Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:25:21 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 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 27 21 6 1713 1165 174 Max 28 22 7 1722 1186 182 Sum 1993 1549 437 123717 84631 12855 bravais-lattice index = 14 lattice parameter (alat) = 10.2612 a.u. unit-cell volume = 2008.8407 (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 = 46.0000 Ry charge density cutoff = 237.0000 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)= 10.261212 celldm(2)= 1.000000 celldm(3)= 1.859300 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 1.859300 ) 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 0.537837 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 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 ) ( 0.9296501 ) 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 ) ( 0.9296501 ) 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 ) ( 0.9296501 ) 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 ) ( 0.9296501 ) 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 0.1792789), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1792789), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1792789), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1792789), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1792789), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1792789), 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: 123717 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 84631 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 308, 100) NL pseudopotentials 0.96 Mb ( 154, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1717) G-vector shells 0.01 Mb ( 827) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 308, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.25 Mb ( 408, 2, 100) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 83.99496, renormalised to 84.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 4.2 total cpu time spent up to now is 21.2 secs total energy = -533.32290251 Ry Harris-Foulkes estimate = -533.47697013 Ry estimated scf accuracy < 0.28518824 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.8 total cpu time spent up to now is 29.4 secs total energy = -533.28108433 Ry Harris-Foulkes estimate = -533.47510380 Ry estimated scf accuracy < 0.40053711 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.2 total cpu time spent up to now is 36.5 secs total energy = -533.38811729 Ry Harris-Foulkes estimate = -533.43899005 Ry estimated scf accuracy < 0.14691293 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.6 secs total energy = -533.40745105 Ry Harris-Foulkes estimate = -533.40806925 Ry estimated scf accuracy < 0.00293517 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 6.9 total cpu time spent up to now is 53.0 secs total energy = -533.40848457 Ry Harris-Foulkes estimate = -533.40863301 Ry estimated scf accuracy < 0.00032992 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 2.0 total cpu time spent up to now is 59.5 secs total energy = -533.40854587 Ry Harris-Foulkes estimate = -533.40855724 Ry estimated scf accuracy < 0.00002849 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 2.1 total cpu time spent up to now is 66.2 secs total energy = -533.40855234 Ry Harris-Foulkes estimate = -533.40855231 Ry estimated scf accuracy < 0.00000106 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.5 total cpu time spent up to now is 73.2 secs total energy = -533.40855264 Ry Harris-Foulkes estimate = -533.40855268 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 79.9 secs total energy = -533.40855266 Ry Harris-Foulkes estimate = -533.40855266 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 2.1 total cpu time spent up to now is 86.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10537 PWs) bands (ev): -13.1128 -13.1128 -12.8801 -12.8801 -12.5101 -12.5101 -12.3006 -12.3006 -12.3000 -12.3000 -12.2841 -12.2841 -12.2829 -12.2829 -12.2375 -12.2375 -3.6334 -3.6334 -3.4980 -3.4980 -1.8841 -1.8841 -1.8769 -1.8769 -1.8657 -1.8657 -1.7850 -1.7850 -1.7805 -1.7805 -1.4291 -1.4291 -1.4165 -1.4165 -1.2909 -1.2909 -0.9798 -0.9798 -0.8751 -0.8751 -0.6784 -0.6784 -0.4852 -0.4852 -0.4774 -0.4774 -0.4592 -0.4592 -0.4320 -0.4320 -0.0735 -0.0735 -0.0725 -0.0725 0.2202 0.2202 0.2271 0.2271 0.3774 0.3774 0.3917 0.3917 0.3941 0.3941 2.4475 2.4475 2.5455 2.5455 2.5593 2.5593 2.5840 2.5840 2.8788 2.8788 2.9040 2.9040 2.9739 2.9739 2.9796 2.9796 2.9835 2.9835 3.0624 3.0624 5.7193 5.7193 7.3835 7.3835 7.3889 7.3889 7.4675 7.4675 7.7014 7.7014 7.8140 7.8140 8.1144 8.1144 8.6620 8.6620 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 0.1793 ( 10577 PWs) bands (ev): -13.0700 -13.0700 -12.9609 -12.9609 -12.4194 -12.4194 -12.2998 -12.2998 -12.2995 -12.2995 -12.2905 -12.2905 -12.2844 -12.2844 -12.2838 -12.2838 -3.6004 -3.6004 -3.5326 -3.5326 -1.9188 -1.9188 -1.8728 -1.8728 -1.8692 -1.8692 -1.8648 -1.8648 -1.6104 -1.6104 -1.4449 -1.4449 -1.4380 -1.4380 -1.3476 -1.3476 -0.9251 -0.9251 -0.8351 -0.8351 -0.7361 -0.7361 -0.6178 -0.6178 -0.4626 -0.4626 -0.4544 -0.4544 -0.1722 -0.1722 -0.0750 -0.0750 -0.0683 -0.0683 0.2142 0.2142 0.2425 0.2425 0.2539 0.2539 0.3554 0.3554 0.3662 0.3662 2.4735 2.4735 2.5200 2.5200 2.5685 2.5685 2.5837 2.5837 2.8915 2.8915 2.9215 2.9215 2.9382 2.9382 2.9583 2.9583 3.0010 3.0010 3.0380 3.0380 6.1131 6.1131 6.9986 6.9986 7.6396 7.6396 7.6596 7.6596 7.6643 7.6643 7.9599 7.9599 8.2062 8.2062 8.3543 8.3543 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 ( 10574 PWs) bands (ev): -13.0400 -13.0400 -12.8572 -12.8569 -12.4780 -12.4776 -12.3625 -12.3623 -12.3361 -12.3354 -12.3197 -12.3192 -12.2847 -12.2837 -12.2440 -12.2427 -3.5751 -3.5734 -3.4593 -3.4577 -2.2642 -2.2625 -2.0262 -2.0237 -1.7892 -1.7687 -1.7025 -1.6811 -1.5800 -1.5607 -1.5479 -1.5323 -1.4751 -1.4696 -1.1908 -1.1671 -0.9383 -0.9310 -0.7963 -0.7828 -0.6671 -0.6454 -0.6311 -0.6047 -0.5749 -0.5561 -0.5069 -0.4996 -0.3126 -0.2669 -0.2404 -0.2393 -0.0617 -0.0338 0.1434 0.1613 0.2525 0.2592 0.2750 0.3013 0.3634 0.3773 0.4410 0.4447 2.4659 2.4685 2.5209 2.5573 2.5733 2.5833 2.6015 2.6088 2.8590 2.8666 2.8977 2.9090 2.9178 2.9369 2.9503 2.9829 3.0162 3.0275 3.0459 3.0601 6.3550 6.3572 7.5059 7.5074 7.5575 7.5609 7.9173 7.9173 7.9731 7.9774 8.1690 8.1768 8.3868 8.3942 9.0084 9.0090 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 0.1793 ( 10567 PWs) bands (ev): -13.0045 -13.0044 -12.9168 -12.9166 -12.4229 -12.4227 -12.3643 -12.3635 -12.3424 -12.3417 -12.3063 -12.3052 -12.2875 -12.2864 -12.2780 -12.2768 -3.5540 -3.5535 -3.4872 -3.4869 -2.2384 -2.2371 -2.0145 -2.0109 -1.8190 -1.8127 -1.6860 -1.6809 -1.6179 -1.6090 -1.5291 -1.5170 -1.4028 -1.3797 -1.2398 -1.2271 -0.9445 -0.9277 -0.7496 -0.7317 -0.6994 -0.6933 -0.6746 -0.6596 -0.5769 -0.5702 -0.4522 -0.4313 -0.3404 -0.3381 -0.1685 -0.1393 -0.0967 -0.0575 0.0554 0.0778 0.2822 0.2989 0.3038 0.3263 0.3546 0.3771 0.4370 0.4477 2.4688 2.4909 2.5137 2.5403 2.5742 2.5867 2.5935 2.6161 2.8387 2.8594 2.8971 2.9010 2.9150 2.9339 2.9496 2.9673 3.0385 3.0493 3.0566 3.0718 6.5719 6.5731 7.1755 7.1761 7.8254 7.8285 7.9012 7.9074 8.0845 8.0860 8.3108 8.3155 8.3705 8.3746 8.6190 8.6191 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 ( 10594 PWs) bands (ev): -12.9012 -12.9012 -12.8851 -12.8851 -12.4188 -12.4188 -12.4170 -12.4170 -12.4102 -12.4102 -12.3747 -12.3747 -12.2667 -12.2667 -12.2579 -12.2579 -3.5033 -3.5033 -3.4303 -3.4303 -2.4431 -2.4431 -2.0683 -2.0683 -1.8013 -1.8013 -1.7543 -1.7543 -1.5778 -1.5778 -1.4857 -1.4857 -1.2848 -1.2848 -1.2022 -1.2022 -0.8976 -0.8976 -0.8511 -0.8511 -0.8343 -0.8343 -0.6512 -0.6512 -0.4851 -0.4851 -0.4414 -0.4414 -0.3054 -0.3054 -0.2680 -0.2680 -0.1630 -0.1630 -0.0272 -0.0272 0.2583 0.2583 0.3080 0.3080 0.4347 0.4347 0.4998 0.4998 2.4764 2.4764 2.5373 2.5373 2.6006 2.6006 2.6206 2.6206 2.8493 2.8493 2.8873 2.8873 2.9119 2.9119 2.9893 2.9893 3.0061 3.0061 3.0782 3.0782 7.1991 7.1991 7.6239 7.6239 7.6401 7.6401 8.2620 8.2620 8.5103 8.5103 8.6020 8.6020 8.8512 8.8512 8.9676 8.9676 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 0.1793 ( 10574 PWs) bands (ev): -12.8990 -12.8990 -12.8836 -12.8835 -12.4675 -12.4673 -12.4477 -12.4472 -12.3454 -12.3450 -12.3277 -12.3266 -12.2853 -12.2851 -12.2769 -12.2762 -3.5129 -3.5127 -3.4293 -3.4292 -2.3759 -2.3743 -2.1046 -2.1042 -1.8124 -1.8121 -1.7663 -1.7646 -1.6686 -1.6636 -1.4571 -1.4498 -1.2135 -1.2061 -1.1876 -1.1717 -0.9874 -0.9656 -0.9357 -0.9352 -0.6686 -0.6508 -0.6357 -0.6330 -0.4942 -0.4806 -0.4620 -0.4607 -0.4250 -0.4163 -0.2371 -0.2331 -0.1732 -0.1503 0.0007 0.0135 0.2445 0.2512 0.3237 0.3391 0.4225 0.4309 0.4930 0.4940 2.4598 2.4854 2.5299 2.5565 2.5900 2.6025 2.6180 2.6256 2.8555 2.8567 2.8679 2.8778 2.9355 2.9357 2.9713 2.9832 3.0046 3.0115 3.0675 3.0805 7.0610 7.0611 7.7938 7.8006 7.8732 7.8757 8.2432 8.2497 8.4488 8.4536 8.6062 8.6091 8.8958 8.8986 9.0495 9.0532 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 ( 10582 PWs) bands (ev): -12.9746 -12.9746 -12.8323 -12.8319 -12.4569 -12.4564 -12.3619 -12.3614 -12.3566 -12.3560 -12.3479 -12.3474 -12.3300 -12.3295 -12.2663 -12.2652 -3.5647 -3.5621 -3.4729 -3.4718 -2.5197 -2.5173 -2.0460 -2.0452 -1.7995 -1.7957 -1.7467 -1.7456 -1.6399 -1.6074 -1.6069 -1.6041 -1.4693 -1.4636 -0.9974 -0.9708 -0.9226 -0.9149 -0.8000 -0.7710 -0.7582 -0.7439 -0.6291 -0.6000 -0.4798 -0.4762 -0.4399 -0.4382 -0.3318 -0.3144 -0.1994 -0.1939 0.0701 0.0809 0.2132 0.2298 0.2474 0.2523 0.2790 0.2790 0.2919 0.3069 0.4494 0.4565 2.4857 2.5022 2.5220 2.5465 2.5714 2.6027 2.6146 2.6300 2.8380 2.8628 2.8805 2.9248 2.9379 2.9472 2.9543 2.9883 3.0386 3.0569 3.0714 3.0855 6.8123 6.8179 7.3405 7.3412 7.8613 7.8632 8.0471 8.0508 8.1405 8.1493 8.2266 8.2299 8.5908 8.5998 9.0928 9.0931 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 0.1793 ( 10597 PWs) bands (ev): -12.9456 -12.9455 -12.8765 -12.8762 -12.4180 -12.4177 -12.3734 -12.3731 -12.3538 -12.3532 -12.3494 -12.3488 -12.3209 -12.3208 -12.2883 -12.2876 -3.5457 -3.5439 -3.5002 -3.5002 -2.4209 -2.4186 -2.2025 -2.2013 -1.7859 -1.7855 -1.7387 -1.7379 -1.6087 -1.5961 -1.5844 -1.5804 -1.3492 -1.3454 -1.1393 -1.1326 -0.9014 -0.8924 -0.8478 -0.8368 -0.7304 -0.7211 -0.6557 -0.6415 -0.4446 -0.4399 -0.4309 -0.4272 -0.2879 -0.2784 -0.1998 -0.1994 0.0669 0.0730 0.1374 0.1406 0.2231 0.2405 0.2498 0.2640 0.4118 0.4181 0.4623 0.4691 2.4989 2.5061 2.5205 2.5349 2.5790 2.6003 2.6107 2.6252 2.8389 2.8463 2.8616 2.8811 2.9459 2.9652 2.9921 3.0069 3.0518 3.0568 3.0808 3.0884 6.8785 6.8821 7.1378 7.1388 7.8541 7.8579 7.9892 7.9942 8.3867 8.3924 8.4240 8.4272 8.5134 8.5171 8.8368 8.8374 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 ( 10580 PWs) bands (ev): -12.8548 -12.8546 -12.8451 -12.8450 -12.4273 -12.4270 -12.4115 -12.4114 -12.4060 -12.4053 -12.3743 -12.3738 -12.3074 -12.3068 -12.3038 -12.3036 -3.5393 -3.5375 -3.5045 -3.5041 -2.6906 -2.6894 -2.0002 -1.9919 -1.9222 -1.9124 -1.7675 -1.7517 -1.7458 -1.7297 -1.7156 -1.7077 -1.3500 -1.3471 -0.9669 -0.9663 -0.8564 -0.8353 -0.8201 -0.7901 -0.7585 -0.7258 -0.6580 -0.6556 -0.5190 -0.5169 -0.3405 -0.3289 -0.2222 -0.1954 -0.0534 -0.0473 -0.0304 -0.0218 0.1259 0.1313 0.2112 0.2328 0.3159 0.3177 0.3461 0.3563 0.5265 0.5324 2.4934 2.5239 2.5239 2.5487 2.5809 2.6180 2.6373 2.6422 2.8357 2.8443 2.9054 2.9351 2.9478 2.9627 2.9818 3.0041 3.0342 3.0411 3.1083 3.1253 7.1955 7.1963 7.4469 7.4598 7.7273 7.7298 8.1889 8.2017 8.4722 8.4881 8.7018 8.7036 8.8470 8.8522 9.0421 9.0456 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 0.1793 ( 10598 PWs) bands (ev): -12.8538 -12.8535 -12.8442 -12.8441 -12.4522 -12.4520 -12.4253 -12.4245 -12.3792 -12.3788 -12.3484 -12.3476 -12.3160 -12.3152 -12.3116 -12.3113 -3.5442 -3.5422 -3.5017 -3.5012 -2.5708 -2.5689 -2.2698 -2.2672 -1.8879 -1.8781 -1.7872 -1.7809 -1.7515 -1.7455 -1.5766 -1.5625 -1.3137 -1.3068 -1.0356 -1.0164 -0.9414 -0.9194 -0.7558 -0.7480 -0.6844 -0.6751 -0.5995 -0.5783 -0.5459 -0.5304 -0.3999 -0.3890 -0.1617 -0.1389 -0.0725 -0.0624 -0.0227 -0.0028 0.0406 0.0698 0.2575 0.2656 0.2934 0.3248 0.3723 0.3856 0.5073 0.5114 2.4975 2.5148 2.5387 2.5513 2.5870 2.6167 2.6214 2.6398 2.8437 2.8847 2.8989 2.9182 2.9282 2.9541 2.9918 3.0243 3.0352 3.0435 3.0954 3.1060 7.1063 7.1128 7.5485 7.5517 7.6993 7.7009 8.1114 8.1193 8.6018 8.6079 8.7959 8.7979 8.9105 8.9154 9.0469 9.0486 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 ( 10608 PWs) bands (ev): -12.7972 -12.7972 -12.7965 -12.7965 -12.4315 -12.4315 -12.4259 -12.4259 -12.4064 -12.4064 -12.3739 -12.3739 -12.3478 -12.3478 -12.3469 -12.3469 -3.5727 -3.5727 -3.5716 -3.5716 -2.8631 -2.8631 -2.0139 -2.0139 -1.9592 -1.9592 -1.8820 -1.8820 -1.8772 -1.8772 -1.7517 -1.7517 -1.3660 -1.3660 -0.8815 -0.8815 -0.7926 -0.7926 -0.7678 -0.7678 -0.7499 -0.7499 -0.5071 -0.5071 -0.4923 -0.4923 -0.4032 -0.4032 0.0220 0.0220 0.0311 0.0311 0.1140 0.1140 0.2022 0.2022 0.2039 0.2039 0.3038 0.3038 0.3466 0.3466 0.5900 0.5900 2.5141 2.5141 2.5642 2.5642 2.5983 2.5983 2.6536 2.6536 2.8302 2.8302 2.9437 2.9437 3.0087 3.0087 3.0286 3.0286 3.0593 3.0593 3.1628 3.1628 6.8001 6.8001 7.5428 7.5428 7.5478 7.5478 8.1388 8.1388 8.8996 8.8996 8.9007 8.9007 8.9539 8.9539 9.2919 9.2920 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 0.1793 ( 10604 PWs) bands (ev): -12.7970 -12.7970 -12.7966 -12.7966 -12.4314 -12.4314 -12.4294 -12.4294 -12.3962 -12.3962 -12.3808 -12.3808 -12.3476 -12.3476 -12.3472 -12.3472 -3.5656 -3.5656 -3.5651 -3.5651 -2.7335 -2.7335 -2.3751 -2.3751 -1.9255 -1.9255 -1.9211 -1.9211 -1.8978 -1.8978 -1.6239 -1.6239 -1.3014 -1.3014 -0.9364 -0.9364 -0.6938 -0.6938 -0.6848 -0.6848 -0.6404 -0.6404 -0.5384 -0.5384 -0.5231 -0.5231 -0.4582 -0.4582 0.0368 0.0368 0.0485 0.0485 0.1098 0.1098 0.1315 0.1315 0.2696 0.2696 0.2915 0.2915 0.3479 0.3479 0.5105 0.5105 2.5294 2.5294 2.5545 2.5545 2.6110 2.6110 2.6371 2.6371 2.8847 2.8847 2.9468 2.9468 2.9738 2.9738 3.0186 3.0186 3.0687 3.0687 3.1125 3.1125 7.0947 7.0947 7.5588 7.5588 7.5612 7.5612 7.7446 7.7446 8.8297 8.8297 8.8302 8.8302 9.0641 9.0641 9.1835 9.1835 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 3.7044 ev ! total energy = -533.40855266 Ry Harris-Foulkes estimate = -533.40855266 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -225.69327343 Ry hartree contribution = 165.95545918 Ry xc contribution = -181.54805473 Ry ewald contribution = -292.12268369 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlCuCl4.save init_run : 6.40s CPU 3.37s WALL ( 1 calls) electrons : 131.19s CPU 79.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.82s CPU 2.50s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 102.25s CPU 64.38s WALL ( 11 calls) sum_band : 22.22s CPU 11.68s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.10s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.19s CPU 0.10s WALL ( 11 calls) newd : 6.70s CPU 3.48s WALL ( 11 calls) mix_rho : 0.17s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.17s WALL ( 276 calls) cegterg : 97.28s CPU 61.82s WALL ( 132 calls) Called by sum_band: sum_band:bec : 6.12s CPU 3.09s WALL ( 132 calls) addusdens : 1.50s CPU 0.92s WALL ( 11 calls) Called by *egterg: h_psi : 70.42s CPU 40.91s WALL ( 558 calls) s_psi : 8.09s CPU 4.91s WALL ( 558 calls) g_psi : 0.09s CPU 0.04s WALL ( 414 calls) cdiaghg : 15.24s CPU 12.67s WALL ( 534 calls) cegterg:over : 2.67s CPU 2.13s WALL ( 414 calls) cegterg:upda : 2.29s CPU 1.53s WALL ( 414 calls) cegterg:last : 0.42s CPU 0.47s WALL ( 132 calls) cdiaghg:chol : 0.71s CPU 0.58s WALL ( 534 calls) cdiaghg:inve : 0.37s CPU 0.37s WALL ( 534 calls) cdiaghg:para : 0.98s CPU 0.82s WALL ( 1068 calls) Called by h_psi: h_psi:vloc : 54.98s CPU 31.64s WALL ( 558 calls) h_psi:vnl : 15.30s CPU 9.20s WALL ( 558 calls) add_vuspsi : 9.04s CPU 5.38s WALL ( 558 calls) General routines calbec : 9.18s CPU 5.29s WALL ( 690 calls) fft : 0.64s CPU 0.33s WALL ( 335 calls) ffts : 0.08s CPU 0.05s WALL ( 88 calls) fftw : 63.19s CPU 35.97s WALL ( 173064 calls) interpolate : 0.18s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 41.77s CPU 24.34s WALL ( 173487 calls) PWSCF : 2m23.38s CPU 1m30.45s WALL This run was terminated on: 15:26:51 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=