Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:16:33 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 26 7 2097 1550 229 Max 33 27 8 2108 1570 236 Sum 2285 1877 517 151215 112391 16715 bravais-lattice index = 14 lattice parameter (alat) = 10.8321 a.u. unit-cell volume = 2351.3556 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 10.832098 celldm(2)= 1.000000 celldm(3)= 1.850038 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 1.850038 ) 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 0.540530 ) PseudoPot. # 1 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. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Br 7.00 79.90400 Br( 1.00) Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9250188 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9250188 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9250188 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9250188 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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] 2s_d -2s_d 5 -5 6 -6 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1801765), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1801765), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1801765), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1801765), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1801765), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1801765), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 151215 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 112391 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 392, 100) NL pseudopotentials 0.74 Mb ( 196, 248) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2098) G-vector shells 0.01 Mb ( 1025) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.39 Mb ( 392, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.99482, renormalised to 84.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 3.3 total cpu time spent up to now is 45.2 secs total energy = -494.84849350 Ry Harris-Foulkes estimate = -494.95277120 Ry estimated scf accuracy < 0.19937483 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 3.8 total cpu time spent up to now is 68.6 secs total energy = -494.76685146 Ry Harris-Foulkes estimate = -494.99705971 Ry estimated scf accuracy < 0.58344907 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 3.1 total cpu time spent up to now is 87.6 secs total energy = -494.90384603 Ry Harris-Foulkes estimate = -494.92799966 Ry estimated scf accuracy < 0.07832818 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 102.6 secs total energy = -494.91225772 Ry Harris-Foulkes estimate = -494.91304600 Ry estimated scf accuracy < 0.00307445 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 5.4 total cpu time spent up to now is 124.1 secs total energy = -494.91287521 Ry Harris-Foulkes estimate = -494.91295517 Ry estimated scf accuracy < 0.00015844 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 145.5 secs total energy = -494.91291557 Ry Harris-Foulkes estimate = -494.91291944 Ry estimated scf accuracy < 0.00001030 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 162.6 secs total energy = -494.91291796 Ry Harris-Foulkes estimate = -494.91291794 Ry estimated scf accuracy < 0.00000060 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 2.1 total cpu time spent up to now is 181.2 secs total energy = -494.91291804 Ry Harris-Foulkes estimate = -494.91291810 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 2.1 total cpu time spent up to now is 197.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14013 PWs) bands (ev): -12.3805 -12.3805 -12.1404 -12.1404 -11.8813 -11.8813 -11.6841 -11.6841 -11.6835 -11.6835 -11.6655 -11.6655 -11.6646 -11.6646 -11.6052 -11.6052 -3.1151 -3.1151 -3.0327 -3.0327 -1.3838 -1.3838 -1.2155 -1.2155 -1.2130 -1.2130 -1.1038 -1.1038 -1.0803 -1.0803 -0.7590 -0.7590 -0.6567 -0.6567 -0.5472 -0.5472 -0.3712 -0.3712 -0.1934 -0.1934 0.0070 0.0070 0.1074 0.1074 0.2084 0.2084 0.2430 0.2430 0.3038 0.3038 0.6069 0.6069 0.6279 0.6279 0.9532 0.9532 0.9561 0.9561 1.0844 1.0844 1.1507 1.1507 1.2227 1.2227 2.4507 2.4507 2.5677 2.5677 2.5971 2.5971 2.6169 2.6169 2.9099 2.9099 2.9630 2.9630 3.0105 3.0105 3.0893 3.0893 3.0911 3.0911 3.1224 3.1224 5.4852 5.4852 7.0244 7.0244 7.0606 7.0606 7.0669 7.0669 7.0835 7.0835 7.3943 7.3943 7.6958 7.6958 8.4455 8.4455 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 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 0.1802 ( 14001 PWs) bands (ev): -12.3390 -12.3390 -12.2299 -12.2299 -11.7829 -11.7829 -11.6835 -11.6835 -11.6832 -11.6832 -11.6657 -11.6657 -11.6653 -11.6653 -11.6558 -11.6558 -3.0940 -3.0940 -3.0528 -3.0528 -1.3855 -1.3855 -1.2927 -1.2927 -1.1850 -1.1850 -1.1577 -1.1577 -0.9397 -0.9397 -0.7310 -0.7310 -0.6859 -0.6859 -0.6494 -0.6494 -0.2928 -0.2928 -0.1493 -0.1493 -0.0357 -0.0357 0.0556 0.0556 0.1795 0.1795 0.2210 0.2210 0.5043 0.5043 0.6139 0.6139 0.6743 0.6743 0.9664 0.9664 0.9816 0.9816 1.0273 1.0273 1.0707 1.0707 1.1073 1.1073 2.4849 2.4849 2.5409 2.5409 2.6072 2.6072 2.6200 2.6200 2.9339 2.9339 2.9905 2.9905 3.0236 3.0236 3.0356 3.0356 3.0531 3.0531 3.0781 3.0781 5.9235 5.9235 6.7562 6.7562 7.2699 7.2699 7.3422 7.3422 7.3586 7.3586 7.4824 7.4824 7.5316 7.5316 7.8297 7.8297 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 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 0.2500-0.0000 ( 14036 PWs) bands (ev): -12.3099 -12.3098 -12.1185 -12.1182 -11.8507 -11.8505 -11.7455 -11.7453 -11.7126 -11.7120 -11.7012 -11.7009 -11.6650 -11.6642 -11.6146 -11.6138 -3.0657 -3.0610 -2.9882 -2.9830 -1.6168 -1.6072 -1.3949 -1.3778 -1.1819 -1.1385 -1.1327 -1.0555 -0.9744 -0.8766 -0.8211 -0.7913 -0.7310 -0.7286 -0.5195 -0.4433 -0.3318 -0.2973 -0.1151 -0.0793 -0.0339 -0.0310 0.0393 0.0862 0.1084 0.1539 0.1797 0.1811 0.3374 0.4637 0.4656 0.5025 0.5921 0.6900 0.8643 0.9048 0.9404 0.9858 1.0266 1.0713 1.1405 1.1666 1.1687 1.1752 2.4745 2.4815 2.5415 2.5883 2.6221 2.6259 2.6369 2.6793 2.8923 2.8975 2.9454 2.9751 2.9786 3.0036 3.0217 3.0409 3.0580 3.0646 3.0975 3.1123 6.1839 6.1946 7.1855 7.1999 7.2469 7.2635 7.2965 7.3013 7.5713 7.5772 7.7168 7.7492 8.0011 8.0388 8.5474 8.5557 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 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 0.2500 0.1802 ( 14042 PWs) bands (ev): -12.2748 -12.2747 -12.1854 -12.1852 -11.7907 -11.7905 -11.7433 -11.7428 -11.7192 -11.7189 -11.6881 -11.6873 -11.6668 -11.6660 -11.6498 -11.6491 -3.0507 -3.0501 -3.0037 -3.0026 -1.6047 -1.5969 -1.3649 -1.3452 -1.2365 -1.2251 -1.0775 -1.0021 -0.9929 -0.9387 -0.7826 -0.7570 -0.7223 -0.6676 -0.5629 -0.5190 -0.3189 -0.2621 -0.1387 -0.0782 -0.0503 -0.0225 0.0282 0.0655 0.1090 0.1405 0.1954 0.2372 0.3669 0.3713 0.4573 0.5488 0.6117 0.6875 0.7834 0.8541 0.9476 1.0195 1.0507 1.0897 1.1367 1.1401 1.1726 1.1960 2.4811 2.5075 2.5372 2.5684 2.6176 2.6287 2.6509 2.6758 2.8672 2.8987 2.9256 2.9330 2.9717 2.9905 3.0055 3.0317 3.1010 3.1146 3.1261 3.1328 6.3894 6.3946 6.8886 6.9077 7.2763 7.3010 7.5601 7.5662 7.6981 7.7215 7.8055 7.8181 7.9992 8.0159 8.2238 8.2304 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 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 = 0.0000-0.5000 0.0000 ( 14040 PWs) bands (ev): -12.1625 -12.1625 -12.1583 -12.1583 -11.8016 -11.8016 -11.7926 -11.7926 -11.7796 -11.7796 -11.7554 -11.7554 -11.6443 -11.6443 -11.6332 -11.6332 -3.0052 -3.0052 -2.9445 -2.9445 -1.7944 -1.7944 -1.4012 -1.4012 -1.1592 -1.1592 -1.1302 -1.1302 -0.8564 -0.8564 -0.7893 -0.7893 -0.6856 -0.6856 -0.5131 -0.5131 -0.3464 -0.3464 -0.1564 -0.1564 -0.1431 -0.1431 0.0544 0.0544 0.1578 0.1578 0.2548 0.2548 0.3541 0.3541 0.4436 0.4436 0.5342 0.5342 0.7068 0.7068 1.0335 1.0335 1.0860 1.0860 1.1944 1.1944 1.2061 1.2061 2.4927 2.4927 2.5639 2.5639 2.6402 2.6402 2.7006 2.7006 2.8777 2.8777 2.9172 2.9172 2.9819 2.9819 3.0250 3.0250 3.0669 3.0669 3.1145 3.1145 7.0578 7.0578 7.1608 7.1608 7.4439 7.4439 7.6573 7.6573 7.9693 7.9693 8.2531 8.2531 8.4637 8.4637 8.5663 8.5663 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 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 = 0.0000-0.5000 0.1802 ( 14058 PWs) bands (ev): -12.1597 -12.1597 -12.1557 -12.1557 -11.8373 -11.8372 -11.8349 -11.8345 -11.7216 -11.7215 -11.7056 -11.7048 -11.6605 -11.6605 -11.6531 -11.6526 -3.0108 -3.0104 -2.9436 -2.9436 -1.7340 -1.7285 -1.4405 -1.4392 -1.2022 -1.2008 -1.1353 -1.1234 -0.9788 -0.9706 -0.7684 -0.7272 -0.5941 -0.5316 -0.4862 -0.4465 -0.4096 -0.3550 -0.2864 -0.2663 -0.0115 0.0032 0.0480 0.1007 0.1274 0.1550 0.2192 0.2335 0.2368 0.3100 0.4174 0.4249 0.5511 0.6223 0.7758 0.7999 0.9955 1.0205 1.0473 1.0786 1.1769 1.1831 1.2064 1.2140 2.4694 2.5021 2.5586 2.5872 2.6382 2.6683 2.6716 2.7072 2.8789 2.8946 2.9109 2.9152 2.9690 2.9861 3.0145 3.0271 3.0553 3.0612 3.1060 3.1219 6.9138 6.9189 7.2256 7.2275 7.5996 7.6453 7.8295 7.8338 7.9480 7.9958 8.2913 8.2950 8.5324 8.5478 8.6350 8.6376 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 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 = 0.2500 0.2500-0.0000 ( 14055 PWs) bands (ev): -12.2466 -12.2465 -12.0957 -12.0954 -11.8308 -11.8306 -11.7430 -11.7426 -11.7313 -11.7309 -11.7295 -11.7292 -11.7087 -11.7084 -11.6365 -11.6357 -3.0670 -3.0579 -2.9992 -2.9965 -1.8843 -1.8733 -1.4168 -1.4067 -1.1781 -1.1622 -1.1172 -1.0945 -0.9955 -0.9653 -0.9389 -0.8934 -0.7601 -0.7369 -0.3914 -0.2877 -0.2525 -0.2343 -0.1789 -0.0823 -0.0498 0.0023 0.0411 0.1125 0.1851 0.2229 0.2508 0.2702 0.3210 0.4080 0.5291 0.5334 0.7446 0.7936 0.8965 0.9234 0.9626 0.9684 1.0299 1.0724 1.0813 1.0863 1.1754 1.1863 2.5029 2.5284 2.5537 2.5887 2.6169 2.6560 2.6638 2.7190 2.8800 2.9038 2.9218 2.9678 2.9793 2.9797 3.0307 3.0642 3.0912 3.1011 3.1227 3.1263 6.5769 6.6105 7.0826 7.1076 7.1282 7.1354 7.5315 7.5350 7.8560 7.8641 7.9673 7.9776 8.1333 8.1646 8.6287 8.6397 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 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 = 0.2500 0.2500 0.1802 ( 14034 PWs) bands (ev): -12.2176 -12.2175 -12.1458 -12.1455 -11.7884 -11.7883 -11.7497 -11.7494 -11.7314 -11.7309 -11.7297 -11.7293 -11.6988 -11.6988 -11.6606 -11.6600 -3.0523 -3.0460 -3.0174 -3.0170 -1.7904 -1.7795 -1.5745 -1.5655 -1.1746 -1.1704 -1.1008 -1.0992 -0.9301 -0.8944 -0.8629 -0.8336 -0.7039 -0.6842 -0.4795 -0.4670 -0.2953 -0.2415 -0.2089 -0.1436 -0.0294 -0.0221 0.0538 0.0839 0.2272 0.2346 0.2944 0.2975 0.3734 0.4205 0.5115 0.5314 0.7430 0.7563 0.8541 0.8658 0.9167 0.9546 1.0068 1.0317 1.1697 1.1781 1.2314 1.2385 2.5208 2.5322 2.5514 2.5702 2.6388 2.6600 2.6658 2.7007 2.8605 2.8742 2.8823 2.9104 3.0216 3.0223 3.0650 3.0720 3.1187 3.1218 3.1334 3.1405 6.5892 6.6091 6.7952 6.7995 7.2666 7.2885 7.4182 7.4410 8.0434 8.0492 8.0578 8.0736 8.1556 8.1626 8.4569 8.4651 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 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 = 0.2500-0.5000 0.0000 ( 14056 PWs) bands (ev): -12.1205 -12.1202 -12.1180 -12.1179 -11.8052 -11.8052 -11.7876 -11.7874 -11.7807 -11.7807 -11.7525 -11.7520 -11.6845 -11.6840 -11.6769 -11.6768 -3.0557 -3.0483 -3.0253 -3.0227 -2.0604 -2.0546 -1.3646 -1.3273 -1.2871 -1.2518 -1.1785 -1.1591 -1.0537 -1.0344 -1.0121 -0.9991 -0.7088 -0.7054 -0.4028 -0.3719 -0.2003 -0.1753 -0.1146 -0.0348 -0.0170 0.0314 0.0600 0.0747 0.1709 0.2099 0.3376 0.3694 0.4714 0.5512 0.5863 0.6546 0.6733 0.6746 0.8516 0.8555 0.8943 0.9815 1.0082 1.0721 1.1640 1.1644 1.2476 1.2644 2.5181 2.5599 2.5626 2.5872 2.6339 2.6743 2.7263 2.7489 2.8798 2.8933 2.9524 2.9804 2.9905 3.0024 3.0075 3.0420 3.0947 3.0969 3.1720 3.1833 6.9150 6.9237 6.9877 6.9894 7.0176 7.0415 7.8746 7.8967 8.1293 8.1480 8.2925 8.3145 8.4525 8.4606 8.5649 8.5743 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 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 = 0.2500-0.5000 0.1802 ( 14032 PWs) bands (ev): -12.1195 -12.1192 -12.1162 -12.1160 -11.8270 -11.8267 -11.8062 -11.8058 -11.7547 -11.7545 -11.7262 -11.7256 -11.6906 -11.6901 -11.6859 -11.6857 -3.0581 -3.0505 -3.0226 -3.0200 -1.9421 -1.9336 -1.6366 -1.6225 -1.2778 -1.2467 -1.1588 -1.1114 -1.0985 -1.0559 -0.8814 -0.8310 -0.7021 -0.6747 -0.4029 -0.3652 -0.2857 -0.2262 -0.1089 -0.0727 0.0511 0.0812 0.0916 0.1422 0.1664 0.1971 0.3088 0.3458 0.5146 0.5562 0.5913 0.6321 0.6621 0.6868 0.8126 0.8394 0.9490 0.9797 1.0183 1.0949 1.1237 1.1638 1.2429 1.2608 2.5222 2.5446 2.5810 2.5951 2.6500 2.6854 2.7091 2.7229 2.8863 2.9228 2.9393 2.9577 2.9730 2.9914 3.0498 3.0769 3.0841 3.0919 3.1473 3.1611 6.7591 6.8020 6.9850 6.9968 7.2282 7.2578 7.6098 7.6468 8.2323 8.2390 8.3667 8.3877 8.4933 8.5016 8.6339 8.6434 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 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 =-0.5000-0.5000 0.0000 ( 14044 PWs) bands (ev): -12.0668 -12.0668 -12.0662 -12.0662 -11.8086 -11.8086 -11.7923 -11.7923 -11.7887 -11.7887 -11.7489 -11.7489 -11.7259 -11.7259 -11.7253 -11.7253 -3.0976 -3.0976 -3.0960 -3.0960 -2.2396 -2.2396 -1.4076 -1.4076 -1.3083 -1.3083 -1.2544 -1.2544 -1.1356 -1.1356 -1.1311 -1.1311 -0.6685 -0.6685 -0.3637 -0.3637 -0.1136 -0.1136 -0.0142 -0.0142 0.0428 0.0428 0.1993 0.1993 0.2485 0.2485 0.3407 0.3407 0.7205 0.7205 0.7455 0.7455 0.7667 0.7667 0.8937 0.8937 0.9114 0.9114 1.0448 1.0448 1.2031 1.2031 1.3308 1.3308 2.5469 2.5469 2.6239 2.6239 2.6650 2.6650 2.7705 2.7705 2.8722 2.8722 2.9992 2.9992 3.0426 3.0426 3.0940 3.0940 3.1310 3.1310 3.2434 3.2434 6.4333 6.4333 6.7553 6.7553 6.7659 6.7659 8.1108 8.1108 8.2804 8.2804 8.2829 8.2829 8.4857 8.4857 8.7640 8.7640 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 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 =-0.5000-0.5000 0.1802 ( 14080 PWs) bands (ev): -12.0666 -12.0666 -12.0663 -12.0663 -11.8075 -11.8075 -11.8025 -11.8025 -11.7726 -11.7726 -11.7559 -11.7559 -11.7258 -11.7258 -11.7255 -11.7255 -3.0906 -3.0906 -3.0898 -3.0898 -2.1072 -2.1072 -1.7392 -1.7392 -1.3177 -1.3177 -1.2869 -1.2869 -1.2271 -1.2271 -0.9541 -0.9541 -0.6262 -0.6262 -0.2771 -0.2771 -0.0302 -0.0302 -0.0015 -0.0015 0.1301 0.1301 0.1760 0.1760 0.2342 0.2342 0.3098 0.3098 0.7200 0.7200 0.7378 0.7378 0.7982 0.7982 0.8965 0.8965 0.9489 0.9489 1.0322 1.0322 1.1338 1.1338 1.2468 1.2468 2.5697 2.5697 2.6088 2.6088 2.6872 2.6872 2.7374 2.7374 2.9363 2.9363 2.9995 2.9995 3.0204 3.0204 3.1025 3.1025 3.1210 3.1210 3.1501 3.1501 6.7728 6.7728 6.8039 6.8039 6.8140 6.8140 7.5771 7.5771 8.2178 8.2178 8.2191 8.2191 8.6242 8.6242 8.7589 8.7589 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 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 4.8164 ev ! total energy = -494.91291807 Ry Harris-Foulkes estimate = -494.91291808 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.35397632 Ry hartree contribution = 156.31452887 Ry xc contribution = -164.26181657 Ry ewald contribution = -278.61165405 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlCuBr4.save init_run : 10.15s CPU 6.09s WALL ( 1 calls) electrons : 254.05s CPU 188.57s WALL ( 1 calls) Called by init_run: wfcinit : 8.62s CPU 5.22s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 197.25s CPU 159.32s WALL ( 10 calls) sum_band : 52.34s CPU 26.94s WALL ( 10 calls) v_of_rho : 0.68s CPU 0.34s WALL ( 10 calls) v_h : 0.05s CPU 0.03s WALL ( 10 calls) v_xc : 0.62s CPU 0.32s WALL ( 10 calls) newd : 3.33s CPU 1.73s WALL ( 10 calls) mix_rho : 0.42s CPU 0.22s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.15s WALL ( 252 calls) cegterg : 194.52s CPU 157.87s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.25s CPU 1.13s WALL ( 120 calls) addusdens : 1.34s CPU 0.86s WALL ( 10 calls) Called by *egterg: h_psi : 154.95s CPU 115.98s WALL ( 477 calls) s_psi : 2.12s CPU 2.02s WALL ( 477 calls) g_psi : 0.04s CPU 0.05s WALL ( 345 calls) cdiaghg : 34.70s CPU 34.64s WALL ( 453 calls) cegterg:over : 4.36s CPU 4.37s WALL ( 345 calls) cegterg:upda : 2.22s CPU 2.09s WALL ( 345 calls) cegterg:last : 1.03s CPU 1.00s WALL ( 120 calls) cdiaghg:chol : 1.19s CPU 1.24s WALL ( 453 calls) cdiaghg:inve : 0.96s CPU 0.91s WALL ( 453 calls) cdiaghg:para : 3.49s CPU 3.63s WALL ( 906 calls) Called by h_psi: h_psi:vloc : 149.22s CPU 110.86s WALL ( 477 calls) h_psi:vnl : 5.58s CPU 5.02s WALL ( 477 calls) add_vuspsi : 2.27s CPU 2.05s WALL ( 477 calls) General routines calbec : 5.91s CPU 4.29s WALL ( 597 calls) fft : 2.01s CPU 1.04s WALL ( 304 calls) ffts : 0.36s CPU 0.18s WALL ( 80 calls) fftw : 191.94s CPU 132.33s WALL ( 155908 calls) interpolate : 0.72s CPU 0.37s WALL ( 80 calls) Parallel routines fft_scatter : 170.00s CPU 120.21s WALL ( 156292 calls) PWSCF : 4m36.61s CPU 3m29.18s WALL This run was terminated on: 15:20: 2 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=