Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:33:52 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 K.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 104 27 7 8354 1075 161 Max 105 28 8 8363 1099 168 Sum 3761 973 277 300897 39161 5941 bravais-lattice index = 14 lattice parameter (alat) = 8.5983 a.u. unit-cell volume = 1102.8499 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 41.0000 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)= 8.598253 celldm(2)= 1.000000 celldm(3)= 1.734945 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.734945 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576387 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) K 9.00 39.09830 K( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1921290), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1921290), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1921290), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1921290), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1921290), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1921290), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 300897 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 39161 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 286, 62) NL pseudopotentials 0.36 Mb ( 143, 164) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 8356) G-vector shells 0.03 Mb ( 3772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 286, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 51.95415, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 5.2 total cpu time spent up to now is 8.5 secs total energy = -359.26907459 Ry Harris-Foulkes estimate = -359.41618257 Ry estimated scf accuracy < 0.22213617 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 5.1 total cpu time spent up to now is 11.5 secs total energy = -359.28466837 Ry Harris-Foulkes estimate = -359.40812822 Ry estimated scf accuracy < 0.24890764 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.8 secs total energy = -359.34574120 Ry Harris-Foulkes estimate = -359.35891090 Ry estimated scf accuracy < 0.03220666 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 2.8 total cpu time spent up to now is 16.0 secs total energy = -359.35207259 Ry Harris-Foulkes estimate = -359.35229752 Ry estimated scf accuracy < 0.00100015 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 6.2 total cpu time spent up to now is 19.7 secs total energy = -359.35247190 Ry Harris-Foulkes estimate = -359.35265087 Ry estimated scf accuracy < 0.00041787 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -359.35250324 Ry Harris-Foulkes estimate = -359.35252152 Ry estimated scf accuracy < 0.00004372 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 24.1 secs total energy = -359.35251476 Ry Harris-Foulkes estimate = -359.35251541 Ry estimated scf accuracy < 0.00000263 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 3.2 total cpu time spent up to now is 26.6 secs total energy = -359.35251537 Ry Harris-Foulkes estimate = -359.35251597 Ry estimated scf accuracy < 0.00000147 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.6 total cpu time spent up to now is 28.8 secs total energy = -359.35251554 Ry Harris-Foulkes estimate = -359.35251558 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 3.8 total cpu time spent up to now is 31.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4879 PWs) bands (ev): -24.1947 -24.1947 -24.1643 -24.1643 -7.9236 -7.9236 -7.8225 -7.8225 -7.6717 -7.6717 -7.6500 -7.6500 -7.5699 -7.5699 -7.5366 -7.5366 -4.2229 -4.2229 -3.8451 -3.8451 -2.3434 -2.3434 -2.2468 -2.2468 -2.1660 -2.1660 -1.9543 -1.9543 -1.4888 -1.4888 -1.4785 -1.4785 -1.3233 -1.3233 -1.3197 -1.3197 -1.2051 -1.2051 -0.9106 -0.9106 3.1715 3.1715 4.7520 4.7520 4.7594 4.7594 6.3435 6.3435 6.7958 6.7958 6.9391 6.9391 7.0408 7.0408 7.3990 7.3990 8.5624 8.5624 9.8068 9.8068 10.6695 10.6695 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 0.9929 0.9929 0.0727 0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1921 ( 4918 PWs) bands (ev): -24.1947 -24.1947 -24.1645 -24.1645 -7.9213 -7.9213 -7.8278 -7.8278 -7.6671 -7.6671 -7.6505 -7.6505 -7.5777 -7.5777 -7.5361 -7.5361 -4.1726 -4.1726 -3.8636 -3.8636 -2.3435 -2.3435 -2.2467 -2.2467 -2.1609 -2.1609 -1.9594 -1.9594 -1.4860 -1.4860 -1.4784 -1.4784 -1.3546 -1.3546 -1.3232 -1.3232 -1.2050 -1.2050 -0.9235 -0.9235 3.2126 3.2126 4.7330 4.7330 4.7404 4.7404 5.6601 5.6601 6.7887 6.7887 6.9601 6.9601 7.4915 7.4915 8.2198 8.2198 8.8082 8.8082 9.1147 9.1147 10.3968 10.3968 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 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 4895 PWs) bands (ev): -24.1911 -24.1911 -24.1665 -24.1665 -7.9248 -7.9248 -7.8475 -7.8475 -7.6648 -7.6648 -7.6554 -7.6554 -7.5707 -7.5707 -7.5508 -7.5508 -4.0971 -4.0971 -3.8029 -3.8029 -2.2909 -2.2909 -2.1992 -2.1992 -2.1544 -2.1544 -1.9105 -1.9105 -1.5721 -1.5721 -1.4913 -1.4913 -1.3422 -1.3422 -1.3379 -1.3379 -1.1593 -1.1593 -0.9142 -0.9142 3.1494 3.1494 3.5285 3.5285 5.0324 5.0324 5.5906 5.5906 6.3633 6.3633 6.7348 6.7348 8.0788 8.0788 8.1322 8.1322 9.4915 9.4915 9.9410 9.9410 10.2761 10.2761 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 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1921 ( 4876 PWs) bands (ev): -24.1910 -24.1910 -24.1665 -24.1665 -7.9245 -7.9245 -7.8515 -7.8515 -7.6633 -7.6633 -7.6555 -7.6555 -7.5735 -7.5735 -7.5499 -7.5499 -4.0590 -4.0590 -3.8167 -3.8167 -2.2907 -2.2907 -2.1990 -2.1990 -2.1529 -2.1529 -1.9100 -1.9100 -1.5778 -1.5778 -1.4899 -1.4899 -1.3443 -1.3443 -1.3372 -1.3372 -1.1598 -1.1598 -0.9346 -0.9346 3.1181 3.1181 3.4510 3.4510 5.0111 5.0111 5.7458 5.7458 6.1843 6.1843 6.7439 6.7439 8.1443 8.1443 8.5780 8.5780 9.5372 9.5372 9.8827 9.8827 10.0969 10.0969 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 0.4000-0.0000 ( 4884 PWs) bands (ev): -24.1821 -24.1821 -24.1728 -24.1728 -7.9234 -7.9234 -7.8954 -7.8954 -7.6650 -7.6650 -7.6521 -7.6521 -7.5778 -7.5778 -7.5622 -7.5622 -3.8639 -3.8639 -3.7600 -3.7600 -2.1554 -2.1554 -2.1310 -2.1310 -2.0829 -2.0829 -1.9013 -1.9013 -1.5074 -1.5074 -1.4801 -1.4801 -1.4273 -1.4273 -1.3433 -1.3433 -1.2870 -1.2870 -0.9471 -0.9471 2.5422 2.5422 2.7648 2.7648 5.2593 5.2593 5.6804 5.6804 5.9035 5.9035 6.3277 6.3277 8.3561 8.3561 8.7977 8.7977 9.7150 9.7150 9.7877 9.7877 10.6541 10.6541 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 0.4000 0.1921 ( 4888 PWs) bands (ev): -24.1821 -24.1821 -24.1728 -24.1728 -7.9252 -7.9252 -7.8977 -7.8977 -7.6657 -7.6657 -7.6530 -7.6530 -7.5750 -7.5750 -7.5613 -7.5613 -3.8491 -3.8491 -3.7624 -3.7624 -2.1555 -2.1555 -2.1317 -2.1317 -2.0814 -2.0814 -1.8991 -1.8991 -1.5088 -1.5088 -1.4793 -1.4793 -1.4268 -1.4268 -1.3436 -1.3436 -1.2790 -1.2790 -0.9439 -0.9439 2.4357 2.4357 2.6650 2.6650 5.5445 5.5445 5.6807 5.6807 6.0592 6.0592 6.3317 6.3317 8.0229 8.0229 8.6110 8.6110 9.2679 9.2679 9.9040 9.9040 10.9646 10.9646 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 = 0.2000 0.2000-0.0000 ( 4876 PWs) bands (ev): -24.1878 -24.1878 -24.1680 -24.1680 -7.9234 -7.9234 -7.8634 -7.8634 -7.6815 -7.6815 -7.6432 -7.6432 -7.5847 -7.5847 -7.5503 -7.5503 -3.9990 -3.9990 -3.7679 -3.7679 -2.2947 -2.2947 -2.1576 -2.1576 -2.1120 -2.1120 -1.8771 -1.8771 -1.5818 -1.5818 -1.4725 -1.4725 -1.4021 -1.4021 -1.3148 -1.3148 -1.1990 -1.1990 -0.8709 -0.8709 3.1034 3.1034 3.5507 3.5507 4.1087 4.1087 5.4994 5.4994 5.8782 5.8782 6.2791 6.2791 8.7614 8.7614 9.6116 9.6116 9.6382 9.6382 9.9919 9.9919 10.0560 10.0560 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 = 0.2000 0.2000 0.1921 ( 4882 PWs) bands (ev): -24.1878 -24.1878 -24.1681 -24.1681 -7.9234 -7.9234 -7.8663 -7.8663 -7.6827 -7.6827 -7.6424 -7.6424 -7.5839 -7.5839 -7.5509 -7.5509 -3.9696 -3.9696 -3.7794 -3.7794 -2.2949 -2.2949 -2.1592 -2.1592 -2.1087 -2.1087 -1.8740 -1.8740 -1.5850 -1.5850 -1.4712 -1.4712 -1.4019 -1.4019 -1.3138 -1.3138 -1.1983 -1.1983 -0.8859 -0.8859 3.0484 3.0484 3.5422 3.5422 3.9482 3.9482 5.7577 5.7577 5.8888 5.8888 6.2398 6.2398 8.8416 8.8416 9.6631 9.6631 9.7557 9.7557 9.9556 9.9556 10.2320 10.2320 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 = 0.2000 0.4000-0.0000 ( 4884 PWs) bands (ev): -24.1804 -24.1804 -24.1729 -24.1729 -7.9212 -7.9212 -7.8977 -7.8977 -7.6898 -7.6898 -7.6284 -7.6284 -7.6062 -7.6062 -7.5546 -7.5546 -3.8202 -3.8202 -3.7345 -3.7345 -2.2312 -2.2312 -2.1522 -2.1522 -1.9899 -1.9899 -1.8610 -1.8610 -1.5466 -1.5466 -1.4735 -1.4735 -1.3895 -1.3895 -1.3303 -1.3303 -1.2194 -1.2194 -0.9161 -0.9161 2.6944 2.6944 2.7854 2.7854 4.6533 4.6533 5.2429 5.2429 5.4231 5.4231 5.7375 5.7375 8.9843 8.9843 9.1632 9.1632 9.5918 9.5918 9.9356 9.9356 10.5318 10.5318 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 = 0.2000 0.4000 0.1921 ( 4889 PWs) bands (ev): -24.1804 -24.1804 -24.1729 -24.1729 -7.9219 -7.9219 -7.8990 -7.8990 -7.6907 -7.6907 -7.6301 -7.6301 -7.6039 -7.6039 -7.5542 -7.5542 -3.8095 -3.8095 -3.7380 -3.7380 -2.2315 -2.2315 -2.1529 -2.1529 -1.9873 -1.9873 -1.8570 -1.8570 -1.5475 -1.5475 -1.4738 -1.4738 -1.3876 -1.3876 -1.3296 -1.3296 -1.2119 -1.2119 -0.9107 -0.9107 2.6185 2.6185 2.7028 2.7028 4.5680 4.5680 5.3778 5.3778 5.4703 5.4703 5.8495 5.8495 8.7637 8.7637 9.2027 9.2027 9.9731 9.9731 10.2292 10.2292 10.6137 10.6137 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 = 0.4000 0.4000-0.0000 ( 4882 PWs) bands (ev): -24.1769 -24.1769 -24.1739 -24.1739 -7.9206 -7.9206 -7.9094 -7.9094 -7.6908 -7.6908 -7.6428 -7.6428 -7.6045 -7.6045 -7.5652 -7.5652 -3.7437 -3.7437 -3.7077 -3.7077 -2.2610 -2.2610 -2.2131 -2.2131 -1.8844 -1.8844 -1.7770 -1.7770 -1.5688 -1.5688 -1.5100 -1.5100 -1.3025 -1.3025 -1.2714 -1.2714 -1.0914 -1.0914 -0.9271 -0.9271 2.6564 2.6564 2.6985 2.6985 4.2428 4.2428 4.8519 4.8519 4.8880 4.8880 5.2292 5.2292 8.6764 8.6764 9.1476 9.1476 9.4218 9.4218 9.5423 9.5423 11.8792 11.8792 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 = 0.4000 0.4000 0.1921 ( 4893 PWs) bands (ev): -24.1768 -24.1768 -24.1740 -24.1740 -7.9202 -7.9202 -7.9091 -7.9091 -7.6913 -7.6913 -7.6415 -7.6415 -7.6065 -7.6065 -7.5659 -7.5659 -3.7422 -3.7422 -3.7113 -3.7113 -2.2611 -2.2611 -2.2133 -2.2133 -1.8815 -1.8815 -1.7729 -1.7729 -1.5685 -1.5685 -1.5104 -1.5104 -1.3015 -1.3015 -1.2715 -1.2715 -1.0779 -1.0779 -0.9143 -0.9143 2.6202 2.6202 2.6847 2.6847 4.1108 4.1108 4.8005 4.8005 4.8872 4.8872 5.2497 5.2497 9.1231 9.1231 9.5754 9.5754 9.8843 9.8843 10.1291 10.1291 10.5912 10.5912 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 7.0062 ev ! total energy = -359.35251557 Ry Harris-Foulkes estimate = -359.35251557 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.36709068 Ry hartree contribution = 106.92995582 Ry xc contribution = -91.49155715 Ry ewald contribution = -219.42380780 Ry smearing contrib. (-TS) = -0.00001577 Ry convergence has been achieved in 10 iterations Writing output data file KCdAs.save init_run : 1.42s CPU 1.63s WALL ( 1 calls) electrons : 24.21s CPU 27.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.56s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 17.05s CPU 17.31s WALL ( 11 calls) sum_band : 4.68s CPU 6.10s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.15s WALL ( 11 calls) newd : 2.36s CPU 3.94s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 276 calls) cegterg : 16.22s CPU 16.45s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.60s WALL ( 132 calls) addusdens : 1.90s CPU 3.27s WALL ( 11 calls) Called by *egterg: h_psi : 9.22s CPU 9.51s WALL ( 643 calls) s_psi : 0.74s CPU 0.72s WALL ( 643 calls) g_psi : 0.03s CPU 0.02s WALL ( 499 calls) cdiaghg : 5.19s CPU 4.89s WALL ( 619 calls) cegterg:over : 0.62s CPU 0.62s WALL ( 499 calls) cegterg:upda : 0.35s CPU 0.54s WALL ( 499 calls) cegterg:last : 0.11s CPU 0.16s WALL ( 132 calls) cdiaghg:chol : 0.27s CPU 0.29s WALL ( 619 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 619 calls) cdiaghg:para : 0.26s CPU 0.32s WALL ( 1238 calls) Called by h_psi: h_psi:vloc : 7.48s CPU 7.81s WALL ( 643 calls) h_psi:vnl : 1.71s CPU 1.66s WALL ( 643 calls) add_vuspsi : 0.85s CPU 0.84s WALL ( 643 calls) General routines calbec : 1.14s CPU 1.10s WALL ( 775 calls) fft : 0.35s CPU 0.39s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 7.44s CPU 7.71s WALL ( 108912 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 3.17s CPU 3.34s WALL ( 109335 calls) PWSCF : 28.50s CPU 32.60s WALL This run was terminated on: 20:34:24 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=