Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:59:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 24 7 1603 1198 179 Max 30 25 8 1610 1219 189 Sum 1069 877 253 57869 43525 6683 bravais-lattice index = 14 lattice parameter (alat) = 7.4463 a.u. unit-cell volume = 911.2795 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 7.446276 celldm(2)= 1.000000 celldm(3)= 2.207162 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 2.207162 ) 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 0.453071 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops. (no inversion) found 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1510235), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1510235), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1510235), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1510235), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1510235), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1510235), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1510235), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1510235), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1510235), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1510235), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 57869 G-vectors FFT dimensions: ( 40, 40, 81) Smooth grid: 43525 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 330, 42) NL pseudopotentials 0.42 Mb ( 165, 168) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1605) G-vector shells 0.01 Mb ( 817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 330, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.22 Mb ( 168, 2, 42) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 33.99369, renormalised to 34.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 3.6 total cpu time spent up to now is 11.6 secs total energy = -202.23864396 Ry Harris-Foulkes estimate = -202.29925150 Ry estimated scf accuracy < 0.09466040 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 4.5 total cpu time spent up to now is 16.0 secs total energy = -202.20654106 Ry Harris-Foulkes estimate = -202.39359768 Ry estimated scf accuracy < 0.58370494 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 4.3 total cpu time spent up to now is 20.2 secs total energy = -202.27510316 Ry Harris-Foulkes estimate = -202.28930705 Ry estimated scf accuracy < 0.03059254 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-05, avg # of iterations = 3.1 total cpu time spent up to now is 23.7 secs total energy = -202.28250673 Ry Harris-Foulkes estimate = -202.28799482 Ry estimated scf accuracy < 0.01831534 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.1 total cpu time spent up to now is 26.7 secs total energy = -202.28520892 Ry Harris-Foulkes estimate = -202.28545721 Ry estimated scf accuracy < 0.00066293 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.95E-06, avg # of iterations = 8.9 total cpu time spent up to now is 32.2 secs total energy = -202.28552290 Ry Harris-Foulkes estimate = -202.28561970 Ry estimated scf accuracy < 0.00031963 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.40E-07, avg # of iterations = 4.8 total cpu time spent up to now is 35.7 secs total energy = -202.28557587 Ry Harris-Foulkes estimate = -202.28558373 Ry estimated scf accuracy < 0.00003325 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-08, avg # of iterations = 2.9 total cpu time spent up to now is 39.1 secs total energy = -202.28558225 Ry Harris-Foulkes estimate = -202.28558323 Ry estimated scf accuracy < 0.00000230 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 5.1 total cpu time spent up to now is 43.2 secs total energy = -202.28558297 Ry Harris-Foulkes estimate = -202.28558311 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 4.7 total cpu time spent up to now is 47.5 secs total energy = -202.28558308 Ry Harris-Foulkes estimate = -202.28558314 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 50.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5465 PWs) bands (ev): -2.7787 -2.7787 -1.4728 -1.4728 -0.2869 -0.2869 4.7313 4.7313 5.2557 5.2557 5.5616 5.5616 5.6944 5.6944 5.8015 5.8015 5.8871 5.8871 6.0706 6.0706 6.6977 6.6977 6.8354 6.8354 7.2301 7.2301 7.5544 7.5544 7.6451 7.6451 7.6906 7.6906 9.0654 9.0654 9.4039 9.4039 9.5741 9.5741 10.0842 10.0842 10.0927 10.0928 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 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 0.1510 ( 5461 PWs) bands (ev): -2.6165 -2.6165 -1.8921 -1.8921 0.0905 0.0905 4.1064 4.1064 5.4109 5.4109 5.5759 5.5759 5.7710 5.7710 5.8114 5.8114 5.8860 5.8860 6.5894 6.5894 6.7547 6.7547 6.9924 6.9924 7.3076 7.3076 7.3744 7.3744 7.5409 7.5409 7.6280 7.6280 8.8078 8.8078 9.4301 9.4301 9.6974 9.6974 9.8851 9.8851 10.0707 10.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 5447 PWs) bands (ev): -2.5901 -2.5897 -1.3407 -1.3373 -0.1739 -0.1736 4.7085 4.7424 4.8650 4.9362 5.3202 5.3433 5.5895 5.6055 5.6384 5.7111 5.7925 5.8296 6.0384 6.0996 6.1985 6.2112 6.7002 6.7089 6.9403 6.9667 7.4267 7.4908 7.7432 7.7596 8.3063 8.3113 8.6793 8.7064 9.0363 9.1060 9.7020 9.7068 9.8812 9.8992 10.2216 10.2387 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1510 ( 5445 PWs) bands (ev): -2.4322 -2.4320 -1.7343 -1.7324 0.1552 0.1567 4.1983 4.2203 5.1428 5.2015 5.3902 5.3910 5.5854 5.5952 5.7044 5.7337 5.8300 5.8398 6.0773 6.0933 6.2197 6.2203 6.7781 6.8332 6.9723 6.9972 7.6308 7.6452 7.7516 7.7547 8.0057 8.0273 8.7024 8.7054 9.1658 9.2088 9.4231 9.4926 9.8768 9.8805 10.0969 10.1107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 5451 PWs) bands (ev): -2.0503 -2.0489 -0.9856 -0.9786 -0.0005 -0.0002 3.7260 3.7639 4.1450 4.1985 5.1386 5.2351 5.3075 5.3081 5.3547 5.4501 5.7655 5.7908 5.9200 5.9229 6.0501 6.0708 6.5435 6.6334 6.9840 6.9942 7.2721 7.2982 7.8830 7.9206 8.1748 8.1904 8.3406 8.3635 9.1521 9.1524 9.8181 9.8348 10.0815 10.0971 10.2711 10.2928 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 0.9985 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1510 ( 5458 PWs) bands (ev): -1.9043 -1.9035 -1.3060 -1.3028 0.1857 0.1885 3.8787 3.8834 4.1808 4.1872 4.9296 4.9560 5.2974 5.3006 5.6484 5.6564 5.7911 5.7911 5.9068 5.9291 5.9547 5.9866 6.3683 6.3838 6.9787 6.9801 7.4542 7.5327 7.8036 7.8197 8.1724 8.1843 8.4069 8.4260 9.0334 9.0378 9.7350 9.7401 9.8770 9.9009 10.5069 10.5148 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 0.8340 0.5527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 5446 PWs) bands (ev): -1.2820 -1.2780 -0.6373 -0.6238 -0.2259 -0.2194 3.0658 3.0869 3.5847 3.6150 4.4851 4.4976 5.1444 5.1458 5.4515 5.4788 5.6727 5.6891 5.7964 5.8055 5.9791 6.0072 6.9090 6.9404 7.1375 7.1503 7.3067 7.3161 7.5020 7.5224 7.8311 7.8652 8.7820 8.7882 9.0578 9.0643 9.6452 9.6554 10.6381 10.6434 10.6987 10.7079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1510 ( 5446 PWs) bands (ev): -1.1496 -1.1475 -0.8143 -0.8110 -0.2174 -0.2156 2.8581 2.8589 4.0387 4.0486 4.7463 4.7671 5.1364 5.1373 5.3363 5.3386 5.7172 5.7299 5.8749 5.8820 5.9754 5.9813 6.3830 6.3890 7.0329 7.0405 7.1893 7.2127 7.3647 7.3791 8.0723 8.0752 8.7667 8.7705 8.9663 8.9696 9.7479 9.7540 10.6595 10.6670 10.8555 10.8751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 5436 PWs) bands (ev): -2.4071 -2.4066 -1.2120 -1.2071 -0.0798 -0.0791 4.6407 4.6721 4.9157 4.9183 5.2121 5.2229 5.3618 5.3966 5.6007 5.6422 5.7729 5.8208 5.8791 5.9478 6.1647 6.2425 6.4005 6.4268 6.7818 6.8749 7.0246 7.0377 7.7533 7.7610 7.8583 7.9154 8.8015 8.9204 9.0979 9.1060 9.3899 9.4634 9.8496 9.8658 10.4399 10.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1510 ( 5449 PWs) bands (ev): -2.2538 -2.2533 -1.5823 -1.5793 0.2075 0.2095 4.2979 4.3301 5.0734 5.1012 5.1915 5.2545 5.4075 5.4406 5.6855 5.7248 5.7532 5.8003 5.8698 5.9281 6.2559 6.2713 6.3797 6.4033 6.8436 6.9803 7.0252 7.1699 7.5890 7.7088 8.0274 8.1422 8.3858 8.4288 9.0140 9.0422 9.5632 9.5797 9.9232 9.9562 10.5257 10.5322 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 0.9596 0.5013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5461 PWs) bands (ev): -1.8858 -1.8846 -0.8712 -0.8635 0.0515 0.0527 3.9264 3.9765 4.2124 4.2711 5.1014 5.1702 5.2253 5.2763 5.3413 5.4434 5.6908 5.8112 5.9713 5.9769 6.0023 6.0627 6.0959 6.1932 6.6663 6.7464 7.1045 7.2055 7.3423 7.3827 7.7779 7.8492 8.2342 8.3545 9.1036 9.1401 9.6354 9.6576 10.0362 10.0668 10.7976 10.8347 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 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1510 ( 5438 PWs) bands (ev): -1.7449 -1.7438 -1.1736 -1.1689 0.2188 0.2215 3.9852 4.0004 4.3334 4.3522 4.9082 4.9557 5.1720 5.2305 5.5749 5.6404 5.7172 5.7554 5.8857 5.9665 5.9924 6.0644 6.2061 6.2204 6.5066 6.5712 7.2103 7.2773 7.5157 7.5467 7.7880 7.8519 8.1774 8.1931 8.8277 8.8467 9.4134 9.4372 10.2917 10.3193 10.8366 10.8618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 5461 PWs) bands (ev): -1.1521 -1.1484 -0.5439 -0.5312 -0.1669 -0.1610 3.2625 3.2819 3.7567 3.7855 4.4754 4.5046 5.1056 5.1063 5.4445 5.5241 5.6423 5.6720 5.8049 5.8939 5.9918 6.0104 6.4760 6.5266 6.9164 6.9613 7.1558 7.1942 7.4107 7.4734 7.6524 7.7217 8.0794 8.2152 8.8470 8.8712 9.2350 9.2459 10.6710 10.6812 10.9229 10.9338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1510 ( 5443 PWs) bands (ev): -1.0270 -1.0243 -0.7114 -0.7060 -0.1535 -0.1514 3.0333 3.0444 4.1511 4.1699 4.7594 4.7864 5.0337 5.0532 5.3750 5.4010 5.6319 5.6965 5.8684 5.9057 5.9852 6.0095 6.3194 6.3500 6.7084 6.7302 7.0248 7.1428 7.3090 7.4293 7.7637 7.8369 8.3182 8.3871 8.6632 8.6789 9.2789 9.2963 10.6784 10.7043 10.9491 10.9733 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 0.9997 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 5446 PWs) bands (ev): -1.4249 -1.4240 -0.5766 -0.5677 0.1106 0.1124 4.1527 4.1618 4.4693 4.5364 4.7398 4.7481 4.9718 4.9852 5.0337 5.1124 5.5821 5.5971 5.8414 5.8587 5.9481 5.9660 6.2058 6.2590 6.3639 6.3823 6.7884 6.8878 6.9442 6.9769 7.5481 7.6494 7.7799 7.8359 8.8863 8.9044 9.0446 9.0505 10.2069 10.2346 11.1180 11.1403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1510 ( 5440 PWs) bands (ev): -1.2987 -1.2969 -0.8250 -0.8181 0.2247 0.2269 4.0835 4.1141 4.3876 4.4535 4.6991 4.7637 4.9235 5.0078 5.4273 5.4448 5.5243 5.5775 5.7510 5.8042 5.9613 6.0236 6.2732 6.3326 6.3820 6.4162 6.7535 6.8527 7.1501 7.1994 7.4126 7.4684 7.7316 7.7592 8.5541 8.5660 8.9998 9.0271 10.4795 10.5299 10.9196 10.9391 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5437 PWs) bands (ev): -0.8024 -0.7999 -0.3108 -0.3009 -0.0501 -0.0459 3.7899 3.8081 4.1301 4.1638 4.3875 4.4217 4.9453 4.9834 5.2916 5.3614 5.5467 5.6527 5.7847 5.9084 5.9840 6.0184 6.1013 6.1232 6.5891 6.7521 6.8069 6.8545 6.9963 7.0453 7.2045 7.3768 7.4005 7.4277 8.0951 8.1103 8.6924 8.7006 10.6349 10.6618 11.2259 11.2804 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 k = 0.2857 0.4286 0.1510 ( 5423 PWs) bands (ev): -0.7003 -0.6967 -0.4487 -0.4411 -0.0229 -0.0211 3.5193 3.5500 4.1662 4.2539 4.5334 4.6088 5.1168 5.1429 5.2962 5.3413 5.5817 5.6154 5.7395 5.7672 6.0203 6.0580 6.2264 6.2682 6.5145 6.5633 6.8268 6.8966 6.9773 7.1232 7.1862 7.2171 7.4974 7.6176 8.2719 8.2970 8.5423 8.5653 10.5964 10.6325 11.0255 11.0376 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 0.9999 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 5410 PWs) bands (ev): -0.3750 -0.3735 -0.0990 -0.0927 -0.0437 -0.0429 4.0918 4.1290 4.1829 4.2202 4.5046 4.5117 4.8452 4.8664 5.2750 5.2776 5.4870 5.5739 5.7008 5.7735 6.0060 6.0135 6.1904 6.2629 6.3761 6.3915 6.5079 6.6222 6.6689 6.7428 6.9729 6.9909 7.0188 7.1152 7.1577 7.1765 8.6193 8.6259 10.9689 11.0101 11.3129 11.3238 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 k = 0.4286 0.4286 0.1510 ( 5440 PWs) bands (ev): -0.3146 -0.3116 -0.1846 -0.1790 -0.0053 -0.0044 3.9642 3.9999 4.1810 4.1966 4.2337 4.2913 4.7999 4.8116 5.4698 5.4784 5.5976 5.6376 5.7068 5.7505 6.0156 6.0373 6.2916 6.3525 6.3874 6.3931 6.5234 6.5603 6.8039 6.8238 7.0332 7.0433 7.1613 7.2137 7.4480 7.4776 8.5784 8.5821 10.9183 10.9751 11.0572 11.0598 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 the Fermi energy is 8.4289 ev ! total energy = -202.28558311 Ry Harris-Foulkes estimate = -202.28558311 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.32892525 Ry hartree contribution = 60.06344282 Ry xc contribution = -94.47738532 Ry ewald contribution = -105.54258291 Ry smearing contrib. (-TS) = -0.00013244 Ry convergence has been achieved in 11 iterations Writing output data file Zr2CuSb3.save init_run : 4.15s CPU 2.17s WALL ( 1 calls) electrons : 87.90s CPU 45.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 1.56s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 72.28s CPU 37.71s WALL ( 12 calls) sum_band : 12.23s CPU 6.43s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.13s CPU 0.07s WALL ( 12 calls) newd : 3.27s CPU 1.67s WALL ( 12 calls) mix_rho : 0.14s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.12s WALL ( 500 calls) cegterg : 68.63s CPU 35.87s WALL ( 240 calls) Called by sum_band: sum_band:bec : 3.32s CPU 1.69s WALL ( 240 calls) addusdens : 1.04s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 44.65s CPU 23.62s WALL ( 1230 calls) s_psi : 3.00s CPU 1.53s WALL ( 1230 calls) g_psi : 0.08s CPU 0.04s WALL ( 970 calls) cdiaghg : 17.44s CPU 8.91s WALL ( 1190 calls) cegterg:over : 2.09s CPU 1.07s WALL ( 970 calls) cegterg:upda : 2.01s CPU 0.99s WALL ( 970 calls) cegterg:last : 0.55s CPU 0.30s WALL ( 255 calls) cdiaghg:chol : 1.03s CPU 0.50s WALL ( 1190 calls) cdiaghg:inve : 0.47s CPU 0.24s WALL ( 1190 calls) cdiaghg:para : 0.92s CPU 0.49s WALL ( 2380 calls) Called by h_psi: h_psi:vloc : 37.61s CPU 19.95s WALL ( 1230 calls) h_psi:vnl : 6.94s CPU 3.61s WALL ( 1230 calls) add_vuspsi : 4.10s CPU 2.11s WALL ( 1230 calls) General routines calbec : 3.71s CPU 1.95s WALL ( 1470 calls) fft : 0.38s CPU 0.20s WALL ( 366 calls) ffts : 0.09s CPU 0.04s WALL ( 96 calls) fftw : 42.02s CPU 22.23s WALL ( 141136 calls) interpolate : 0.15s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 14.71s CPU 7.63s WALL ( 141598 calls) PWSCF : 1m35.27s CPU 0m51.79s WALL This run was terminated on: 3: 0:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=