Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25:19 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 85 44 12 6173 2280 332 Max 86 45 13 6184 2304 339 Sum 3093 1597 437 222455 82593 12045 bravais-lattice index = 14 lattice parameter (alat) = 9.2238 a.u. unit-cell volume = 1347.6024 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 457.0000 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)= 9.223753 celldm(2)= 1.000000 celldm(3)= 1.717271 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.717271 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.582319 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1941064), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1941064), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1941064), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1941064), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1941064), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1941064), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 222455 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 82593 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 586, 82) NL pseudopotentials 0.73 Mb ( 293, 164) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.05 Mb ( 6180) G-vector shells 0.02 Mb ( 2935) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 586, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.41 Mb ( 164, 2, 82) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 67.95877, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 5.4 total cpu time spent up to now is 13.5 secs total energy = -680.75309050 Ry Harris-Foulkes estimate = -680.79364888 Ry estimated scf accuracy < 0.09304766 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 4.8 total cpu time spent up to now is 18.0 secs total energy = -680.76119812 Ry Harris-Foulkes estimate = -680.77745927 Ry estimated scf accuracy < 0.02664537 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 5.8 total cpu time spent up to now is 23.3 secs total energy = -680.76684546 Ry Harris-Foulkes estimate = -680.77540296 Ry estimated scf accuracy < 0.02063004 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 4.0 total cpu time spent up to now is 27.4 secs total energy = -680.77104883 Ry Harris-Foulkes estimate = -680.77161733 Ry estimated scf accuracy < 0.00147695 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 4.0 total cpu time spent up to now is 31.7 secs total energy = -680.77136269 Ry Harris-Foulkes estimate = -680.77136155 Ry estimated scf accuracy < 0.00001707 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 3.8 total cpu time spent up to now is 36.4 secs total energy = -680.77137135 Ry Harris-Foulkes estimate = -680.77137099 Ry estimated scf accuracy < 0.00000064 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-10, avg # of iterations = 2.4 total cpu time spent up to now is 40.5 secs total energy = -680.77137160 Ry Harris-Foulkes estimate = -680.77137155 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-11, avg # of iterations = 2.9 total cpu time spent up to now is 44.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10311 PWs) bands (ev): -69.8964 -69.8964 -69.8958 -69.8958 -36.8381 -36.8381 -36.8345 -36.8345 -36.5531 -36.5531 -36.5516 -36.5516 -36.5472 -36.5472 -36.5407 -36.5407 -24.9639 -24.9639 -24.9508 -24.9508 -16.9875 -16.9875 -16.9864 -16.9864 -16.9824 -16.9824 -16.9801 -16.9801 -14.0231 -14.0231 -14.0211 -14.0211 -14.0114 -14.0114 -14.0069 -14.0069 -14.0051 -14.0051 -14.0033 -14.0033 -8.6688 -8.6688 -8.6138 -8.6138 -8.4105 -8.4105 -8.4011 -8.4011 -8.3563 -8.3563 -8.3369 -8.3369 -4.3287 -4.3287 -3.6378 -3.6378 2.7372 2.7372 4.1940 4.1940 4.4822 4.4822 4.9190 4.9190 6.0699 6.0699 6.4848 6.4848 6.5403 6.5403 7.1827 7.1827 7.5583 7.5583 9.0827 9.0827 9.8185 9.8185 10.1063 10.1063 10.4003 10.4003 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 0.9963 0.9963 0.8182 0.8182 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 0.1941 ( 10299 PWs) bands (ev): -69.8964 -69.8964 -69.8958 -69.8958 -36.8381 -36.8381 -36.8345 -36.8345 -36.5531 -36.5531 -36.5516 -36.5516 -36.5472 -36.5472 -36.5408 -36.5408 -24.9639 -24.9639 -24.9508 -24.9508 -16.9874 -16.9874 -16.9866 -16.9866 -16.9820 -16.9820 -16.9802 -16.9802 -14.0228 -14.0228 -14.0213 -14.0213 -14.0114 -14.0114 -14.0071 -14.0071 -14.0046 -14.0046 -14.0036 -14.0036 -8.6679 -8.6679 -8.6153 -8.6153 -8.4087 -8.4087 -8.4009 -8.4009 -8.3590 -8.3590 -8.3371 -8.3371 -4.2919 -4.2919 -3.6735 -3.6735 2.8235 2.8235 4.1473 4.1473 4.2496 4.2496 4.9054 4.9054 5.5783 5.5783 6.5557 6.5557 7.2937 7.2937 7.4967 7.4967 7.9287 7.9287 8.4651 8.4651 9.4905 9.4905 10.5220 10.5220 10.6799 10.6800 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 0.5928 0.5928 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 0.2000-0.0000 ( 10337 PWs) bands (ev): -69.8963 -69.8963 -69.8959 -69.8959 -36.8378 -36.8378 -36.8349 -36.8349 -36.5530 -36.5530 -36.5517 -36.5517 -36.5466 -36.5466 -36.5414 -36.5414 -24.9624 -24.9624 -24.9518 -24.9518 -16.9872 -16.9872 -16.9865 -16.9865 -16.9821 -16.9821 -16.9805 -16.9805 -14.0222 -14.0222 -14.0207 -14.0207 -14.0115 -14.0115 -14.0082 -14.0082 -14.0044 -14.0044 -14.0032 -14.0032 -8.6682 -8.6682 -8.6242 -8.6242 -8.4103 -8.4103 -8.4037 -8.4037 -8.3559 -8.3559 -8.3443 -8.3443 -4.2074 -4.2074 -3.6304 -3.6304 2.7513 2.7513 3.4266 3.4266 4.4072 4.4072 4.7206 4.7206 5.5003 5.5003 6.2743 6.2743 7.5022 7.5022 7.6357 7.6357 8.4748 8.4748 9.0607 9.0607 9.5216 9.5216 9.9811 9.9811 10.4340 10.4340 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 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 0.2000 0.1941 ( 10309 PWs) bands (ev): -69.8963 -69.8963 -69.8958 -69.8958 -36.8377 -36.8377 -36.8349 -36.8349 -36.5529 -36.5529 -36.5517 -36.5517 -36.5466 -36.5466 -36.5414 -36.5414 -24.9624 -24.9624 -24.9518 -24.9518 -16.9871 -16.9871 -16.9866 -16.9866 -16.9818 -16.9818 -16.9805 -16.9805 -14.0220 -14.0220 -14.0208 -14.0208 -14.0113 -14.0113 -14.0083 -14.0083 -14.0040 -14.0040 -14.0034 -14.0034 -8.6677 -8.6677 -8.6254 -8.6254 -8.4098 -8.4098 -8.4035 -8.4035 -8.3571 -8.3571 -8.3441 -8.3441 -4.1766 -4.1766 -3.6565 -3.6565 2.7558 2.7558 3.2949 3.2949 4.5241 4.5241 4.6857 4.6857 5.4649 5.4649 6.1735 6.1735 7.6933 7.6933 7.9307 7.9307 8.6049 8.6049 8.9025 8.9025 9.3969 9.3969 10.1756 10.1756 10.3064 10.3064 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 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 0.4000-0.0000 ( 10330 PWs) bands (ev): -69.8962 -69.8962 -69.8960 -69.8960 -36.8369 -36.8369 -36.8358 -36.8358 -36.5526 -36.5526 -36.5521 -36.5521 -36.5450 -36.5450 -36.5431 -36.5431 -24.9586 -24.9586 -24.9546 -24.9546 -16.9867 -16.9867 -16.9864 -16.9864 -16.9815 -16.9815 -16.9809 -16.9809 -14.0207 -14.0207 -14.0201 -14.0201 -14.0112 -14.0112 -14.0100 -14.0100 -14.0034 -14.0034 -14.0029 -14.0029 -8.6632 -8.6632 -8.6465 -8.6465 -8.4126 -8.4126 -8.4050 -8.4050 -8.3588 -8.3588 -8.3509 -8.3509 -3.9267 -3.9267 -3.6935 -3.6935 2.5112 2.5112 2.6570 2.6570 4.3643 4.3643 4.8285 4.8285 5.3497 5.3497 5.8965 5.8965 7.7587 7.7587 8.3190 8.3190 8.8110 8.8110 8.9547 8.9547 9.5508 9.5508 9.6886 9.6886 9.8103 9.8103 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 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 0.4000 0.1941 ( 10324 PWs) bands (ev): -69.8962 -69.8962 -69.8960 -69.8960 -36.8368 -36.8368 -36.8358 -36.8358 -36.5526 -36.5526 -36.5521 -36.5521 -36.5450 -36.5450 -36.5431 -36.5431 -24.9586 -24.9586 -24.9546 -24.9546 -16.9867 -16.9867 -16.9865 -16.9865 -16.9814 -16.9814 -16.9809 -16.9809 -14.0207 -14.0207 -14.0201 -14.0201 -14.0113 -14.0113 -14.0101 -14.0101 -14.0032 -14.0032 -14.0029 -14.0029 -8.6634 -8.6634 -8.6473 -8.6473 -8.4131 -8.4131 -8.4057 -8.4057 -8.3577 -8.3577 -8.3505 -8.3505 -3.9110 -3.9110 -3.6982 -3.6982 2.4231 2.4231 2.5543 2.5543 4.5695 4.5695 4.8495 4.8495 5.5083 5.5083 5.9753 5.9753 7.4796 7.4796 8.0547 8.0547 8.2829 8.2829 8.9564 8.9564 9.7841 9.7841 9.8715 9.8715 10.5938 10.5938 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 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 = 0.2000 0.2000-0.0000 ( 10320 PWs) bands (ev): -69.8963 -69.8963 -69.8959 -69.8959 -36.8375 -36.8375 -36.8351 -36.8351 -36.5529 -36.5529 -36.5519 -36.5519 -36.5460 -36.5460 -36.5419 -36.5419 -24.9611 -24.9611 -24.9525 -24.9525 -16.9869 -16.9869 -16.9863 -16.9863 -16.9819 -16.9819 -16.9805 -16.9805 -14.0216 -14.0216 -14.0201 -14.0201 -14.0113 -14.0113 -14.0089 -14.0089 -14.0039 -14.0039 -14.0030 -14.0030 -8.6670 -8.6670 -8.6319 -8.6319 -8.4168 -8.4168 -8.3983 -8.3983 -8.3639 -8.3639 -8.3444 -8.3444 -4.0996 -4.0996 -3.6184 -3.6184 2.7362 2.7362 3.3379 3.3379 3.8767 3.8767 4.5152 4.5152 5.1995 5.1995 5.9739 5.9739 8.0120 8.0120 8.6170 8.6170 8.6454 8.6454 9.1456 9.1456 9.3145 9.3145 9.4805 9.4805 10.3668 10.3668 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 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 = 0.2000 0.2000 0.1941 ( 10310 PWs) bands (ev): -69.8963 -69.8963 -69.8959 -69.8959 -36.8375 -36.8375 -36.8351 -36.8351 -36.5529 -36.5529 -36.5519 -36.5519 -36.5460 -36.5460 -36.5419 -36.5419 -24.9611 -24.9611 -24.9525 -24.9525 -16.9869 -16.9869 -16.9863 -16.9863 -16.9817 -16.9817 -16.9807 -16.9807 -14.0214 -14.0214 -14.0202 -14.0202 -14.0112 -14.0112 -14.0090 -14.0090 -14.0036 -14.0036 -14.0032 -14.0032 -8.6667 -8.6667 -8.6329 -8.6329 -8.4171 -8.4171 -8.3981 -8.3981 -8.3638 -8.3638 -8.3445 -8.3445 -4.0733 -4.0733 -3.6380 -3.6380 2.7126 2.7126 3.2459 3.2459 3.7697 3.7697 4.6770 4.6770 5.3367 5.3367 5.8670 5.8670 8.0080 8.0080 8.7703 8.7703 8.9742 8.9742 9.2319 9.2319 9.4493 9.4493 9.5236 9.5236 10.1497 10.1497 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 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 = 0.2000 0.4000-0.0000 ( 10308 PWs) bands (ev): -69.8961 -69.8961 -69.8960 -69.8960 -36.8368 -36.8368 -36.8359 -36.8359 -36.5527 -36.5527 -36.5523 -36.5523 -36.5446 -36.5446 -36.5430 -36.5430 -24.9580 -24.9580 -24.9547 -24.9547 -16.9863 -16.9863 -16.9862 -16.9862 -16.9813 -16.9813 -16.9809 -16.9809 -14.0203 -14.0203 -14.0196 -14.0196 -14.0108 -14.0108 -14.0102 -14.0102 -14.0030 -14.0030 -14.0027 -14.0027 -8.6622 -8.6622 -8.6490 -8.6490 -8.4227 -8.4227 -8.3909 -8.3909 -8.3760 -8.3760 -8.3463 -8.3463 -3.8542 -3.8542 -3.6602 -3.6602 2.5083 2.5083 2.6951 2.6951 4.0220 4.0220 4.6034 4.6034 4.9153 4.9153 5.4887 5.4887 7.9186 7.9186 8.3454 8.3454 8.8947 8.8947 9.1451 9.1451 9.4337 9.4337 10.0573 10.0573 10.6718 10.6718 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 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 = 0.2000 0.4000 0.1941 ( 10314 PWs) bands (ev): -69.8961 -69.8961 -69.8960 -69.8960 -36.8368 -36.8368 -36.8359 -36.8359 -36.5527 -36.5527 -36.5523 -36.5523 -36.5446 -36.5446 -36.5430 -36.5430 -24.9580 -24.9580 -24.9547 -24.9547 -16.9864 -16.9864 -16.9861 -16.9861 -16.9813 -16.9813 -16.9810 -16.9810 -14.0203 -14.0203 -14.0196 -14.0196 -14.0109 -14.0109 -14.0102 -14.0102 -14.0030 -14.0030 -14.0028 -14.0028 -8.6623 -8.6623 -8.6495 -8.6495 -8.4232 -8.4232 -8.3916 -8.3916 -8.3752 -8.3752 -8.3460 -8.3460 -3.8401 -3.8401 -3.6635 -3.6635 2.4462 2.4462 2.6243 2.6243 3.9718 3.9718 4.6501 4.6501 5.0454 5.0454 5.5801 5.5801 7.8790 7.8790 8.4054 8.4054 9.0126 9.0126 9.2965 9.2965 9.4769 9.4769 9.7766 9.7766 10.3261 10.3261 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 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 = 0.4000 0.4000-0.0000 ( 10302 PWs) bands (ev): -69.8961 -69.8961 -69.8961 -69.8961 -36.8365 -36.8365 -36.8361 -36.8361 -36.5529 -36.5529 -36.5527 -36.5527 -36.5438 -36.5438 -36.5432 -36.5432 -24.9565 -24.9565 -24.9553 -24.9553 -16.9860 -16.9860 -16.9858 -16.9858 -16.9812 -16.9812 -16.9810 -16.9810 -14.0197 -14.0197 -14.0193 -14.0193 -14.0104 -14.0104 -14.0101 -14.0101 -14.0025 -14.0025 -14.0025 -14.0025 -8.6605 -8.6605 -8.6554 -8.6554 -8.4229 -8.4229 -8.3979 -8.3979 -8.3749 -8.3749 -8.3519 -8.3519 -3.7052 -3.7052 -3.6274 -3.6274 2.3849 2.3849 2.5216 2.5216 3.8266 3.8266 4.3993 4.3993 4.6768 4.6768 5.1396 5.1396 7.4957 7.4957 8.0794 8.0794 8.2388 8.2388 8.6639 8.6639 10.8404 10.8404 11.0856 11.0856 11.3162 11.3162 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 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 = 0.4000 0.4000 0.1941 ( 10302 PWs) bands (ev): -69.8961 -69.8961 -69.8961 -69.8961 -36.8365 -36.8365 -36.8361 -36.8361 -36.5529 -36.5529 -36.5527 -36.5527 -36.5438 -36.5438 -36.5432 -36.5432 -24.9565 -24.9565 -24.9553 -24.9553 -16.9859 -16.9859 -16.9857 -16.9857 -16.9813 -16.9813 -16.9811 -16.9811 -14.0197 -14.0197 -14.0193 -14.0193 -14.0103 -14.0103 -14.0101 -14.0101 -14.0026 -14.0026 -14.0026 -14.0026 -8.6605 -8.6605 -8.6555 -8.6555 -8.4232 -8.4232 -8.3974 -8.3974 -8.3756 -8.3756 -8.3519 -8.3519 -3.6963 -3.6963 -3.6257 -3.6257 2.3610 2.3610 2.5138 2.5138 3.7203 3.7203 4.4053 4.4053 4.5987 4.5987 5.1230 5.1230 7.9785 7.9785 8.5210 8.5210 8.6876 8.6876 9.0616 9.0616 9.5372 9.5372 10.0969 10.0969 10.9139 10.9139 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 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 6.5608 ev ! total energy = -680.77137162 Ry Harris-Foulkes estimate = -680.77137162 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -467.13743656 Ry hartree contribution = 248.26589825 Ry xc contribution = -122.31849310 Ry ewald contribution = -339.58129087 Ry smearing contrib. (-TS) = -0.00004934 Ry convergence has been achieved in 8 iterations Writing output data file KMgBi.save init_run : 1.64s CPU 1.84s WALL ( 1 calls) electrons : 38.08s CPU 40.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.05s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 31.08s CPU 31.38s WALL ( 9 calls) sum_band : 5.49s CPU 6.41s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 1.47s CPU 2.47s WALL ( 9 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.11s WALL ( 228 calls) cegterg : 29.65s CPU 29.93s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.53s WALL ( 108 calls) addusdens : 1.15s CPU 2.02s WALL ( 9 calls) Called by *egterg: h_psi : 18.63s CPU 18.80s WALL ( 595 calls) s_psi : 1.14s CPU 1.09s WALL ( 595 calls) g_psi : 0.05s CPU 0.05s WALL ( 475 calls) cdiaghg : 6.52s CPU 6.60s WALL ( 571 calls) cegterg:over : 1.38s CPU 1.40s WALL ( 475 calls) cegterg:upda : 1.23s CPU 1.26s WALL ( 475 calls) cegterg:last : 0.40s CPU 0.41s WALL ( 108 calls) cdiaghg:chol : 0.37s CPU 0.39s WALL ( 571 calls) cdiaghg:inve : 0.29s CPU 0.27s WALL ( 571 calls) cdiaghg:para : 0.48s CPU 0.48s WALL ( 1142 calls) Called by h_psi: h_psi:vloc : 16.17s CPU 16.33s WALL ( 595 calls) h_psi:vnl : 2.36s CPU 2.38s WALL ( 595 calls) add_vuspsi : 1.17s CPU 1.21s WALL ( 595 calls) General routines calbec : 1.59s CPU 1.58s WALL ( 703 calls) fft : 0.20s CPU 0.21s WALL ( 273 calls) ffts : 0.04s CPU 0.02s WALL ( 72 calls) fftw : 17.81s CPU 18.06s WALL ( 113880 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 6.13s CPU 6.29s WALL ( 114225 calls) PWSCF : 43.43s CPU 46.82s WALL This run was terminated on: 14:26: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=