Program PWSCF v.5.1.1 starts on 17Jul2015 at 23:30:55 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 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 56 14 4 3814 472 74 Max 58 15 5 3818 493 81 Sum 2713 673 199 183151 23007 3693 bravais-lattice index = 14 lattice parameter (alat) = 7.8159 a.u. unit-cell volume = 671.1272 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 40.0000 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)= 7.815907 celldm(2)= 1.000000 celldm(3)= 1.623066 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 1.623066 ) 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 0.616118 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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 ) ( -0.8115329 ) 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 ) ( -0.8115329 ) 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 ) ( -0.8115329 ) 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 ) ( -0.8115329 ) 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 ) ( -0.8115329 ) 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 ) ( -0.8115329 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1540295), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3080590), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1540295), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3080590), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1540295), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3080590), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1540295), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3080590), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1540295), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3080590), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1540295), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3080590), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1540295), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3080590), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1540295), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3080590), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 183151 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 23007 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 132, 44) NL pseudopotentials 0.14 Mb ( 66, 136) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3815) G-vector shells 0.01 Mb ( 1675) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 132, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 35.99221, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 40.7 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 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 = 4.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.1 secs total energy = -242.76994234 Ry Harris-Foulkes estimate = -242.81671870 Ry estimated scf accuracy < 0.14849479 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 1.5 total cpu time spent up to now is 57.7 secs total energy = -242.76443063 Ry Harris-Foulkes estimate = -242.77844715 Ry estimated scf accuracy < 0.03824774 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 4.4 total cpu time spent up to now is 64.7 secs total energy = -242.77376531 Ry Harris-Foulkes estimate = -242.77478884 Ry estimated scf accuracy < 0.00377940 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.05E-05, avg # of iterations = 5.1 total cpu time spent up to now is 71.0 secs total energy = -242.77442218 Ry Harris-Foulkes estimate = -242.77453600 Ry estimated scf accuracy < 0.00144187 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 75.4 secs total energy = -242.77457738 Ry Harris-Foulkes estimate = -242.77456162 Ry estimated scf accuracy < 0.00001784 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 4.2 total cpu time spent up to now is 83.1 secs total energy = -242.77461085 Ry Harris-Foulkes estimate = -242.77461082 Ry estimated scf accuracy < 0.00002943 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.5 secs total energy = -242.77461242 Ry Harris-Foulkes estimate = -242.77461228 Ry estimated scf accuracy < 0.00000799 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 3.2 total cpu time spent up to now is 93.3 secs total energy = -242.77461684 Ry Harris-Foulkes estimate = -242.77461709 Ry estimated scf accuracy < 0.00000775 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 97.2 secs total energy = -242.77461755 Ry Harris-Foulkes estimate = -242.77461719 Ry estimated scf accuracy < 0.00000162 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 3.3 total cpu time spent up to now is 102.6 secs total energy = -242.77461869 Ry Harris-Foulkes estimate = -242.77461833 Ry estimated scf accuracy < 0.00000039 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 108.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2863 PWs) bands (ev): -6.7950 -6.7950 -6.3651 -6.3651 -2.4109 -2.4109 -2.3893 -2.3893 -2.3502 -2.3502 -1.9887 -1.9887 -1.8858 -1.8858 -1.7236 -1.7236 -1.5718 -1.5718 -1.5582 -1.5582 -1.4056 -1.4056 -1.1017 -1.1017 1.1938 1.1938 4.7798 4.7798 4.8195 4.8195 5.5120 5.5120 5.5634 5.5634 5.5769 5.5769 6.7890 6.7890 8.3439 8.3439 11.7991 11.7991 12.1429 12.1436 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 0.0000 0.0000 k = 0.0000 0.0000 0.1540 ( 2882 PWs) bands (ev): -6.7305 -6.7305 -6.4255 -6.4255 -2.4038 -2.4038 -2.3610 -2.3610 -2.3529 -2.3529 -2.0657 -2.0657 -1.8663 -1.8663 -1.7335 -1.7335 -1.5577 -1.5577 -1.5347 -1.5347 -1.4269 -1.4269 -1.3157 -1.3157 1.8141 1.8141 4.5325 4.5325 4.8851 4.8851 4.9250 4.9250 5.4287 5.4287 5.4601 5.4601 7.6730 7.6730 8.4221 8.4221 11.7355 11.7355 12.0741 12.0744 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 0.0000 0.0000 k = 0.0000 0.0000-0.3081 ( 2834 PWs) bands (ev): -6.5760 -6.5760 -6.5760 -6.5760 -2.3842 -2.3842 -2.3842 -2.3842 -2.2313 -2.2313 -2.2313 -2.2313 -1.8013 -1.8013 -1.8013 -1.8013 -1.5039 -1.5039 -1.5039 -1.5039 -1.4795 -1.4795 -1.4795 -1.4795 3.1061 3.1061 3.1061 3.1061 5.1491 5.1491 5.1491 5.1491 5.1869 5.1869 5.1869 5.1869 8.4195 8.4195 8.4195 8.4195 11.7265 11.7266 11.7266 11.7268 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 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2839 PWs) bands (ev): -6.7244 -6.7244 -6.3356 -6.3336 -2.4036 -2.3811 -2.3545 -2.3531 -2.3137 -2.3099 -2.0731 -1.8771 -1.8580 -1.8413 -1.7358 -1.6817 -1.5761 -1.5547 -1.5538 -1.5467 -1.4197 -1.4133 -1.1289 -1.0139 1.3254 1.3403 4.0202 4.0489 4.5505 4.5526 4.5781 4.5904 5.3575 5.3856 5.4148 5.4358 7.7242 7.7354 9.0407 9.0534 11.3996 11.4114 12.2314 12.2761 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 0.0000 0.0000 k = 0.0000 0.1650 0.1540 ( 2857 PWs) bands (ev): -6.6650 -6.6649 -6.3891 -6.3876 -2.3840 -2.3747 -2.3403 -2.3377 -2.3193 -2.2976 -2.1320 -1.9744 -1.8372 -1.8224 -1.7232 -1.6957 -1.5694 -1.5334 -1.5312 -1.5261 -1.4518 -1.4359 -1.3148 -1.2172 1.8849 1.8942 4.0271 4.0312 4.2204 4.2514 4.6694 4.6768 5.1207 5.1422 5.2754 5.2926 8.2566 8.2680 9.1119 9.1242 11.3636 11.3823 11.8020 11.8208 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 0.0000 0.0000 k = 0.0000 0.1650-0.3081 ( 2874 PWs) bands (ev): -6.5242 -6.5242 -6.5235 -6.5235 -2.3558 -2.3558 -2.3498 -2.3498 -2.2564 -2.2564 -2.1644 -2.1644 -1.7742 -1.7742 -1.7597 -1.7597 -1.5394 -1.5394 -1.4935 -1.4935 -1.4593 -1.4593 -1.4307 -1.4307 3.0016 3.0016 3.0082 3.0082 4.5995 4.5995 4.6414 4.6414 4.9629 4.9629 4.9751 4.9751 9.0262 9.0262 9.0440 9.0440 11.1829 11.1829 11.1878 11.1878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2852 PWs) bands (ev): -6.5569 -6.5565 -6.2754 -6.2723 -2.3895 -2.3458 -2.2831 -2.2177 -2.2175 -2.1806 -2.1238 -1.8165 -1.7786 -1.7527 -1.6567 -1.6438 -1.5657 -1.5388 -1.5007 -1.4790 -1.4257 -1.4042 -1.0803 -0.9116 1.5919 1.6245 2.8454 2.8684 3.3188 3.3455 4.0668 4.0749 4.9095 4.9606 5.0856 5.1058 8.7747 8.7949 9.5841 9.5898 11.0177 11.0294 11.8157 11.8603 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 0.0000 0.0000 k = 0.0000 0.3299 0.1540 ( 2861 PWs) bands (ev): -6.5113 -6.5113 -6.3118 -6.3093 -2.3697 -2.3350 -2.2903 -2.2368 -2.1863 -2.1846 -2.1473 -1.9018 -1.7518 -1.7465 -1.6609 -1.6405 -1.5590 -1.5178 -1.4976 -1.4545 -1.4368 -1.4179 -1.2180 -1.0765 1.8554 1.8735 2.8584 2.8681 3.3624 3.3993 4.2035 4.2130 4.8400 4.8515 4.9212 4.9413 8.8287 8.8302 9.6910 9.6971 11.0459 11.0874 11.3437 11.3540 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 0.0000 0.0000 k = 0.0000 0.3299-0.3081 ( 2888 PWs) bands (ev): -6.4071 -6.4071 -6.4061 -6.4061 -2.3118 -2.3118 -2.3081 -2.3081 -2.1753 -2.1753 -2.0689 -2.0689 -1.7062 -1.7062 -1.6882 -1.6882 -1.5315 -1.5315 -1.4709 -1.4709 -1.3789 -1.3789 -1.3160 -1.3160 2.3614 2.3614 2.3654 2.3654 4.1762 4.1762 4.2085 4.2085 4.5483 4.5483 4.5628 4.5628 9.3704 9.3704 9.3741 9.3741 10.9886 10.9886 10.9903 10.9903 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2874 PWs) bands (ev): -6.4038 -6.4031 -6.2444 -6.2423 -2.3668 -2.3467 -2.2161 -2.1708 -2.1229 -2.1173 -1.9596 -1.8341 -1.7278 -1.7120 -1.5998 -1.5774 -1.5303 -1.5179 -1.4450 -1.4089 -1.2890 -1.2239 -1.0547 -0.9106 1.4766 1.4908 2.1708 2.1829 2.8571 2.8786 3.7195 3.7234 4.3675 4.4036 4.8344 4.8425 9.2444 9.2573 9.4614 9.4631 10.7343 10.7347 11.8942 11.9210 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 0.0000 0.0000 k = 0.0000 0.4949 0.1540 ( 2861 PWs) bands (ev): -6.3752 -6.3748 -6.2621 -6.2605 -2.3504 -2.3334 -2.2457 -2.2207 -2.0876 -2.0872 -1.9843 -1.8869 -1.7121 -1.7112 -1.6254 -1.6055 -1.5097 -1.5034 -1.4450 -1.4092 -1.2571 -1.2149 -1.0979 -0.9860 1.4103 1.4197 1.9362 1.9421 3.3527 3.3760 3.8693 3.8739 4.5171 4.5356 4.6544 4.6626 8.8942 8.8989 9.5204 9.5220 11.1099 11.1226 11.2155 11.2203 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 0.0000 0.0000 k = 0.0000 0.4949-0.3081 ( 2870 PWs) bands (ev): -6.3131 -6.3131 -6.3126 -6.3126 -2.2983 -2.2983 -2.2959 -2.2959 -2.0378 -2.0378 -1.9991 -1.9991 -1.6791 -1.6791 -1.6630 -1.6630 -1.4740 -1.4740 -1.4489 -1.4489 -1.1729 -1.1729 -1.1400 -1.1400 1.5552 1.5552 1.5602 1.5602 4.2087 4.2087 4.2213 4.2213 4.2529 4.2529 4.2611 4.2611 9.1011 9.1011 9.1024 9.1024 10.9542 10.9542 10.9557 10.9557 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2866 PWs) bands (ev): -6.6051 -6.6049 -6.2908 -6.2878 -2.3948 -2.3400 -2.3024 -2.2764 -2.2531 -2.2161 -2.1111 -1.8292 -1.7961 -1.7666 -1.6827 -1.6618 -1.5610 -1.5587 -1.5196 -1.5090 -1.4346 -1.4039 -1.0960 -0.9366 1.5365 1.5649 3.2905 3.3277 3.5184 3.5192 4.1249 4.1499 5.0436 5.0580 5.0764 5.1283 8.6408 8.6562 9.8447 9.8452 11.1096 11.1297 11.6297 11.6498 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 0.0000 0.0000 k = 0.1429 0.2474 0.1540 ( 2855 PWs) bands (ev): -6.5552 -6.5552 -6.3323 -6.3300 -2.3751 -2.3303 -2.2898 -2.2815 -2.2520 -2.2068 -2.1506 -1.9173 -1.7722 -1.7592 -1.6712 -1.6644 -1.5529 -1.5481 -1.5000 -1.4900 -1.4573 -1.4213 -1.2497 -1.1150 1.9249 1.9407 3.2485 3.2501 3.5532 3.5973 4.1899 4.2025 4.8801 4.8914 4.9652 4.9731 8.8868 8.8934 9.8986 9.9026 11.1276 11.1778 11.2999 11.3026 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 0.0000 0.0000 k = 0.1429 0.2474-0.3081 ( 2882 PWs) bands (ev): -6.4397 -6.4397 -6.4386 -6.4386 -2.3268 -2.3268 -2.2962 -2.2962 -2.2279 -2.2279 -2.0917 -2.0917 -1.7179 -1.7179 -1.7031 -1.7031 -1.5475 -1.5475 -1.4788 -1.4788 -1.4201 -1.4201 -1.3457 -1.3457 2.6255 2.6255 2.6316 2.6316 4.2592 4.2592 4.2954 4.2954 4.5094 4.5094 4.5645 4.5645 9.6037 9.6037 9.6422 9.6422 10.9053 10.9053 10.9459 10.9459 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 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2873 PWs) bands (ev): -6.4417 -6.4409 -6.2492 -6.2460 -2.3745 -2.3219 -2.2338 -2.1981 -2.1549 -2.1010 -2.0621 -1.8004 -1.7372 -1.7000 -1.6272 -1.5674 -1.5497 -1.5148 -1.4636 -1.4246 -1.4113 -1.2986 -1.0228 -0.8658 1.6238 1.6517 2.4845 2.4937 2.9308 2.9662 3.4549 3.4815 4.5505 4.5834 4.6095 4.6401 9.5179 9.5257 10.1427 10.1556 10.7994 10.8093 11.6520 11.6983 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 0.0000 0.0000 k = 0.1429 0.4124 0.1540 ( 2865 PWs) bands (ev): -6.4083 -6.4079 -6.2718 -6.2693 -2.3568 -2.3102 -2.2434 -2.2151 -2.1574 -2.1110 -2.0578 -1.8734 -1.7045 -1.6950 -1.6385 -1.5836 -1.5446 -1.5062 -1.4701 -1.4275 -1.3638 -1.2979 -1.1049 -0.9790 1.6482 1.6643 2.2850 2.2910 3.3285 3.3639 3.6223 3.6594 4.3896 4.4037 4.6760 4.6992 9.3190 9.3216 10.1688 10.1774 10.9491 10.9916 11.4246 11.4507 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 0.0000 0.0000 k = 0.1429 0.4124-0.3081 ( 2854 PWs) bands (ev): -6.3350 -6.3350 -6.3334 -6.3334 -2.3109 -2.3109 -2.2568 -2.2568 -2.1351 -2.1351 -1.9958 -1.9958 -1.6764 -1.6764 -1.6369 -1.6369 -1.5186 -1.5186 -1.4506 -1.4506 -1.2787 -1.2787 -1.1616 -1.1616 1.8832 1.8832 1.8919 1.8919 3.8934 3.8934 3.9389 3.9389 4.3156 4.3156 4.3479 4.3479 9.6037 9.6037 9.6428 9.6428 11.1400 11.1400 11.1640 11.1640 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 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2874 PWs) bands (ev): -6.3529 -6.3523 -6.2457 -6.2444 -2.3592 -2.3272 -2.1950 -2.1798 -2.1546 -2.0370 -1.9683 -1.7995 -1.7262 -1.6981 -1.5917 -1.5430 -1.5211 -1.5003 -1.4489 -1.4017 -1.1756 -1.1564 -1.0094 -0.9490 1.5207 1.5293 2.0383 2.0507 2.9001 2.9017 3.3798 3.4222 4.1595 4.1642 4.4346 4.4348 9.7785 9.7786 10.0862 10.0903 10.5497 10.5523 11.9842 12.0094 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 0.0000 0.0000 k = 0.1429 0.5774 0.1540 ( 2882 PWs) bands (ev): -6.3317 -6.3314 -6.2557 -6.2547 -2.3427 -2.3153 -2.2172 -2.2161 -2.1213 -2.0454 -1.9807 -1.8712 -1.6891 -1.6869 -1.6122 -1.5762 -1.5153 -1.4856 -1.4499 -1.4079 -1.1701 -1.1348 -1.0285 -0.9688 1.4152 1.4210 1.7947 1.8041 3.1994 3.2055 3.7179 3.7619 4.1672 4.1750 4.4415 4.4480 9.3672 9.3694 10.0816 10.0823 11.1663 11.1795 11.2391 11.2652 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 0.0000 0.0000 k = 0.1429 0.5774-0.3081 ( 2858 PWs) bands (ev): -6.2888 -6.2888 -6.2870 -6.2870 -2.3054 -2.3054 -2.2514 -2.2514 -2.0744 -2.0744 -1.9601 -1.9601 -1.6626 -1.6626 -1.6287 -1.6287 -1.4879 -1.4879 -1.4366 -1.4366 -1.1397 -1.1397 -1.0184 -1.0184 1.4680 1.4680 1.4796 1.4796 3.6763 3.6763 3.7176 3.7176 4.3699 4.3699 4.3934 4.3934 9.4644 9.4644 9.5006 9.5006 11.1776 11.1776 11.1920 11.1920 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 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2884 PWs) bands (ev): -6.3267 -6.3251 -6.2525 -6.2498 -2.3488 -2.3173 -2.1783 -2.1770 -2.1620 -2.0661 -1.9349 -1.8266 -1.7036 -1.6884 -1.5875 -1.5157 -1.5048 -1.5037 -1.4351 -1.4237 -1.2046 -1.1144 -0.9933 -0.8696 1.7062 1.7244 2.0385 2.0514 2.6454 2.6573 3.3405 3.3944 4.0238 4.0346 4.0477 4.0941 10.3188 10.3199 10.3578 10.3694 10.7724 10.7876 12.2280 12.2754 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 0.0000 0.0000 k = 0.2857 0.4949 0.1540 ( 2874 PWs) bands (ev): -6.3100 -6.3090 -6.2575 -6.2554 -2.3329 -2.3051 -2.1887 -2.1841 -2.1579 -2.0889 -1.9594 -1.8849 -1.6744 -1.6622 -1.5937 -1.5442 -1.5130 -1.5068 -1.4361 -1.4302 -1.1739 -1.1197 -0.9928 -0.9007 1.5806 1.5926 1.8341 1.8429 2.8089 2.8175 3.7307 3.7620 3.8520 3.8733 4.3288 4.3603 10.0501 10.0526 10.3705 10.3858 10.9346 10.9356 11.8865 11.9346 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 0.0000 0.0000 k = 0.2857 0.4949-0.3081 ( 2862 PWs) bands (ev): -6.2787 -6.2787 -6.2761 -6.2761 -2.3025 -2.3025 -2.1983 -2.1983 -2.1336 -2.1336 -1.9545 -1.9545 -1.6492 -1.6492 -1.5855 -1.5855 -1.5146 -1.5146 -1.4366 -1.4366 -1.1332 -1.1332 -0.9644 -0.9644 1.5698 1.5698 1.5897 1.5897 3.2429 3.2429 3.2934 3.2934 4.4172 4.4172 4.4321 4.4321 9.8884 9.8884 9.9324 9.9324 11.5629 11.5629 11.6148 11.6148 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 0.0000 0.0000 the Fermi energy is 6.3266 ev ! total energy = -242.77461936 Ry Harris-Foulkes estimate = -242.77461878 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.40894436 Ry hartree contribution = 66.04231262 Ry xc contribution = -56.06173793 Ry ewald contribution = -170.34624968 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdS.save init_run : 5.62s CPU 17.61s WALL ( 1 calls) electrons : 65.13s CPU 67.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 2.84s WALL ( 1 calls) potinit : 0.58s CPU 1.82s WALL ( 1 calls) Called by electrons: c_bands : 47.95s CPU 48.58s WALL ( 12 calls) sum_band : 10.62s CPU 11.03s WALL ( 12 calls) v_of_rho : 0.40s CPU 1.07s WALL ( 12 calls) v_h : 0.08s CPU 0.08s WALL ( 12 calls) v_xc : 0.31s CPU 0.89s WALL ( 12 calls) newd : 6.11s CPU 6.46s WALL ( 12 calls) mix_rho : 0.44s CPU 1.26s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.23s WALL ( 600 calls) cegterg : 45.80s CPU 46.14s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.99s WALL ( 288 calls) addusdens : 2.82s CPU 2.82s WALL ( 12 calls) Called by *egterg: h_psi : 25.57s CPU 26.75s WALL ( 1190 calls) s_psi : 3.26s CPU 3.33s WALL ( 1190 calls) g_psi : 0.03s CPU 0.04s WALL ( 878 calls) cdiaghg : 11.02s CPU 10.92s WALL ( 1142 calls) cegterg:over : 3.16s CPU 2.85s WALL ( 878 calls) cegterg:upda : 0.29s CPU 0.56s WALL ( 878 calls) cegterg:last : 0.14s CPU 0.25s WALL ( 291 calls) Called by h_psi: h_psi:vloc : 19.51s CPU 19.96s WALL ( 1190 calls) h_psi:vnl : 6.05s CPU 6.74s WALL ( 1190 calls) add_vuspsi : 2.07s CPU 2.49s WALL ( 1190 calls) General routines calbec : 5.38s CPU 5.53s WALL ( 1478 calls) fft : 1.16s CPU 2.76s WALL ( 366 calls) ffts : 0.04s CPU 0.11s WALL ( 96 calls) fftw : 21.07s CPU 20.84s WALL ( 164232 calls) interpolate : 0.43s CPU 0.52s WALL ( 96 calls) Parallel routines fft_scatter : 16.97s CPU 16.90s WALL ( 164694 calls) PWSCF : 1m17.80s CPU 1m51.98s WALL This run was terminated on: 23:32:46 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=