000000 0.3333333 -0.3933330), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 -0.1574542), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.1571518), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 -0.4720601), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3146059), 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 1106201 G-vectors FFT dimensions: ( 125, 125, 144) Smooth grid: 251083 G-vectors FFT dimensions: ( 80, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.67 Mb ( 1794, 134) NL pseudopotentials 8.98 Mb ( 897, 656) Each V/rho on FFT grid 0.95 Mb ( 62500) Each G-vector array 0.23 Mb ( 30725) G-vector shells 0.23 Mb ( 29901) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.67 Mb ( 1794, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.68 Mb ( 656, 2, 134) Arrays for rho mixing 7.63 Mb ( 62500, 8) Initial potential from superposition of free atoms starting charge 111.99622, renormalised to 112.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.18E-04, avg # of iterations = 3.1 total cpu time spent up to now is 60.2 secs total energy = -460.72653332 Ry Harris-Foulkes estimate = -461.05424437 Ry estimated scf accuracy < 0.81459585 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 2.6 total cpu time spent up to now is 83.6 secs total energy = -460.77369873 Ry Harris-Foulkes estimate = -460.88063924 Ry estimated scf accuracy < 0.17026291 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 7.2 total cpu time spent up to now is 114.0 secs total energy = -460.81522385 Ry Harris-Foulkes estimate = -460.86859903 Ry estimated scf accuracy < 0.11468849 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 136.4 secs total energy = -460.83963135 Ry Harris-Foulkes estimate = -460.84308104 Ry estimated scf accuracy < 0.00710550 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 5.8 total cpu time spent up to now is 164.5 secs total energy = -460.84185880 Ry Harris-Foulkes estimate = -460.84202035 Ry estimated scf accuracy < 0.00033419 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 3.9 total cpu time spent up to now is 191.1 secs total energy = -460.84197601 Ry Harris-Foulkes estimate = -460.84206569 Ry estimated scf accuracy < 0.00021901 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 2.1 total cpu time spent up to now is 212.9 secs total energy = -460.84202000 Ry Harris-Foulkes estimate = -460.84202148 Ry estimated scf accuracy < 0.00000460 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 3.9 total cpu time spent up to now is 241.9 secs total energy = -460.84202285 Ry Harris-Foulkes estimate = -460.84202307 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 2.1 total cpu time spent up to now is 264.4 secs total energy = -460.84202301 Ry Harris-Foulkes estimate = -460.84202304 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 288.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31403 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.4694 -7.4694 -6.6516 -6.6516 -5.8984 -5.8984 -5.8941 -5.8941 -5.7629 -5.7629 -5.7563 -5.7563 -4.6571 -4.6571 -4.3589 -4.3589 -3.8532 -3.8532 -3.8496 -3.8496 -2.2719 -2.2719 -2.2452 -2.2452 -2.2314 -2.2314 -1.7287 -1.7287 -1.7126 -1.7126 -0.3398 -0.3398 0.2611 0.2611 0.9437 0.9437 1.1838 1.1838 1.1895 1.1895 1.5739 1.5739 1.7878 1.7878 1.8204 1.8204 1.8959 1.8959 2.6064 2.6064 2.6383 2.6383 2.8578 2.8578 2.8720 2.8720 2.9816 2.9816 3.1041 3.1041 3.2889 3.2889 3.5152 3.5152 3.7675 3.7675 4.0358 4.0358 4.0706 4.0706 4.0800 4.0800 4.2092 4.2092 4.6718 4.6718 4.7436 4.7436 5.2110 5.2110 5.2736 5.2736 5.4432 5.4432 5.5377 5.5377 6.1136 6.1136 6.1254 6.1254 6.6167 6.6167 6.9292 6.9292 6.9580 6.9580 7.8541 7.8541 7.9187 7.9187 7.9228 7.9228 8.1189 8.1189 8.9556 8.9556 9.0695 9.0695 9.1675 9.1675 9.2202 9.2202 9.6644 9.6644 9.7410 9.7410 9.8410 9.8410 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3146 ( 31340 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.3090 -7.3090 -6.9141 -6.9141 -5.8945 -5.8945 -5.8925 -5.8925 -5.7658 -5.7658 -5.7638 -5.7638 -4.5222 -4.5222 -4.3927 -4.3927 -3.8523 -3.8523 -3.8505 -3.8505 -2.2657 -2.2657 -2.2243 -2.2243 -1.7908 -1.7908 -1.7616 -1.7616 -1.7056 -1.7056 -0.7726 -0.7726 0.2716 0.2716 0.4442 0.4442 1.1234 1.1234 1.1660 1.1660 1.6548 1.6548 1.7189 1.7189 2.0115 2.0115 2.0257 2.0257 2.5667 2.5667 2.5750 2.5750 2.6882 2.6882 2.7288 2.7288 3.0024 3.0024 3.1393 3.1393 3.4039 3.4039 3.5930 3.5930 4.0952 4.0952 4.1927 4.1927 4.2796 4.2796 4.6835 4.6835 4.6935 4.6935 4.7365 4.7365 4.8105 4.8105 5.0150 5.0150 5.1387 5.1387 5.2287 5.2287 5.2821 5.2821 5.8441 5.8441 6.1429 6.1429 6.1564 6.1564 6.4737 6.4737 6.4945 6.4945 8.0567 8.0567 8.1109 8.1109 8.1494 8.1494 8.4581 8.4581 8.4676 8.4676 8.7140 8.7140 8.7550 8.7550 9.1537 9.1537 9.7236 9.7236 9.7927 9.7927 10.2098 10.2100 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 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 0.0000 0.0000 k = 0.0000 0.3333-0.0787 ( 31385 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.2638 -7.2638 -6.7842 -6.7842 -6.1595 -6.1595 -5.8766 -5.8766 -5.7988 -5.7988 -5.7151 -5.7151 -4.4392 -4.4392 -4.2419 -4.2419 -4.1794 -4.1794 -4.0110 -4.0110 -2.6599 -2.6599 -2.1400 -2.1400 -1.8600 -1.8600 -1.5267 -1.5267 -1.3190 -1.3190 -0.2193 -0.2193 0.5725 0.5725 0.7629 0.7629 0.9970 0.9970 1.1819 1.1819 1.6114 1.6114 1.7708 1.7708 2.2083 2.2083 2.3036 2.3036 2.3889 2.3889 2.4904 2.4904 2.7063 2.7063 2.9094 2.9094 3.0824 3.0824 3.1914 3.1914 3.4657 3.4657 3.6338 3.6338 3.6598 3.6598 3.7908 3.7908 3.8875 3.8875 4.0867 4.0867 4.2329 4.2329 4.3932 4.3932 4.6355 4.6355 4.7171 4.7171 4.8776 4.8776 4.9953 4.9953 5.2112 5.2112 5.3309 5.3309 5.5348 5.5348 6.0916 6.0916 6.3830 6.3830 6.8155 6.8155 8.2136 8.2136 8.4468 8.4468 8.6041 8.6041 8.7803 8.7803 9.0528 9.0528 9.2879 9.2879 9.5640 9.5640 9.8740 9.8740 9.8971 9.8971 10.1497 10.1497 10.2446 10.2446 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 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 0.0000 0.0000 k = 0.0000 0.3333 0.2359 ( 31375 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.2028 -7.2028 -6.7753 -6.7753 -6.1952 -6.1952 -6.0016 -6.0016 -5.8105 -5.8105 -5.7177 -5.7177 -4.3926 -4.3926 -4.2590 -4.2590 -4.1830 -4.1830 -4.0108 -4.0108 -2.5650 -2.5650 -1.9115 -1.9115 -1.8181 -1.8181 -1.5345 -1.5345 -1.3259 -1.3259 -0.3668 -0.3668 0.5585 0.5585 0.7235 0.7235 1.1283 1.1283 1.5115 1.5115 1.6037 1.6037 1.6780 1.6780 1.9049 1.9049 2.0255 2.0255 2.3092 2.3092 2.4539 2.4539 2.5954 2.5954 2.7689 2.7689 2.8589 2.8589 3.0221 3.0221 3.2223 3.2223 3.5245 3.5245 3.7280 3.7280 3.7842 3.7842 4.0722 4.0722 4.1438 4.1438 4.2979 4.2979 4.5653 4.5653 4.7162 4.7162 4.8776 4.8776 4.9369 4.9369 5.2242 5.2242 5.2787 5.2787 5.6690 5.6690 5.9170 5.9170 6.3137 6.3137 6.3924 6.3924 6.6106 6.6106 8.0113 8.0113 8.3286 8.3286 8.4386 8.4386 8.8536 8.8536 8.9507 8.9507 9.2709 9.2709 9.5234 9.5234 9.8148 9.8148 10.0733 10.0733 10.1196 10.1196 10.1922 10.1923 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 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 0.0000 0.0000 k = 0.0000 0.3333-0.3933 ( 31378 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.0604 -7.0604 -6.9534 -6.9534 -6.3121 -6.3121 -5.8606 -5.8606 -5.8112 -5.8112 -5.7144 -5.7144 -4.3281 -4.3281 -4.2671 -4.2671 -4.1821 -4.1821 -4.0103 -4.0103 -2.3607 -2.3607 -2.2044 -2.2044 -1.8643 -1.8643 -1.5197 -1.5197 -1.0301 -1.0301 -0.7868 -0.7868 0.5160 0.5160 0.7499 0.7499 0.9448 0.9448 1.3154 1.3154 1.4495 1.4495 1.8957 1.8957 1.9969 1.9969 2.2095 2.2095 2.4559 2.4559 2.6133 2.6133 2.7652 2.7652 2.9042 2.9042 3.0420 3.0420 3.2568 3.2568 3.4134 3.4134 3.5269 3.5269 3.6667 3.6667 3.7948 3.7948 3.9398 3.9398 4.1397 4.1397 4.2808 4.2808 4.5521 4.5521 4.6025 4.6025 4.8434 4.8434 4.8731 4.8731 5.0172 5.0172 5.1235 5.1235 5.1852 5.1852 5.6974 5.6974 6.3084 6.3084 6.3836 6.3836 6.4793 6.4793 8.2053 8.2053 8.3713 8.3713 8.6538 8.6538 8.8780 8.8780 9.1108 9.1108 9.3382 9.3382 9.6441 9.6441 9.8039 9.8039 9.9132 9.9132 9.9857 9.9857 10.1204 10.1204 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 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 0.0000 0.0000 k = 0.3333 0.3333-0.1575 ( 31388 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.0518 -7.0518 -6.7598 -6.7598 -6.2919 -6.2919 -6.0052 -6.0052 -5.9608 -5.9608 -5.7255 -5.7255 -4.3607 -4.3607 -4.3311 -4.3311 -4.2087 -4.2087 -4.1056 -4.1056 -2.3408 -2.3408 -2.1092 -2.1092 -1.8684 -1.8684 -1.6827 -1.6827 -0.8137 -0.8137 -0.1569 -0.1569 0.8619 0.8619 0.8924 0.8924 1.1529 1.1529 1.4640 1.4640 1.6315 1.6315 1.7389 1.7389 1.9294 1.9294 2.1192 2.1192 2.4968 2.4968 2.5379 2.5379 2.5557 2.5557 3.0411 3.0411 3.0599 3.0599 3.0986 3.0986 3.1363 3.1363 3.4028 3.4028 3.5489 3.5489 3.8025 3.8025 3.8997 3.8997 3.9480 3.9480 4.1573 4.1573 4.3133 4.3133 4.4606 4.4606 4.5203 4.5203 4.7012 4.7012 4.7701 4.7701 4.9417 4.9417 5.0882 5.0882 5.6012 5.6012 5.6658 5.6658 5.9321 5.9321 6.0402 6.0402 8.6769 8.6769 8.8612 8.8612 9.2446 9.2446 9.3532 9.3532 9.5029 9.5029 9.5904 9.5904 9.9194 9.9194 9.9733 9.9733 10.2629 10.2629 10.2929 10.2929 10.4831 10.4831 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 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 0.0000 0.0000 k = 0.3333 0.3333 0.1572 ( 31372 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.0663 -7.0663 -6.6990 -6.6990 -6.1091 -6.1091 -6.0338 -6.0338 -6.0112 -6.0112 -5.9112 -5.9112 -4.6029 -4.6029 -4.3976 -4.3976 -4.1146 -4.1146 -3.9592 -3.9592 -2.2972 -2.2972 -1.9622 -1.9622 -1.8696 -1.8696 -1.5922 -1.5922 -0.8255 -0.8255 -0.0621 -0.0621 1.0743 1.0743 1.1094 1.1094 1.1460 1.1460 1.4995 1.4995 1.6968 1.6968 1.7662 1.7662 2.0164 2.0164 2.0636 2.0636 2.1055 2.1055 2.3985 2.3985 2.4397 2.4397 2.6101 2.6101 2.8426 2.8426 2.9874 2.9874 3.0061 3.0061 3.3004 3.3004 3.4302 3.4302 3.4723 3.4723 3.5198 3.5198 3.7131 3.7131 4.3452 4.3452 4.5311 4.5311 4.5938 4.5938 4.6383 4.6383 4.7720 4.7720 5.1050 5.1050 5.1870 5.1870 5.4479 5.4479 5.6126 5.6126 5.7909 5.7909 5.9484 5.9484 5.9897 5.9897 8.6858 8.6858 9.2406 9.2406 9.2483 9.2483 9.6585 9.6585 9.6644 9.6644 10.0638 10.0638 10.1564 10.1564 10.2106 10.2106 10.2669 10.2669 10.3666 10.3666 10.5017 10.5017 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 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 0.0000 0.0000 k = 0.3333 0.3333-0.4721 ( 31382 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -6.9019 -6.9019 -6.8416 -6.8416 -6.2327 -6.2327 -6.0936 -6.0936 -6.0339 -6.0339 -5.8091 -5.8091 -4.5612 -4.5612 -4.3354 -4.3354 -4.0019 -4.0019 -3.9966 -3.9966 -2.1069 -2.1069 -1.9460 -1.9460 -1.9410 -1.9410 -1.7816 -1.7816 -0.6179 -0.6179 -0.4871 -0.4871 0.8391 0.8391 0.9104 0.9104 1.1609 1.1609 1.2585 1.2585 1.6143 1.6143 1.9182 1.9182 2.0376 2.0376 2.0702 2.0702 2.1987 2.1987 2.5789 2.5789 2.7012 2.7012 2.8211 2.8211 2.8617 2.8617 3.1319 3.1319 3.1634 3.1634 3.2559 3.2559 3.2702 3.2702 3.6619 3.6619 3.9854 3.9854 4.0772 4.0772 4.0951 4.0951 4.1557 4.1557 4.3506 4.3506 4.7734 4.7734 4.8640 4.8640 5.0310 5.0310 5.2387 5.2387 5.2504 5.2504 5.4616 5.4616 5.7774 5.7774 6.2943 6.2943 6.3870 6.3870 7.9028 7.9028 8.9017 8.9017 9.0258 9.0258 9.1853 9.1853 9.3861 9.3861 9.6945 9.6945 9.7612 9.7612 10.0133 10.0133 10.2330 10.2330 10.3516 10.3516 10.6026 10.6026 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 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 0.0000 0.0000 k = 0.3333-0.3333 0.0000 ( 31401 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -7.0898 -7.0898 -6.7065 -6.7065 -6.2433 -6.2433 -6.0782 -6.0782 -5.8570 -5.8570 -5.8252 -5.8252 -4.4628 -4.4628 -4.2563 -4.2563 -4.2095 -4.2095 -4.0920 -4.0920 -2.3663 -2.3663 -2.1296 -2.1296 -1.7701 -1.7701 -1.6332 -1.6332 -0.8605 -0.8605 -0.0430 -0.0430 0.7470 0.7470 1.0598 1.0598 1.0794 1.0794 1.2766 1.2766 1.5949 1.5949 1.9211 1.9211 1.9480 1.9480 2.0187 2.0187 2.2309 2.2309 2.4430 2.4430 2.7519 2.7519 2.8419 2.8419 3.0184 3.0184 3.0441 3.0441 3.0785 3.0785 3.3147 3.3147 3.3819 3.3819 3.8074 3.8074 3.9943 3.9943 4.0762 4.0762 4.2123 4.2123 4.4209 4.4209 4.5753 4.5753 4.5911 4.5911 4.8694 4.8694 5.0362 5.0362 5.1766 5.1766 5.4893 5.4893 5.5216 5.5216 5.7182 5.7182 5.8135 5.8135 5.9785 5.9785 7.8992 7.8992 8.9072 8.9072 8.9372 8.9372 9.1748 9.1748 9.2103 9.2103 9.3378 9.3378 9.7574 9.7574 9.7737 9.7737 10.1245 10.1245 10.3489 10.3489 10.6455 10.6455 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 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 0.0000 0.0000 k = 0.3333-0.3333 0.3146 ( 31374 PWs) bands (ev): -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.6170 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -92.4332 -6.9795 -6.9795 -6.7832 -6.7832 -6.1891 -6.1891 -6.1348 -6.1348 -5.9195 -5.9195 -5.8657 -5.8657 -4.5312 -4.5312 -4.4186 -4.4186 -4.0133 -4.0133 -4.0115 -4.0115 -2.1625 -2.1625 -2.0346 -2.0346 -1.8950 -1.8950 -1.7081 -1.7081 -0.7249 -0.7249 -0.3042 -0.3042 0.8909 0.8909 1.0841 1.0841 1.1978 1.1978 1.3639 1.3639 1.6872 1.6872 1.8177 1.8177 2.0183 2.0183 2.0725 2.0725 2.2999 2.2999 2.4431 2.4431 2.6041 2.6041 2.7292 2.7292 2.8492 2.8492 3.0406 3.0406 3.2164 3.2164 3.2752 3.2752 3.3548 3.3548 3.6966 3.6966 3.7664 3.7664 3.8765 3.8765 4.0995 4.0995 4.2227 4.2227 4.4857 4.4857 4.5116 4.5116 4.7381 4.7381 5.0173 5.0173 5.0872 5.0872 5.3406 5.3406 5.5182 5.5182 5.6741 5.6741 6.1252 6.1252 6.3140 6.3140 8.6722 8.6722 9.0289 9.0289 9.3463 9.3463 9.5330 9.5330 9.8729 9.8729 9.9654 9.9654 10.0188 10.0188 10.1367 10.1368 10.2456 10.2456 10.3560 10.3560 10.3735 10.3735 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 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 0.0000 0.0000 the Fermi energy is 7.4440 ev ! total energy = -460.84202304 Ry Harris-Foulkes estimate = -460.84202304 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.55618493 Ry hartree contribution = 76.06998601 Ry xc contribution = -116.29842811 Ry ewald contribution = -299.05739600 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BeP2.save init_run : 16.99s CPU 12.66s WALL ( 1 calls) electrons : 386.88s CPU 274.62s WALL ( 1 calls) Called by init_run: wfcinit : 11.89s CPU 8.55s WALL ( 1 calls) potinit : 1.06s CPU 0.98s WALL ( 1 calls) Called by electrons: c_bands : 256.00s CPU 202.19s WALL ( 11 calls) sum_band : 114.48s CPU 61.11s WALL ( 11 calls) v_of_rho : 1.38s CPU 0.70s WALL ( 11 calls) v_h : 0.10s CPU 0.05s WALL ( 11 calls) v_xc : 1.27s CPU 0.65s WALL ( 11 calls) newd : 14.79s CPU 10.53s WALL ( 11 calls) mix_rho : 0.78s CPU 0.40s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.88s CPU 1.52s WALL ( 230 calls) cegterg : 222.39s CPU 184.88s WALL ( 110 calls) Called by sum_band: sum_band:bec : 7.20s CPU 3.67s WALL ( 110 calls) addusdens : 14.82s CPU 9.87s WALL ( 11 calls) Called by *egterg: h_psi : 163.42s CPU 125.05s WALL ( 515 calls) s_psi : 18.92s CPU 18.87s WALL ( 515 calls) g_psi : 0.36s CPU 0.40s WALL ( 395 calls) cdiaghg : 17.45s CPU 17.73s WALL ( 495 calls) cegterg:over : 10.08s CPU 10.10s WALL ( 395 calls) cegterg:upda : 10.01s CPU 10.21s WALL ( 395 calls) cegterg:last : 3.05s CPU 3.05s WALL ( 110 calls) cdiaghg:chol : 1.06s CPU 1.10s WALL ( 495 calls) cdiaghg:inve : 0.85s CPU 0.86s WALL ( 495 calls) cdiaghg:para : 1.46s CPU 1.52s WALL ( 990 calls) Called by h_psi: h_psi:vloc : 127.38s CPU 89.24s WALL ( 515 calls) h_psi:vnl : 34.93s CPU 34.90s WALL ( 515 calls) add_vuspsi : 17.29s CPU 17.30s WALL ( 515 calls) General routines calbec : 35.12s CPU 26.48s WALL ( 625 calls) fft : 2.96s CPU 1.50s WALL ( 335 calls) ffts : 0.34s CPU 0.18s WALL ( 88 calls) fftw : 154.28s CPU 97.03s WALL ( 201972 calls) interpolate : 1.12s CPU 0.59s WALL ( 88 calls) Parallel routines fft_scatter : 43.91s CPU 32.82s WALL ( 202395 calls) PWSCF : 6m50.98s CPU 4m59.39s WALL This run was terminated on: 0:28:53 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=