Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:58:43 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 32 23 6 1688 1045 162 Max 33 24 7 1697 1070 175 Sum 1153 853 241 60815 38047 6085 bravais-lattice index = 14 lattice parameter (alat) = 7.2906 a.u. unit-cell volume = 794.6069 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 7.290563 celldm(2)= 1.000000 celldm(3)= 2.050544 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 2.050544 ) 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 0.487675 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 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= 20 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 0.1625585), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1625585), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1625585), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1625585), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1625585), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1625585), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1625585), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1625585), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1625585), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1625585), wk = 0.0185185 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 = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 60815 G-vectors FFT dimensions: ( 40, 40, 80) Smooth grid: 38047 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 278, 44) NL pseudopotentials 0.21 Mb ( 139, 100) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1692) G-vector shells 0.01 Mb ( 843) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 278, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 100, 2, 44) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99022, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 27.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 3.3 total cpu time spent up to now is 7.5 secs total energy = -212.60523879 Ry Harris-Foulkes estimate = -212.78632698 Ry estimated scf accuracy < 0.29786030 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 4.8 total cpu time spent up to now is 9.7 secs total energy = -212.65851866 Ry Harris-Foulkes estimate = -212.76152039 Ry estimated scf accuracy < 0.17957615 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 3.9 total cpu time spent up to now is 11.6 secs total energy = -212.70602083 Ry Harris-Foulkes estimate = -212.71565394 Ry estimated scf accuracy < 0.02032723 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-05, avg # of iterations = 6.2 total cpu time spent up to now is 13.7 secs total energy = -212.71280349 Ry Harris-Foulkes estimate = -212.71279147 Ry estimated scf accuracy < 0.00050333 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.40E-06, avg # of iterations = 10.1 total cpu time spent up to now is 16.9 secs total energy = -212.71318652 Ry Harris-Foulkes estimate = -212.71319968 Ry estimated scf accuracy < 0.00006625 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.84E-07, avg # of iterations = 5.3 total cpu time spent up to now is 19.2 secs total energy = -212.71320392 Ry Harris-Foulkes estimate = -212.71320793 Ry estimated scf accuracy < 0.00000951 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.3 total cpu time spent up to now is 20.7 secs total energy = -212.71320449 Ry Harris-Foulkes estimate = -212.71320511 Ry estimated scf accuracy < 0.00000100 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 4.4 total cpu time spent up to now is 23.1 secs total energy = -212.71320557 Ry Harris-Foulkes estimate = -212.71320586 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 1.1 total cpu time spent up to now is 24.3 secs total energy = -212.71320554 Ry Harris-Foulkes estimate = -212.71320561 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 4.1 total cpu time spent up to now is 26.6 secs total energy = -212.71320563 Ry Harris-Foulkes estimate = -212.71320570 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 1.4 total cpu time spent up to now is 27.9 secs total energy = -212.71320564 Ry Harris-Foulkes estimate = -212.71320564 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 4.1 total cpu time spent up to now is 30.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4781 PWs) bands (ev): -34.7733 -34.7733 -34.7329 -34.7329 -16.0826 -16.0826 -15.9541 -15.9541 -15.7301 -15.7301 -15.6432 -15.6432 -15.5937 -15.5937 -15.5410 -15.5410 -9.2335 -9.2335 -8.8982 -8.8982 0.1359 0.1359 2.8637 2.8637 3.0125 3.0125 3.1594 3.1594 3.3888 3.3888 3.5241 3.5241 3.6577 3.6577 3.9439 3.9439 8.5559 8.5559 8.6110 8.6110 9.2758 9.2758 9.2919 9.2919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1626 ( 4754 PWs) bands (ev): -34.7733 -34.7733 -34.7329 -34.7329 -16.0822 -16.0822 -15.9545 -15.9545 -15.7296 -15.7296 -15.6431 -15.6431 -15.5943 -15.5943 -15.5410 -15.5410 -9.2108 -9.2108 -8.9220 -8.9220 0.2699 0.2699 2.0072 2.0072 3.1609 3.1609 3.2044 3.2044 3.5057 3.5057 3.5482 3.5482 3.9662 3.9662 4.2466 4.2466 8.5230 8.5230 8.5498 8.5498 9.2713 9.2713 9.2870 9.2870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 4741 PWs) bands (ev): -34.7690 -34.7690 -34.7339 -34.7339 -16.0820 -16.0820 -15.9752 -15.9752 -15.7257 -15.7257 -15.6597 -15.6597 -15.5942 -15.5942 -15.5557 -15.5557 -9.1610 -9.1610 -8.8687 -8.8687 0.3494 0.3494 2.4400 2.4400 2.6295 2.6295 3.0016 3.0016 3.3737 3.3737 3.5418 3.5418 3.7488 3.7488 3.9523 3.9523 8.5105 8.5105 8.8448 8.8448 9.1103 9.1103 9.1461 9.1461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1626 ( 4734 PWs) bands (ev): -34.7690 -34.7690 -34.7339 -34.7339 -16.0817 -16.0817 -15.9755 -15.9755 -15.7253 -15.7253 -15.6598 -15.6598 -15.5945 -15.5945 -15.5557 -15.5557 -9.1433 -9.1433 -8.8867 -8.8867 0.4206 0.4206 2.0506 2.0506 2.7118 2.7118 3.0949 3.0949 3.3596 3.3596 3.4559 3.4559 3.8085 3.8085 4.2212 4.2212 8.6761 8.6761 8.8955 8.8955 8.9973 8.9973 9.1149 9.1149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4732 PWs) bands (ev): -34.7582 -34.7582 -34.7379 -34.7379 -16.0810 -16.0810 -16.0248 -16.0248 -15.7199 -15.7199 -15.6832 -15.6832 -15.6040 -15.6040 -15.5741 -15.5741 -8.9962 -8.9962 -8.8248 -8.8248 0.8768 0.8768 1.6511 1.6511 1.9456 1.9456 2.6558 2.6558 3.4863 3.4863 3.6009 3.6009 3.8178 3.8178 3.9661 3.9661 8.5434 8.5434 8.9551 8.9551 8.9844 8.9844 9.4501 9.4501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1626 ( 4744 PWs) bands (ev): -34.7582 -34.7582 -34.7380 -34.7380 -16.0810 -16.0810 -16.0251 -16.0251 -15.7197 -15.7197 -15.6835 -15.6835 -15.6038 -15.6038 -15.5740 -15.5740 -8.9881 -8.9881 -8.8319 -8.8319 0.7280 0.7280 1.6808 1.6808 2.1983 2.1983 2.9702 2.9702 3.0970 3.0970 3.5434 3.5434 3.6928 3.6928 3.9754 3.9754 8.8294 8.8294 9.0302 9.0302 9.1691 9.1691 9.5900 9.5901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4756 PWs) bands (ev): -34.7464 -34.7464 -34.7464 -34.7464 -16.0670 -16.0670 -16.0670 -16.0670 -15.7069 -15.7069 -15.7069 -15.7069 -15.5929 -15.5929 -15.5929 -15.5929 -8.8570 -8.8570 -8.8570 -8.8570 1.2328 1.2328 1.2328 1.2328 2.0437 2.0437 2.0437 2.0437 3.5852 3.5852 3.5852 3.5852 3.9128 3.9128 3.9128 3.9128 8.8025 8.8025 8.8025 8.8025 9.2509 9.2509 9.2509 9.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1626 ( 4736 PWs) bands (ev): -34.7464 -34.7464 -34.7464 -34.7464 -16.0671 -16.0671 -16.0671 -16.0671 -15.7069 -15.7069 -15.7069 -15.7069 -15.5926 -15.5926 -15.5926 -15.5926 -8.8563 -8.8563 -8.8563 -8.8563 1.0511 1.0511 1.0511 1.0511 2.5105 2.5105 2.5105 2.5105 3.3966 3.3966 3.3966 3.3966 3.7205 3.7205 3.7205 3.7205 9.1159 9.1159 9.1159 9.1159 9.3197 9.3197 9.3197 9.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4729 PWs) bands (ev): -34.7650 -34.7650 -34.7346 -34.7346 -16.0811 -16.0811 -15.9905 -15.9905 -15.7270 -15.7270 -15.6706 -15.6706 -15.6011 -15.6011 -15.5674 -15.5674 -9.0965 -9.0965 -8.8409 -8.8409 0.5618 0.5618 2.4417 2.4417 2.5098 2.5098 2.6840 2.6840 3.2829 3.2829 3.3265 3.3265 3.5337 3.5337 3.9853 3.9853 8.6017 8.6017 8.9130 8.9130 9.2656 9.2656 9.3359 9.3359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1626 ( 4739 PWs) bands (ev): -34.7649 -34.7649 -34.7346 -34.7346 -16.0810 -16.0810 -15.9908 -15.9908 -15.7268 -15.7268 -15.6708 -15.6708 -15.6011 -15.6011 -15.5674 -15.5674 -9.0821 -9.0821 -8.8552 -8.8552 0.5943 0.5943 2.1038 2.1038 2.6718 2.6718 2.9276 2.9276 2.9892 2.9892 3.3432 3.3432 3.6199 3.6199 4.1036 4.1036 8.6952 8.6952 9.0627 9.0627 9.2185 9.2185 9.4748 9.4748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4736 PWs) bands (ev): -34.7552 -34.7552 -34.7377 -34.7377 -16.0803 -16.0803 -16.0298 -16.0298 -15.7344 -15.7344 -15.6779 -15.6779 -15.6238 -15.6238 -15.5803 -15.5803 -8.9495 -8.9495 -8.7989 -8.7989 1.0854 1.0854 1.7903 1.7903 1.9948 1.9948 2.6546 2.6546 3.0777 3.0777 3.2177 3.2177 3.5674 3.5674 3.8483 3.8483 8.6985 8.6985 8.8958 8.8958 9.0445 9.0445 9.8135 9.8143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1626 ( 4743 PWs) bands (ev): -34.7552 -34.7552 -34.7377 -34.7377 -16.0803 -16.0803 -16.0300 -16.0300 -15.7344 -15.7344 -15.6780 -15.6780 -15.6236 -15.6236 -15.5803 -15.5803 -8.9422 -8.9422 -8.8053 -8.8053 0.9504 0.9504 1.7902 1.7902 2.2240 2.2240 2.8247 2.8247 2.9112 2.9112 3.2551 3.2551 3.4259 3.4259 3.7997 3.7997 8.7349 8.7349 9.2259 9.2259 9.3004 9.3004 9.6955 9.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4736 PWs) bands (ev): -34.7448 -34.7448 -34.7448 -34.7448 -16.0745 -16.0745 -16.0595 -16.0595 -15.7373 -15.7373 -15.6827 -15.6827 -15.6278 -15.6278 -15.5884 -15.5884 -8.8258 -8.8258 -8.8257 -8.8257 1.4028 1.4028 1.4055 1.4055 2.1159 2.1159 2.1315 2.1315 3.1680 3.1680 3.1868 3.1868 3.6890 3.6890 3.6919 3.6919 8.7680 8.7680 8.7746 8.7746 9.4317 9.4317 9.4563 9.4563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1626 ( 4746 PWs) bands (ev): -34.7448 -34.7448 -34.7448 -34.7448 -16.0746 -16.0746 -16.0597 -16.0597 -15.7374 -15.7374 -15.6827 -15.6827 -15.6277 -15.6277 -15.5882 -15.5882 -8.8252 -8.8252 -8.8251 -8.8251 1.2380 1.2380 1.2455 1.2455 2.4786 2.4786 2.4857 2.4857 3.1336 3.1336 3.1727 3.1727 3.4508 3.4508 3.4937 3.4937 8.9839 8.9839 8.9994 8.9994 9.4291 9.4291 9.4458 9.4458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4756 PWs) bands (ev): -34.7482 -34.7482 -34.7381 -34.7381 -16.0810 -16.0810 -16.0482 -16.0482 -15.7512 -15.7512 -15.6744 -15.6744 -15.6550 -15.6550 -15.5948 -15.5948 -8.8446 -8.8446 -8.7549 -8.7549 1.5567 1.5567 1.8833 1.8833 2.0504 2.0504 2.3442 2.3442 2.6824 2.6824 2.9255 2.9255 3.1669 3.1669 3.5374 3.5374 8.5144 8.5144 8.6524 8.6524 9.5815 9.5815 10.3168 10.3171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1626 ( 4748 PWs) bands (ev): -34.7482 -34.7482 -34.7381 -34.7381 -16.0810 -16.0810 -16.0483 -16.0483 -15.7513 -15.7513 -15.6743 -15.6743 -15.6551 -15.6551 -15.5948 -15.5948 -8.8397 -8.8397 -8.7586 -8.7586 1.4668 1.4668 1.8604 1.8604 2.0363 2.0363 2.4400 2.4400 2.6737 2.6737 3.0484 3.0484 3.1391 3.1391 3.4810 3.4810 8.5468 8.5468 9.0143 9.0143 9.7185 9.7185 10.2445 10.3027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4754 PWs) bands (ev): -34.7415 -34.7415 -34.7415 -34.7415 -16.0801 -16.0801 -16.0643 -16.0643 -15.7520 -15.7520 -15.6899 -15.6899 -15.6512 -15.6512 -15.6053 -15.6053 -8.7616 -8.7616 -8.7615 -8.7615 1.6679 1.6679 1.6827 1.6827 2.3485 2.3485 2.3578 2.3578 2.5824 2.5824 2.5980 2.5980 3.2546 3.2546 3.2670 3.2670 8.3814 8.3814 8.3920 8.3920 10.1376 10.1376 10.1677 10.1677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1626 ( 4756 PWs) bands (ev): -34.7415 -34.7415 -34.7415 -34.7415 -16.0802 -16.0802 -16.0643 -16.0643 -15.7521 -15.7521 -15.6898 -15.6898 -15.6514 -15.6514 -15.6052 -15.6052 -8.7609 -8.7609 -8.7608 -8.7608 1.6234 1.6234 1.6533 1.6533 2.2288 2.2288 2.2832 2.2832 2.7663 2.7663 2.8316 2.8316 3.1555 3.1555 3.1997 3.1997 8.6578 8.6578 8.6730 8.6730 9.9671 9.9671 9.9853 9.9853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4776 PWs) bands (ev): -34.7399 -34.7399 -34.7399 -34.7399 -16.0778 -16.0778 -16.0778 -16.0778 -15.7317 -15.7317 -15.7317 -15.7317 -15.6299 -15.6299 -15.6299 -15.6299 -8.7284 -8.7284 -8.7284 -8.7284 1.6748 1.6748 1.6748 1.6748 2.4018 2.4018 2.4018 2.4018 2.7444 2.7444 2.7444 2.7444 2.8941 2.8941 2.8941 2.8941 8.0712 8.0712 8.0712 8.0712 10.7782 10.7782 10.7782 10.7783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1626 ( 4756 PWs) bands (ev): -34.7399 -34.7399 -34.7399 -34.7399 -16.0777 -16.0777 -16.0777 -16.0777 -15.7317 -15.7317 -15.7317 -15.7317 -15.6299 -15.6299 -15.6299 -15.6299 -8.7278 -8.7278 -8.7278 -8.7278 1.7029 1.7029 1.7029 1.7029 2.2675 2.2675 2.2675 2.2675 2.7859 2.7859 2.7859 2.7859 2.9349 2.9349 2.9349 2.9349 8.5026 8.5026 8.5026 8.5026 10.3066 10.3066 10.3066 10.3066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1047 ev ! total energy = -212.71320565 Ry Harris-Foulkes estimate = -212.71320566 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.63382297 Ry hartree contribution = 48.12520616 Ry xc contribution = -43.30482146 Ry ewald contribution = -141.89976738 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CaHBr.save init_run : 0.90s CPU 1.25s WALL ( 1 calls) electrons : 25.57s CPU 27.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.67s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 22.04s CPU 23.57s WALL ( 13 calls) sum_band : 2.93s CPU 3.01s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.54s CPU 0.55s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.06s WALL ( 540 calls) cegterg : 21.19s CPU 21.54s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.58s WALL ( 260 calls) addusdens : 0.35s CPU 0.36s WALL ( 13 calls) Called by *egterg: h_psi : 11.46s CPU 11.71s WALL ( 1484 calls) s_psi : 0.66s CPU 0.58s WALL ( 1484 calls) g_psi : 0.02s CPU 0.04s WALL ( 1204 calls) cdiaghg : 7.15s CPU 7.27s WALL ( 1444 calls) cegterg:over : 0.75s CPU 0.76s WALL ( 1204 calls) cegterg:upda : 0.77s CPU 0.77s WALL ( 1204 calls) cegterg:last : 0.23s CPU 0.24s WALL ( 279 calls) cdiaghg:chol : 0.38s CPU 0.42s WALL ( 1444 calls) cdiaghg:inve : 0.26s CPU 0.23s WALL ( 1444 calls) cdiaghg:para : 0.37s CPU 0.43s WALL ( 2888 calls) Called by h_psi: h_psi:vloc : 10.03s CPU 10.18s WALL ( 1484 calls) h_psi:vnl : 1.40s CPU 1.48s WALL ( 1484 calls) add_vuspsi : 0.66s CPU 0.72s WALL ( 1484 calls) General routines calbec : 0.99s CPU 0.95s WALL ( 1744 calls) fft : 0.10s CPU 0.09s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 10.88s CPU 11.10s WALL ( 162176 calls) interpolate : 0.04s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 4.54s CPU 4.70s WALL ( 162677 calls) PWSCF : 28.53s CPU 33.49s WALL This run was terminated on: 15:59:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=