Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:34:54 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 84 23 7 6130 938 145 Max 85 24 8 6137 954 152 Sum 3037 859 253 220789 34085 5299 bravais-lattice index = 14 lattice parameter (alat) = 8.2978 a.u. unit-cell volume = 809.5065 (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 = 46.0000 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)= 8.297787 celldm(2)= 1.000000 celldm(3)= 1.636074 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 1.636074 ) 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 0.611219 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 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 0.2037398), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2037398), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2037398), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2037398), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2037398), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2037398), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2037398), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2037398), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2037398), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2037398), 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: 220789 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 34085 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 248, 52) NL pseudopotentials 0.25 Mb ( 124, 130) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6137) G-vector shells 0.02 Mb ( 2935) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 248, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 130, 2, 52) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 43.98696, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 44.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 6.4 total cpu time spent up to now is 9.9 secs total energy = -316.90781401 Ry Harris-Foulkes estimate = -316.95407687 Ry estimated scf accuracy < 0.09688847 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 3.4 total cpu time spent up to now is 12.4 secs total energy = -316.91997219 Ry Harris-Foulkes estimate = -316.93943614 Ry estimated scf accuracy < 0.03286841 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 4.9 total cpu time spent up to now is 15.1 secs total energy = -316.92712737 Ry Harris-Foulkes estimate = -316.93521285 Ry estimated scf accuracy < 0.01861068 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 3.8 total cpu time spent up to now is 17.3 secs total energy = -316.93138290 Ry Harris-Foulkes estimate = -316.93147629 Ry estimated scf accuracy < 0.00055983 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 8.1 total cpu time spent up to now is 21.4 secs total energy = -316.93161405 Ry Harris-Foulkes estimate = -316.93165494 Ry estimated scf accuracy < 0.00010355 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 3.9 total cpu time spent up to now is 23.6 secs total energy = -316.93162956 Ry Harris-Foulkes estimate = -316.93163068 Ry estimated scf accuracy < 0.00000288 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 5.1 total cpu time spent up to now is 27.0 secs total energy = -316.93163246 Ry Harris-Foulkes estimate = -316.93163349 Ry estimated scf accuracy < 0.00000265 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-09, avg # of iterations = 1.4 total cpu time spent up to now is 28.8 secs total energy = -316.93163231 Ry Harris-Foulkes estimate = -316.93163263 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 5.5 total cpu time spent up to now is 31.6 secs total energy = -316.93163272 Ry Harris-Foulkes estimate = -316.93163284 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-10, avg # of iterations = 1.2 total cpu time spent up to now is 33.4 secs total energy = -316.93163267 Ry Harris-Foulkes estimate = -316.93163274 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 4.9 total cpu time spent up to now is 35.9 secs total energy = -316.93163273 Ry Harris-Foulkes estimate = -316.93163273 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 3.5 total cpu time spent up to now is 38.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4247 PWs) bands (ev): -32.9023 -32.9023 -14.1684 -14.1684 -13.8068 -13.8068 -13.7694 -13.7694 -3.2234 -3.2234 -2.6366 -2.6366 -0.9878 -0.9878 -0.9839 -0.9839 -0.8969 -0.8969 -0.7461 -0.7461 -0.2795 -0.2795 -0.2340 -0.2340 -0.2308 -0.2308 -0.0227 -0.0227 0.0599 0.0599 0.1375 0.1375 3.2085 3.2085 6.9485 6.9485 7.1004 7.1004 8.0206 8.0206 8.2924 8.2924 8.4168 8.4168 8.6234 8.6234 9.1188 9.1188 10.5939 10.5939 10.8323 10.8323 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 0.9995 0.9995 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2037 ( 4241 PWs) bands (ev): -32.9023 -32.9023 -14.1684 -14.1684 -13.8068 -13.8068 -13.7694 -13.7694 -3.0682 -3.0682 -2.7689 -2.7689 -0.9912 -0.9912 -0.9815 -0.9815 -0.8934 -0.8934 -0.8003 -0.8003 -0.3518 -0.3518 -0.2729 -0.2729 -0.2264 -0.2264 -0.0098 -0.0098 0.0556 0.0556 0.0731 0.0731 3.8832 3.8832 6.6222 6.6222 7.1806 7.1806 7.3294 7.3294 7.8312 7.8312 8.0210 8.0210 8.9306 8.9306 9.8279 9.8279 10.9132 10.9132 10.9587 10.9587 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 ( 4249 PWs) bands (ev): -32.9018 -32.9018 -14.1713 -14.1713 -13.8082 -13.8082 -13.7762 -13.7762 -3.0879 -3.0879 -2.6098 -2.6098 -0.9580 -0.9580 -0.9443 -0.9443 -0.8943 -0.8943 -0.7142 -0.7142 -0.2814 -0.2814 -0.2506 -0.2506 -0.1644 -0.1644 -0.0173 -0.0173 0.0381 0.0381 0.1839 0.1839 3.4830 3.4830 5.6814 5.6814 6.5486 6.5486 6.7942 6.7942 7.7985 7.7985 7.9750 7.9750 9.6243 9.6243 9.9035 9.9035 10.8805 10.8805 11.5104 11.5105 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 0.2037 ( 4245 PWs) bands (ev): -32.9018 -32.9018 -14.1713 -14.1713 -13.8082 -13.8082 -13.7762 -13.7762 -2.9536 -2.9536 -2.7162 -2.7162 -0.9603 -0.9603 -0.9428 -0.9428 -0.8960 -0.8960 -0.7535 -0.7535 -0.3309 -0.3309 -0.2470 -0.2470 -0.1847 -0.1847 -0.0033 -0.0033 0.0304 0.0304 0.0964 0.0964 3.9732 3.9732 5.9544 5.9544 6.2089 6.2089 7.1370 7.1370 7.2333 7.2333 7.3742 7.3742 9.7759 9.7759 10.2561 10.2561 11.0057 11.0057 11.4362 11.4363 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 ( 4260 PWs) bands (ev): -32.9007 -32.9007 -14.1776 -14.1776 -13.8129 -13.8129 -13.7873 -13.7873 -2.8054 -2.8054 -2.5743 -2.5743 -0.9142 -0.9142 -0.8994 -0.8994 -0.7931 -0.7931 -0.6150 -0.6150 -0.2509 -0.2509 -0.1850 -0.1850 -0.1416 -0.1416 -0.0906 -0.0906 0.0776 0.0776 0.3453 0.3453 3.9237 3.9237 4.2188 4.2188 5.1794 5.1794 6.3396 6.3396 6.9013 6.9013 7.2588 7.2588 9.5851 9.5851 10.2779 10.2779 11.5061 11.5061 11.8513 11.8514 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 0.2037 ( 4268 PWs) bands (ev): -32.9007 -32.9007 -14.1777 -14.1777 -13.8129 -13.8129 -13.7873 -13.7873 -2.7186 -2.7186 -2.6319 -2.6319 -0.9226 -0.9226 -0.9000 -0.9000 -0.7886 -0.7886 -0.6403 -0.6403 -0.2635 -0.2635 -0.1905 -0.1905 -0.1598 -0.1598 -0.0739 -0.0739 0.0870 0.0870 0.2712 0.2712 3.7171 3.7171 4.3961 4.3961 5.6708 5.6708 6.4178 6.4178 6.8226 6.8226 7.1284 7.1284 9.6123 9.6123 10.2578 10.2578 10.8335 10.8335 11.7114 11.7114 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 ( 4260 PWs) bands (ev): -32.9002 -32.9002 -14.1811 -14.1811 -13.8166 -13.8166 -13.7910 -13.7910 -2.6309 -2.6309 -2.5979 -2.5979 -0.8968 -0.8968 -0.8863 -0.8863 -0.7289 -0.7289 -0.5236 -0.5236 -0.2452 -0.2452 -0.2204 -0.2204 -0.1241 -0.1241 -0.0065 -0.0065 0.2628 0.2628 0.3038 0.3038 3.2661 3.2661 4.1305 4.1305 5.2610 5.2610 6.1200 6.1200 6.1610 6.1610 7.0230 7.0230 9.3297 9.3297 10.5608 10.5608 10.9864 10.9864 12.3208 12.3208 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 0.2037 ( 4252 PWs) bands (ev): -32.9001 -32.9001 -14.1810 -14.1810 -13.8166 -13.8166 -13.7910 -13.7910 -2.6294 -2.6294 -2.5748 -2.5748 -0.8971 -0.8971 -0.8872 -0.8872 -0.7386 -0.7386 -0.5285 -0.5285 -0.2474 -0.2474 -0.2254 -0.2254 -0.1352 -0.1352 -0.0115 -0.0115 0.2475 0.2475 0.3153 0.3153 3.2463 3.2463 3.6556 3.6556 5.7583 5.7583 6.0794 6.0794 6.9261 6.9261 7.1246 7.1246 9.6077 9.6077 9.8244 9.8244 10.6611 10.6611 11.0093 11.0093 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 ( 4263 PWs) bands (ev): -32.9010 -32.9010 -14.1759 -14.1759 -13.8107 -13.8107 -13.7857 -13.7857 -2.8802 -2.8802 -2.5776 -2.5776 -0.9309 -0.9309 -0.9021 -0.9021 -0.8281 -0.8281 -0.6523 -0.6523 -0.2524 -0.2524 -0.1963 -0.1963 -0.1614 -0.1614 -0.0717 -0.0717 0.0585 0.0585 0.3067 0.3067 3.9205 3.9205 4.6453 4.6453 5.3964 5.3964 6.1155 6.1155 6.9309 6.9309 7.5479 7.5479 10.0389 10.0389 10.8336 10.8336 10.9926 10.9926 11.7198 11.7203 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 0.2037 ( 4263 PWs) bands (ev): -32.9010 -32.9010 -14.1760 -14.1760 -13.8107 -13.8107 -13.7857 -13.7857 -2.7910 -2.7910 -2.6369 -2.6369 -0.9316 -0.9316 -0.9071 -0.9071 -0.8238 -0.8238 -0.6762 -0.6762 -0.2715 -0.2715 -0.1969 -0.1969 -0.1622 -0.1622 -0.0643 -0.0643 0.0595 0.0595 0.2056 0.2056 3.9432 3.9432 4.6896 4.6896 5.8568 5.8568 6.2274 6.2274 6.8687 6.8687 7.2522 7.2522 10.1138 10.1138 10.5578 10.5578 10.9754 10.9754 11.1827 11.1828 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 ( 4277 PWs) bands (ev): -32.9002 -32.9002 -14.1808 -14.1808 -13.8138 -13.8138 -13.7943 -13.7943 -2.6630 -2.6630 -2.5663 -2.5663 -0.9152 -0.9152 -0.8689 -0.8689 -0.7490 -0.7490 -0.5386 -0.5386 -0.2271 -0.2271 -0.1918 -0.1918 -0.1232 -0.1232 -0.0426 -0.0426 0.1767 0.1767 0.4091 0.4091 3.6189 3.6189 4.0927 4.0927 5.2169 5.2169 5.3711 5.3711 6.3189 6.3189 6.8010 6.8010 10.4102 10.4102 10.7100 10.7100 11.0952 11.0952 11.7171 11.7171 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 0.2037 ( 4275 PWs) bands (ev): -32.9002 -32.9002 -14.1808 -14.1808 -13.8138 -13.8138 -13.7943 -13.7943 -2.6228 -2.6228 -2.5811 -2.5811 -0.9159 -0.9159 -0.8709 -0.8709 -0.7518 -0.7518 -0.5537 -0.5537 -0.2322 -0.2322 -0.1934 -0.1934 -0.1341 -0.1341 -0.0419 -0.0419 0.1819 0.1819 0.3784 0.3784 3.4915 3.4915 3.8287 3.8287 5.4597 5.4597 5.8663 5.8663 6.4715 6.4715 6.8608 6.8608 10.1027 10.1027 10.5671 10.5671 10.9675 10.9675 11.7150 11.7150 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 ( 4281 PWs) bands (ev): -32.8999 -32.8999 -14.1822 -14.1822 -13.8109 -13.8109 -13.8012 -13.8012 -2.6006 -2.6006 -2.5573 -2.5573 -0.9195 -0.9195 -0.8464 -0.8464 -0.7527 -0.7527 -0.4996 -0.4996 -0.2233 -0.2233 -0.1434 -0.1434 -0.1117 -0.1117 -0.0762 -0.0762 0.2995 0.2995 0.4539 0.4539 3.7860 3.7860 3.8610 3.8610 4.4186 4.4186 5.8844 5.8844 5.8910 5.8910 6.3463 6.3463 10.6656 10.6656 10.9395 10.9395 10.9866 10.9866 11.9299 11.9300 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 0.2037 ( 4263 PWs) bands (ev): -32.8999 -32.8999 -14.1822 -14.1822 -13.8109 -13.8109 -13.8012 -13.8012 -2.5892 -2.5892 -2.5454 -2.5454 -0.9181 -0.9181 -0.8447 -0.8447 -0.7585 -0.7585 -0.5117 -0.5117 -0.2229 -0.2229 -0.1519 -0.1519 -0.1223 -0.1223 -0.0773 -0.0773 0.2910 0.2910 0.4517 0.4517 3.5642 3.5642 3.6289 3.6289 4.7142 4.7142 5.8130 5.8130 6.4881 6.4881 6.5272 6.5272 10.4206 10.4206 10.4364 10.4364 11.3515 11.3515 12.0501 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 0.1925-0.2037 ( 4245 PWs) bands (ev): -32.9018 -32.9018 -14.1713 -14.1713 -13.8082 -13.8082 -13.7762 -13.7762 -2.9595 -2.9595 -2.7101 -2.7101 -0.9589 -0.9589 -0.9392 -0.9392 -0.9001 -0.9001 -0.7483 -0.7483 -0.3241 -0.3241 -0.2482 -0.2482 -0.1878 -0.1878 -0.0138 -0.0138 0.0319 0.0319 0.0963 0.0963 3.9691 3.9691 5.8411 5.8411 6.2582 6.2582 6.8717 6.8717 7.3673 7.3673 7.7670 7.7670 10.0187 10.0187 10.2172 10.2172 10.7061 10.7061 11.4562 11.4562 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 0.3849-0.2037 ( 4268 PWs) bands (ev): -32.9007 -32.9007 -14.1777 -14.1777 -13.8129 -13.8129 -13.7873 -13.7873 -2.7500 -2.7500 -2.6013 -2.6013 -0.9163 -0.9163 -0.8976 -0.8976 -0.7990 -0.7990 -0.6221 -0.6221 -0.2528 -0.2528 -0.1897 -0.1897 -0.1519 -0.1519 -0.0792 -0.0792 0.0860 0.0860 0.2460 0.2460 3.8614 3.8614 4.0385 4.0385 5.7311 5.7311 6.3034 6.3034 7.2758 7.2758 7.4541 7.4541 9.7658 9.7658 9.9003 9.9003 10.4093 10.4093 10.9482 10.9482 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 0.4811-0.2037 ( 4275 PWs) bands (ev): -32.9002 -32.9002 -14.1808 -14.1808 -13.8138 -13.8138 -13.7943 -13.7943 -2.6412 -2.6412 -2.5632 -2.5632 -0.9144 -0.9144 -0.8695 -0.8695 -0.7550 -0.7550 -0.5493 -0.5493 -0.2289 -0.2289 -0.1967 -0.1967 -0.1326 -0.1326 -0.0409 -0.0409 0.1939 0.1939 0.3641 0.3641 3.5497 3.5497 3.7063 3.7063 5.4332 5.4332 5.9352 5.9352 6.4330 6.4330 7.0754 7.0754 9.9591 9.9591 10.4645 10.4645 11.1220 11.1220 11.1389 11.1389 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 8.5201 ev ! total energy = -316.93163273 Ry Harris-Foulkes estimate = -316.93163273 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.00149701 Ry hartree contribution = 76.95064561 Ry xc contribution = -81.06394478 Ry ewald contribution = -213.81683639 Ry smearing contrib. (-TS) = -0.00000016 Ry convergence has been achieved in 12 iterations Writing output data file CaxCdAsx2.save init_run : 1.33s CPU 1.49s WALL ( 1 calls) electrons : 31.26s CPU 34.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.59s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 23.83s CPU 24.30s WALL ( 13 calls) sum_band : 5.27s CPU 6.45s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.16s WALL ( 13 calls) newd : 1.96s CPU 3.32s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 459 calls) cegterg : 22.92s CPU 23.27s WALL ( 221 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.75s WALL ( 221 calls) addusdens : 1.64s CPU 2.79s WALL ( 13 calls) Called by *egterg: h_psi : 12.71s CPU 12.86s WALL ( 1240 calls) s_psi : 0.75s CPU 0.77s WALL ( 1240 calls) g_psi : 0.03s CPU 0.03s WALL ( 1002 calls) cdiaghg : 7.65s CPU 7.82s WALL ( 1206 calls) cegterg:over : 0.74s CPU 0.72s WALL ( 1002 calls) cegterg:upda : 0.66s CPU 0.74s WALL ( 1002 calls) cegterg:last : 0.22s CPU 0.19s WALL ( 225 calls) cdiaghg:chol : 0.45s CPU 0.45s WALL ( 1206 calls) cdiaghg:inve : 0.24s CPU 0.29s WALL ( 1206 calls) cdiaghg:para : 0.39s CPU 0.47s WALL ( 2412 calls) Called by h_psi: h_psi:vloc : 10.94s CPU 11.00s WALL ( 1240 calls) h_psi:vnl : 1.74s CPU 1.82s WALL ( 1240 calls) add_vuspsi : 0.84s CPU 0.88s WALL ( 1240 calls) General routines calbec : 1.17s CPU 1.22s WALL ( 1461 calls) fft : 0.34s CPU 0.36s WALL ( 397 calls) ffts : 0.03s CPU 0.02s WALL ( 104 calls) fftw : 10.81s CPU 10.93s WALL ( 153992 calls) interpolate : 0.10s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 4.72s CPU 4.78s WALL ( 154493 calls) PWSCF : 35.53s CPU 39.66s WALL This run was terminated on: 19:35:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=