Program PWSCF v.5.1.1 starts on 28Jun2015 at 13:13:11 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 14 4 8177 930 144 Max 60 15 5 8188 968 154 Sum 2839 673 199 392771 45665 7153 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 1439.3931 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.012438 celldm(2)= 1.000000 celldm(3)= 3.231132 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 3.231132 ) 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 0.309489 ) PseudoPot. # 1 for Cd read from file: /home/autes/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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6155660 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6155660 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6155660 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6155660 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6155660 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6155660 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 16 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 0.1031630), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1031630), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1031630), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1031630), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1031630), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1031630), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1031630), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1031630), wk = 0.0816327 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 = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 392771 G-vectors FFT dimensions: ( 72, 72, 216) Smooth grid: 45665 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 280, 62) NL pseudopotentials 0.44 Mb ( 140, 204) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.06 Mb ( 8179) G-vector shells 0.03 Mb ( 4119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 280, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 51.99195, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 39.7 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 6.6 total cpu time spent up to now is 65.3 secs total energy = -334.51335045 Ry Harris-Foulkes estimate = -334.53399662 Ry estimated scf accuracy < 0.06750783 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.4 total cpu time spent up to now is 73.8 secs total energy = -334.51317676 Ry Harris-Foulkes estimate = -334.51758584 Ry estimated scf accuracy < 0.01816903 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 2.0 total cpu time spent up to now is 82.7 secs total energy = -334.51657735 Ry Harris-Foulkes estimate = -334.51736782 Ry estimated scf accuracy < 0.00315220 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-06, avg # of iterations = 4.6 total cpu time spent up to now is 95.7 secs total energy = -334.51746885 Ry Harris-Foulkes estimate = -334.51755017 Ry estimated scf accuracy < 0.00107921 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 2.0 total cpu time spent up to now is 107.5 secs total energy = -334.51758109 Ry Harris-Foulkes estimate = -334.51757153 Ry estimated scf accuracy < 0.00009740 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 116.8 secs total energy = -334.51759960 Ry Harris-Foulkes estimate = -334.51759744 Ry estimated scf accuracy < 0.00000893 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.4 total cpu time spent up to now is 126.6 secs total energy = -334.51759778 Ry Harris-Foulkes estimate = -334.51760036 Ry estimated scf accuracy < 0.00001445 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.6 total cpu time spent up to now is 138.0 secs total energy = -334.51759639 Ry Harris-Foulkes estimate = -334.51759889 Ry estimated scf accuracy < 0.00000608 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.4 total cpu time spent up to now is 147.0 secs total energy = -334.51759754 Ry Harris-Foulkes estimate = -334.51759751 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 160.9 secs total energy = -334.51759762 Ry Harris-Foulkes estimate = -334.51759765 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 171.0 secs total energy = -334.51759769 Ry Harris-Foulkes estimate = -334.51759767 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 2.4 total cpu time spent up to now is 180.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5673 PWs) bands (ev): -8.0063 -8.0063 -7.8272 -7.8272 -7.5181 -7.5181 -7.2873 -7.2873 -3.7898 -3.7898 -3.7895 -3.7895 -3.7510 -3.7510 -3.7478 -3.7478 -3.1744 -3.1744 -3.1685 -3.1685 -3.0581 -3.0581 -3.0578 -3.0578 -3.0215 -3.0215 -3.0164 -3.0164 0.3103 0.3103 1.0640 1.0640 2.2601 2.2601 3.0667 3.0667 3.4868 3.4868 3.5786 3.5786 3.7206 3.7206 4.0285 4.0285 4.1740 4.1740 4.2916 4.2916 4.2931 4.2931 4.4482 4.4482 6.6112 6.6112 7.7772 7.7772 8.5426 8.5426 8.6479 8.6479 10.1875 10.1878 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 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 0.1032 ( 5685 PWs) bands (ev): -7.9735 -7.9735 -7.8895 -7.8895 -7.4431 -7.4431 -7.3332 -7.3332 -3.7897 -3.7897 -3.7895 -3.7895 -3.7502 -3.7502 -3.7486 -3.7486 -3.1729 -3.1729 -3.1699 -3.1699 -3.0580 -3.0580 -3.0579 -3.0579 -3.0202 -3.0202 -3.0176 -3.0176 0.4460 0.4460 0.7966 0.7966 2.5747 2.5747 2.9501 2.9501 3.5686 3.5686 3.6035 3.6035 3.7267 3.7267 4.0097 4.0097 4.0531 4.0531 4.1180 4.1180 4.3515 4.3515 4.4212 4.4212 6.9493 6.9493 7.5145 7.5145 8.5707 8.5707 8.6248 8.6248 10.2151 10.2157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5679 PWs) bands (ev): -7.9059 -7.9059 -7.7362 -7.7362 -7.4821 -7.4821 -7.2733 -7.2733 -3.7750 -3.7748 -3.7736 -3.7734 -3.7302 -3.7298 -3.7275 -3.7272 -3.1481 -3.1480 -3.1457 -3.1457 -3.0533 -3.0533 -3.0492 -3.0492 -3.0132 -3.0132 -3.0090 -3.0090 0.4019 0.4032 0.9425 0.9447 2.2837 2.2864 2.6776 2.6850 2.9617 2.9934 3.1395 3.1732 3.3088 3.3093 3.7489 3.7708 3.8024 3.8108 3.9876 4.0057 4.0559 4.0650 4.3667 4.3690 7.2802 7.2909 7.7132 7.7253 9.1697 9.2147 9.2427 9.2825 9.9685 9.9798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1032 ( 5672 PWs) bands (ev): -7.8754 -7.8753 -7.7964 -7.7964 -7.4123 -7.4123 -7.3138 -7.3138 -3.7746 -3.7745 -3.7739 -3.7738 -3.7295 -3.7292 -3.7281 -3.7280 -3.1475 -3.1474 -3.1463 -3.1463 -3.0524 -3.0524 -3.0504 -3.0503 -3.0121 -3.0120 -3.0100 -3.0099 0.5116 0.5125 0.7739 0.7746 2.4156 2.4161 2.5999 2.6028 3.0204 3.0351 3.1095 3.1244 3.4294 3.4332 3.6651 3.6701 3.8245 3.8390 3.9267 3.9532 4.1264 4.1280 4.2707 4.2737 7.4132 7.4180 7.6275 7.6340 9.1992 9.2218 9.2400 9.2569 10.0192 10.0253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5700 PWs) bands (ev): -7.6556 -7.6556 -7.5185 -7.5184 -7.3981 -7.3981 -7.2477 -7.2477 -3.7623 -3.7621 -3.7607 -3.7606 -3.6656 -3.6645 -3.6531 -3.6522 -3.1248 -3.1245 -3.1197 -3.1195 -3.0016 -3.0016 -2.9942 -2.9939 -2.9886 -2.9875 -2.9798 -2.9786 0.4798 0.5016 0.5879 0.6136 1.5188 1.5359 1.8294 1.8928 2.2494 2.3191 2.6687 2.7001 2.9947 3.0032 3.1797 3.1990 3.3386 3.3463 3.6515 3.7324 3.8929 3.9668 4.3116 4.3280 6.9931 7.0294 7.3520 7.3972 9.1151 9.1207 9.6358 9.6415 10.4651 10.4652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1032 ( 5690 PWs) bands (ev): -7.6324 -7.6324 -7.5711 -7.5710 -7.3422 -7.3422 -7.2742 -7.2742 -3.7618 -3.7617 -3.7611 -3.7610 -3.6623 -3.6616 -3.6560 -3.6555 -3.1234 -3.1233 -3.1209 -3.1208 -2.9989 -2.9989 -2.9952 -2.9950 -2.9871 -2.9865 -2.9827 -2.9821 0.5082 0.5198 0.5631 0.5745 1.6075 1.6222 1.7826 1.8016 2.3217 2.3418 2.5148 2.5348 3.0466 3.0674 3.1489 3.1670 3.4489 3.4576 3.6302 3.6635 4.0172 4.0409 4.2249 4.2334 7.0853 7.1019 7.2677 7.2909 9.2364 9.2386 9.5027 9.5042 10.4900 10.4950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5702 PWs) bands (ev): -7.4115 -7.4115 -7.3317 -7.3311 -7.3257 -7.3251 -7.2437 -7.2437 -3.7595 -3.7594 -3.7583 -3.7582 -3.6034 -3.6019 -3.5950 -3.5937 -3.1248 -3.1247 -3.1208 -3.1206 -2.9778 -2.9773 -2.9762 -2.9757 -2.9018 -2.9002 -2.8849 -2.8833 0.1569 0.1570 0.2853 0.2891 0.9770 1.0532 1.1224 1.2122 2.0683 2.1376 2.4013 2.5104 2.7191 2.8324 2.9398 3.0384 3.2132 3.2649 3.5266 3.5477 3.8592 3.9036 4.2416 4.2537 6.4343 6.4637 6.8025 6.8323 9.0102 9.0190 9.3696 9.3697 10.2267 10.2314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1032 ( 5692 PWs) bands (ev): -7.4005 -7.4005 -7.3703 -7.3702 -7.2862 -7.2862 -7.2552 -7.2551 -3.7591 -3.7591 -3.7586 -3.7585 -3.6009 -3.6002 -3.5967 -3.5961 -3.1237 -3.1237 -3.1217 -3.1216 -2.9773 -2.9771 -2.9765 -2.9763 -2.8972 -2.8964 -2.8887 -2.8880 0.1916 0.1917 0.2581 0.2599 1.0056 1.0381 1.0924 1.1249 2.2068 2.2352 2.3823 2.4234 2.8091 2.8365 2.9465 2.9753 3.2565 3.2763 3.4521 3.4576 3.9487 3.9630 4.1394 4.1454 6.5756 6.5878 6.7676 6.7835 9.0656 9.0660 9.2328 9.2350 10.0889 10.0899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5688 PWs) bands (ev): -7.7297 -7.7297 -7.5811 -7.5811 -7.4219 -7.4219 -7.2535 -7.2535 -3.7604 -3.7602 -3.7577 -3.7575 -3.6898 -3.6888 -3.6790 -3.6782 -3.1171 -3.1169 -3.1169 -3.1165 -3.0363 -3.0361 -3.0254 -3.0251 -2.9913 -2.9905 -2.9871 -2.9864 0.5255 0.5292 0.6902 0.6942 1.9859 2.0157 2.0363 2.0434 2.3236 2.3650 2.6894 2.7642 2.8670 2.9964 3.2953 3.3117 3.5364 3.6073 3.7125 3.7419 3.8126 3.8279 4.2124 4.2140 7.4331 7.4409 7.6166 7.6249 9.7125 9.7314 9.9384 9.9680 10.0261 10.0281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1032 ( 5675 PWs) bands (ev): -7.7040 -7.7040 -7.6364 -7.6364 -7.3616 -7.3616 -7.2842 -7.2842 -3.7603 -3.7602 -3.7577 -3.7577 -3.6871 -3.6865 -3.6814 -3.6810 -3.1171 -3.1170 -3.1167 -3.1166 -3.0341 -3.0340 -3.0276 -3.0274 -2.9910 -2.9907 -2.9872 -2.9868 0.5679 0.5698 0.6504 0.6524 1.9925 2.0059 2.0312 2.0351 2.3851 2.3993 2.5766 2.6018 3.0374 3.1035 3.2750 3.2809 3.5158 3.5738 3.6367 3.6705 3.9394 3.9538 4.1743 4.1786 7.4778 7.4799 7.5710 7.5771 9.7030 9.7073 9.8646 9.8672 10.1023 10.1086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5687 PWs) bands (ev): -7.4769 -7.4768 -7.3761 -7.3760 -7.3410 -7.3409 -7.2388 -7.2388 -3.7434 -3.7431 -3.7405 -3.7402 -3.6317 -3.6300 -3.6218 -3.6202 -3.1000 -3.0994 -3.0975 -3.0969 -2.9936 -2.9930 -2.9901 -2.9895 -2.9444 -2.9416 -2.9289 -2.9264 0.3168 0.3199 0.4657 0.4684 1.2514 1.2901 1.4415 1.4808 1.9918 2.0345 2.3431 2.3759 2.5936 2.6921 2.7036 2.8079 3.1878 3.3096 3.4586 3.5938 3.7276 3.8245 4.0040 4.0464 6.9862 6.9986 7.3131 7.3208 9.5406 9.5577 9.9933 10.0857 10.2432 10.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1032 ( 5686 PWs) bands (ev): -7.4615 -7.4614 -7.4198 -7.4198 -7.2969 -7.2969 -7.2546 -7.2545 -3.7429 -3.7428 -3.7409 -3.7407 -3.6288 -3.6279 -3.6237 -3.6230 -3.0994 -3.0991 -3.0978 -3.0975 -2.9931 -2.9928 -2.9902 -2.9899 -2.9400 -2.9386 -2.9321 -2.9309 0.3474 0.3525 0.4218 0.4279 1.2948 1.3113 1.3983 1.4234 2.0889 2.1288 2.3172 2.3677 2.5944 2.6822 2.7021 2.7847 3.1547 3.2637 3.3651 3.4501 3.8602 3.8899 4.0408 4.0591 7.0766 7.0913 7.2411 7.2510 9.5974 9.6118 9.8215 9.8271 10.3139 10.3532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5690 PWs) bands (ev): -7.3344 -7.3344 -7.3047 -7.3046 -7.2808 -7.2807 -7.2488 -7.2488 -3.7344 -3.7332 -3.7332 -3.7320 -3.6040 -3.6037 -3.5998 -3.5995 -3.0945 -3.0938 -3.0925 -3.0918 -2.9789 -2.9786 -2.9771 -2.9769 -2.8992 -2.8991 -2.8923 -2.8921 0.1685 0.1858 0.2196 0.2427 1.0242 1.0672 1.1627 1.2059 2.1030 2.1361 2.1467 2.2230 2.3153 2.4702 2.4972 2.5628 3.1541 3.2425 3.3732 3.5601 3.6933 3.8694 3.9068 3.9955 6.7821 6.8008 7.0171 7.0313 9.4689 9.5292 9.8120 9.9179 10.1600 10.3426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1032 ( 5715 PWs) bands (ev): -7.3295 -7.3295 -7.3162 -7.3161 -7.2688 -7.2687 -7.2544 -7.2543 -3.7340 -3.7334 -3.7331 -3.7324 -3.6029 -3.6028 -3.6008 -3.6007 -3.0939 -3.0935 -3.0929 -3.0924 -2.9785 -2.9783 -2.9776 -2.9775 -2.8975 -2.8974 -2.8938 -2.8938 0.1912 0.2008 0.2182 0.2291 1.0494 1.0667 1.1134 1.1391 2.0621 2.0890 2.1820 2.1947 2.4532 2.5114 2.5623 2.6356 3.1554 3.2767 3.2832 3.4468 3.7270 3.8308 3.8948 3.9581 6.8701 6.8849 6.9895 6.9910 9.5695 9.6155 9.7035 9.7387 10.1372 10.2092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5718 PWs) bands (ev): -7.3102 -7.3101 -7.2842 -7.2840 -7.2687 -7.2685 -7.2450 -7.2450 -3.6951 -3.6948 -3.6900 -3.6896 -3.6301 -3.6280 -3.6278 -3.6258 -3.0468 -3.0453 -3.0403 -3.0388 -2.9878 -2.9871 -2.9855 -2.9848 -2.9380 -2.9343 -2.9338 -2.9303 0.2489 0.2568 0.3172 0.3295 1.2138 1.2346 1.3916 1.4048 1.6864 1.8149 1.8583 1.8991 2.1345 2.2400 2.3066 2.3442 2.9389 2.9914 3.4442 3.4644 3.5980 3.6332 3.8095 3.8866 7.1372 7.1889 7.2678 7.3306 9.5768 9.5838 9.9519 10.0162 10.2969 10.3496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1032 ( 5704 PWs) bands (ev): -7.3058 -7.3058 -7.2942 -7.2941 -7.2592 -7.2591 -7.2488 -7.2487 -3.6939 -3.6937 -3.6911 -3.6909 -3.6290 -3.6281 -3.6277 -3.6267 -3.0453 -3.0445 -3.0412 -3.0405 -2.9878 -2.9874 -2.9851 -2.9848 -2.9360 -2.9341 -2.9339 -2.9321 0.2657 0.2692 0.3010 0.3075 1.2564 1.2599 1.3747 1.3810 1.7435 1.7937 1.8616 1.9395 2.1092 2.1798 2.2144 2.2544 3.0912 3.1218 3.4155 3.4469 3.6118 3.6564 3.7866 3.8224 7.1500 7.1750 7.2128 7.2445 9.7481 9.7669 10.1686 10.2005 10.2464 10.2496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8833 ev ! total energy = -334.51759772 Ry Harris-Foulkes estimate = -334.51759769 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.90178639 Ry hartree contribution = 93.67895775 Ry xc contribution = -108.98726869 Ry ewald contribution = -193.30750040 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdI2.save init_run : 7.37s CPU 16.10s WALL ( 1 calls) electrons : 138.88s CPU 143.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 3.36s WALL ( 1 calls) potinit : 0.78s CPU 2.08s WALL ( 1 calls) Called by electrons: c_bands : 88.83s CPU 89.38s WALL ( 13 calls) sum_band : 30.19s CPU 30.52s WALL ( 13 calls) v_of_rho : 0.73s CPU 1.48s WALL ( 13 calls) v_h : 0.05s CPU 0.05s WALL ( 13 calls) v_xc : 0.68s CPU 1.11s WALL ( 13 calls) newd : 19.56s CPU 19.76s WALL ( 13 calls) mix_rho : 0.58s CPU 1.35s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.28s WALL ( 432 calls) cegterg : 84.16s CPU 84.57s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.64s WALL ( 208 calls) addusdens : 8.39s CPU 8.40s WALL ( 13 calls) Called by *egterg: h_psi : 46.94s CPU 48.27s WALL ( 849 calls) s_psi : 6.77s CPU 6.81s WALL ( 849 calls) g_psi : 0.10s CPU 0.09s WALL ( 625 calls) cdiaghg : 19.44s CPU 19.33s WALL ( 817 calls) cegterg:over : 5.62s CPU 5.47s WALL ( 625 calls) cegterg:upda : 1.42s CPU 1.65s WALL ( 625 calls) cegterg:last : 0.73s CPU 0.80s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 34.81s CPU 35.27s WALL ( 849 calls) h_psi:vnl : 12.08s CPU 12.90s WALL ( 849 calls) add_vuspsi : 5.09s CPU 5.31s WALL ( 849 calls) General routines calbec : 9.52s CPU 10.00s WALL ( 1057 calls) fft : 1.82s CPU 2.90s WALL ( 397 calls) ffts : 0.05s CPU 0.09s WALL ( 104 calls) fftw : 35.48s CPU 35.02s WALL ( 162052 calls) interpolate : 0.55s CPU 0.61s WALL ( 104 calls) Parallel routines fft_scatter : 28.42s CPU 27.91s WALL ( 162553 calls) PWSCF : 2m35.14s CPU 3m26.69s WALL This run was terminated on: 13:16:36 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=