Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 20 5 6049 744 113 Max 82 21 6 6058 777 124 Sum 2941 745 211 217947 27391 4331 bravais-lattice index = 14 lattice parameter (alat) = 8.1976 a.u. unit-cell volume = 799.4308 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 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)= 8.197631 celldm(2)= 1.000000 celldm(3)= 1.675657 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.675657 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.596781 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Cd 12.00 112.41100 Cd( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1989270), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1989270), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1989270), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1989270), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1989270), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1989270), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1989270), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1989270), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1989270), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1989270), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 217947 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 27391 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 202, 52) NL pseudopotentials 0.26 Mb ( 101, 170) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6056) G-vector shells 0.02 Mb ( 2951) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 202, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 43.98435, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 5.0 total cpu time spent up to now is 10.4 secs total energy = -299.18625643 Ry Harris-Foulkes estimate = -299.28022507 Ry estimated scf accuracy < 0.16675495 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 3.5 total cpu time spent up to now is 13.1 secs total energy = -299.21724253 Ry Harris-Foulkes estimate = -299.25854358 Ry estimated scf accuracy < 0.07349462 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.7 secs total energy = -299.23401408 Ry Harris-Foulkes estimate = -299.24384131 Ry estimated scf accuracy < 0.02189830 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18.2 secs total energy = -299.23913566 Ry Harris-Foulkes estimate = -299.23942168 Ry estimated scf accuracy < 0.00109738 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 6.1 total cpu time spent up to now is 21.8 secs total energy = -299.23946995 Ry Harris-Foulkes estimate = -299.23954576 Ry estimated scf accuracy < 0.00017249 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 24.5 secs total energy = -299.23950482 Ry Harris-Foulkes estimate = -299.23950966 Ry estimated scf accuracy < 0.00001268 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 3.9 total cpu time spent up to now is 27.2 secs total energy = -299.23950852 Ry Harris-Foulkes estimate = -299.23950876 Ry estimated scf accuracy < 0.00000092 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 3.6 total cpu time spent up to now is 30.0 secs total energy = -299.23950885 Ry Harris-Foulkes estimate = -299.23950888 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.9 total cpu time spent up to now is 32.9 secs total energy = -299.23950888 Ry Harris-Foulkes estimate = -299.23950889 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 3.1 total cpu time spent up to now is 35.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3381 PWs) bands (ev): -26.4449 -26.4449 -9.2716 -9.2716 -8.1872 -8.1872 -8.0732 -8.0732 -2.3507 -2.3507 -1.8097 -1.8097 -0.5495 -0.5495 -0.5410 -0.5410 -0.4437 -0.4437 -0.2579 -0.2579 0.1602 0.1602 0.2179 0.2179 0.3073 0.3073 0.4299 0.4299 0.5225 0.5225 0.6999 0.6999 3.8341 3.8341 7.3381 7.3381 7.3672 7.3672 8.3740 8.3740 8.4927 8.4927 8.5279 8.5279 9.3062 9.3062 9.5519 9.5519 11.0085 11.0085 11.4692 11.4694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1989 ( 3436 PWs) bands (ev): -26.4449 -26.4449 -9.2722 -9.2722 -8.1887 -8.1887 -8.0732 -8.0732 -2.1882 -2.1882 -1.9091 -1.9091 -0.5539 -0.5539 -0.5363 -0.5363 -0.4383 -0.4383 -0.2985 -0.2985 0.1638 0.1638 0.1937 0.1937 0.2226 0.2226 0.4423 0.4423 0.5162 0.5162 0.5683 0.5683 4.4822 4.4822 7.1040 7.1040 7.5559 7.5559 7.5861 7.5861 8.1178 8.1178 8.1621 8.1621 9.4872 9.4872 10.2917 10.2917 11.5916 11.5919 11.6839 11.6839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3398 PWs) bands (ev): -26.4426 -26.4426 -9.2826 -9.2826 -8.1918 -8.1918 -8.1039 -8.1039 -2.1974 -2.1974 -1.7992 -1.7992 -0.5108 -0.5108 -0.4954 -0.4954 -0.4420 -0.4420 -0.2272 -0.2272 0.1789 0.1789 0.1971 0.1971 0.3111 0.3111 0.4484 0.4484 0.4983 0.4983 0.7850 0.7850 4.1359 4.1359 6.1456 6.1456 6.9563 6.9563 7.1485 7.1485 8.0489 8.0489 8.0857 8.0857 10.1469 10.1469 10.3927 10.3927 11.4509 11.4509 12.0960 12.0961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1989 ( 3428 PWs) bands (ev): -26.4426 -26.4426 -9.2830 -9.2830 -8.1928 -8.1928 -8.1038 -8.1038 -2.0684 -2.0684 -1.8762 -1.8762 -0.5128 -0.5128 -0.4920 -0.4920 -0.4429 -0.4429 -0.2540 -0.2540 0.1510 0.1510 0.1983 0.1983 0.2889 0.2889 0.4649 0.4649 0.4951 0.4951 0.6420 0.6420 4.5808 4.5808 6.3244 6.3244 6.7259 6.7259 7.4155 7.4155 7.5534 7.5534 7.6568 7.6568 10.2075 10.2075 10.8005 10.8005 11.4335 11.4335 12.0237 12.0237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3422 PWs) bands (ev): -26.4380 -26.4380 -9.3074 -9.3074 -8.2195 -8.2195 -8.1401 -8.1401 -1.9192 -1.9192 -1.7831 -1.7831 -0.4608 -0.4608 -0.4443 -0.4443 -0.3196 -0.3196 -0.1223 -0.1223 0.2043 0.2043 0.2717 0.2717 0.3159 0.3159 0.3889 0.3889 0.5494 0.5494 0.9814 0.9814 4.4354 4.4354 4.7519 4.7519 5.7405 5.7405 6.7334 6.7334 7.2105 7.2105 7.4550 7.4550 10.0200 10.0200 10.9299 10.9299 12.0674 12.0674 12.5856 12.5856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1989 ( 3415 PWs) bands (ev): -26.4380 -26.4380 -9.3074 -9.3074 -8.2194 -8.2194 -8.1402 -8.1402 -1.8522 -1.8522 -1.8286 -1.8286 -0.4698 -0.4698 -0.4476 -0.4476 -0.3152 -0.3152 -0.1350 -0.1350 0.1944 0.1944 0.2745 0.2745 0.2981 0.2981 0.4130 0.4130 0.5657 0.5657 0.9054 0.9054 4.3543 4.3543 4.8511 4.8511 6.0584 6.0584 6.6691 6.6691 7.1278 7.1278 7.5082 7.5082 10.0380 10.0380 10.9727 10.9727 11.4563 11.4563 12.0504 12.0504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3446 PWs) bands (ev): -26.4357 -26.4357 -9.3210 -9.3210 -8.2432 -8.2432 -8.1452 -8.1452 -1.8402 -1.8402 -1.7410 -1.7410 -0.4481 -0.4481 -0.4293 -0.4293 -0.2411 -0.2411 -0.0349 -0.0349 0.2132 0.2132 0.2340 0.2340 0.3293 0.3293 0.4700 0.4700 0.8556 0.8556 0.9136 0.9136 3.6374 3.6374 4.6106 4.6106 6.0035 6.0035 6.5289 6.5289 6.5564 6.5564 7.2207 7.2207 9.7834 9.7834 11.2646 11.2646 11.5319 11.5319 13.3894 13.3894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1989 ( 3418 PWs) bands (ev): -26.4357 -26.4357 -9.3209 -9.3209 -8.2428 -8.2428 -8.1453 -8.1453 -1.8475 -1.8475 -1.7319 -1.7319 -0.4414 -0.4414 -0.4335 -0.4335 -0.2592 -0.2592 -0.0264 -0.0264 0.2182 0.2182 0.2300 0.2300 0.3160 0.3160 0.4759 0.4759 0.8744 0.8744 0.9089 0.9089 3.7526 3.7526 4.1807 4.1807 6.1156 6.1156 6.3329 6.3329 7.3185 7.3185 7.4959 7.4959 9.9672 9.9672 10.6521 10.6521 11.0710 11.0710 11.6595 11.6595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3410 PWs) bands (ev): -26.4391 -26.4391 -9.3005 -9.3005 -8.2045 -8.2045 -8.1406 -8.1406 -1.9817 -1.9817 -1.7872 -1.7872 -0.4815 -0.4815 -0.4431 -0.4431 -0.3678 -0.3678 -0.1562 -0.1562 0.1982 0.1982 0.2665 0.2665 0.2901 0.2901 0.3970 0.3970 0.5264 0.5264 0.9410 0.9410 4.5694 4.5694 5.1153 5.1153 5.8697 5.8697 6.5023 6.5023 7.1638 7.1638 7.8475 7.8475 10.5757 10.5757 11.1880 11.1880 11.6479 11.6479 12.3238 12.3238 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1989 ( 3416 PWs) bands (ev): -26.4391 -26.4391 -9.3006 -9.3006 -8.2048 -8.2048 -8.1406 -8.1406 -1.9239 -1.9239 -1.8163 -1.8163 -0.4805 -0.4805 -0.4514 -0.4514 -0.3595 -0.3595 -0.1701 -0.1701 0.1867 0.1867 0.2663 0.2663 0.2932 0.2932 0.4113 0.4113 0.5308 0.5308 0.8380 0.8380 4.5586 4.5586 5.0652 5.0652 6.3435 6.3435 6.5558 6.5558 7.2692 7.2692 7.5346 7.5346 10.6775 10.6775 11.0707 11.0707 11.4974 11.4974 11.7542 11.7542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3412 PWs) bands (ev): -26.4357 -26.4357 -9.3195 -9.3195 -8.2284 -8.2284 -8.1628 -8.1628 -1.8268 -1.8268 -1.7501 -1.7501 -0.4630 -0.4630 -0.4143 -0.4143 -0.2847 -0.2847 -0.0263 -0.0263 0.2242 0.2242 0.2587 0.2587 0.3294 0.3294 0.4355 0.4355 0.7364 0.7364 1.0591 1.0591 4.0161 4.0161 4.5233 4.5233 5.7154 5.7154 5.9831 5.9831 6.7168 6.7168 7.1761 7.1761 10.8687 10.8687 11.2505 11.2505 11.7837 11.7837 12.4966 12.4966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1989 ( 3411 PWs) bands (ev): -26.4357 -26.4357 -9.3194 -9.3194 -8.2281 -8.2281 -8.1628 -8.1628 -1.8211 -1.8211 -1.7481 -1.7481 -0.4610 -0.4610 -0.4179 -0.4179 -0.2861 -0.2861 -0.0371 -0.0371 0.2229 0.2229 0.2608 0.2608 0.3208 0.3208 0.4374 0.4374 0.7506 0.7506 1.0310 1.0310 4.0734 4.0734 4.2884 4.2884 5.8442 5.8442 6.1934 6.1934 6.9720 6.9720 7.1100 7.1100 10.5884 10.5884 11.2155 11.2155 11.5702 11.5702 12.1301 12.1301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3438 PWs) bands (ev): -26.4346 -26.4346 -9.3246 -9.3246 -8.2178 -8.2178 -8.1906 -8.1906 -1.8007 -1.8007 -1.7184 -1.7184 -0.4670 -0.4670 -0.3904 -0.3904 -0.3051 -0.3051 0.0173 0.0173 0.2352 0.2352 0.2960 0.2960 0.3399 0.3399 0.3991 0.3991 0.9326 0.9326 1.1211 1.1211 4.1600 4.1600 4.1805 4.1805 4.8524 4.8524 6.4912 6.4912 6.5094 6.5094 6.8100 6.8100 11.5522 11.5522 11.5633 11.5633 11.5766 11.5766 12.5022 12.5170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1989 ( 3429 PWs) bands (ev): -26.4346 -26.4346 -9.3245 -9.3245 -8.2174 -8.2174 -8.1905 -8.1905 -1.7979 -1.7979 -1.7159 -1.7159 -0.4613 -0.4613 -0.3890 -0.3890 -0.3067 -0.3067 0.0097 0.0097 0.2356 0.2356 0.2909 0.2909 0.3355 0.3355 0.3926 0.3926 0.9168 0.9168 1.1119 1.1119 4.0936 4.0936 4.1007 4.1007 5.1506 5.1506 6.3320 6.3320 6.7893 6.7893 6.7937 6.7937 11.0292 11.0292 11.0394 11.0394 12.2516 12.2516 12.7364 12.7364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1989 ( 3428 PWs) bands (ev): -26.4426 -26.4426 -9.2830 -9.2830 -8.1928 -8.1928 -8.1039 -8.1039 -2.0799 -2.0799 -1.8657 -1.8657 -0.5108 -0.5108 -0.4869 -0.4869 -0.4469 -0.4469 -0.2474 -0.2474 0.1623 0.1623 0.1976 0.1976 0.2868 0.2868 0.4540 0.4540 0.4938 0.4938 0.6391 0.6391 4.5535 4.5535 6.2181 6.2181 6.7880 6.7880 7.1525 7.1525 7.6848 7.6848 8.0628 8.0628 10.5021 10.5021 10.6895 10.6895 11.1233 11.1233 12.0786 12.0788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1989 ( 3415 PWs) bands (ev): -26.4380 -26.4380 -9.3074 -9.3074 -8.2194 -8.2194 -8.1403 -8.1403 -1.9132 -1.9132 -1.7727 -1.7727 -0.4575 -0.4575 -0.4450 -0.4450 -0.3250 -0.3250 -0.1194 -0.1194 0.2060 0.2060 0.2709 0.2709 0.3098 0.3098 0.4036 0.4036 0.5618 0.5618 0.9093 0.9093 4.4128 4.4128 4.4402 4.4402 6.2480 6.2480 6.5642 6.5642 7.6918 7.6918 7.7405 7.7405 10.2543 10.2543 10.5273 10.5273 10.9280 10.9280 11.4693 11.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1989 ( 3411 PWs) bands (ev): -26.4357 -26.4357 -9.3194 -9.3194 -8.2281 -8.2281 -8.1629 -8.1629 -1.8378 -1.8378 -1.7332 -1.7332 -0.4582 -0.4582 -0.4153 -0.4153 -0.2894 -0.2894 -0.0343 -0.0343 0.2268 0.2268 0.2561 0.2561 0.3227 0.3227 0.4353 0.4353 0.7440 0.7440 1.0541 1.0541 3.9803 3.9803 4.2715 4.2715 5.7971 5.7971 6.3503 6.3503 6.8386 6.8386 7.4007 7.4007 10.4604 10.4604 11.1027 11.1027 11.6032 11.6032 11.7379 11.7379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8980 ev ! total energy = -299.23950889 Ry Harris-Foulkes estimate = -299.23950889 Ry estimated scf accuracy < 9.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -83.67640027 Ry hartree contribution = 70.75863522 Ry xc contribution = -72.99499214 Ry ewald contribution = -213.32675169 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrxCdPx2.save init_run : 1.55s CPU 1.82s WALL ( 1 calls) electrons : 26.45s CPU 30.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.73s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 18.70s CPU 19.70s WALL ( 11 calls) sum_band : 5.27s CPU 6.76s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.13s WALL ( 11 calls) newd : 2.42s CPU 4.01s WALL ( 11 calls) mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 391 calls) cegterg : 17.81s CPU 18.05s WALL ( 187 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.99s WALL ( 187 calls) addusdens : 1.90s CPU 3.36s WALL ( 11 calls) Called by *egterg: h_psi : 10.41s CPU 10.67s WALL ( 963 calls) s_psi : 0.87s CPU 0.88s WALL ( 963 calls) g_psi : 0.02s CPU 0.02s WALL ( 759 calls) cdiaghg : 5.53s CPU 5.54s WALL ( 929 calls) cegterg:over : 0.50s CPU 0.52s WALL ( 759 calls) cegterg:upda : 0.55s CPU 0.46s WALL ( 759 calls) cegterg:last : 0.10s CPU 0.14s WALL ( 187 calls) cdiaghg:chol : 0.36s CPU 0.33s WALL ( 929 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 929 calls) cdiaghg:para : 0.30s CPU 0.32s WALL ( 1858 calls) Called by h_psi: h_psi:vloc : 8.38s CPU 8.61s WALL ( 963 calls) h_psi:vnl : 2.00s CPU 2.03s WALL ( 963 calls) add_vuspsi : 1.14s CPU 1.05s WALL ( 963 calls) General routines calbec : 1.17s CPU 1.28s WALL ( 1150 calls) fft : 0.37s CPU 0.39s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 8.20s CPU 8.35s WALL ( 130476 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 3.31s CPU 3.51s WALL ( 130899 calls) PWSCF : 31.30s CPU 38.24s WALL This run was terminated on: 16:43:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=