Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:26 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 132 32 9 5628 674 101 Max 133 33 10 5631 686 104 Sum 9549 2337 665 405307 48975 7361 bravais-lattice index = 14 lattice parameter (alat) = 13.6988 a.u. unit-cell volume = 1485.5082 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 39.0000 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)= 13.698813 celldm(2)= 1.000000 celldm(3)= 0.577865 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 0.577865 ) 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 1.730508 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3461017), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6922034), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3461017), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6922034), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3461017), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6922034), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 405307 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 48975 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 176, 100) NL pseudopotentials 0.35 Mb ( 88, 260) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5630) G-vector shells 0.02 Mb ( 2718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 176, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.79 Mb ( 260, 2, 100) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 83.97319, renormalised to 84.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 64.6 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.3 total cpu time spent up to now is 16.0 secs total energy = -582.41496802 Ry Harris-Foulkes estimate = -582.48633384 Ry estimated scf accuracy < 0.13324434 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 3.4 total cpu time spent up to now is 20.8 secs total energy = -582.43486597 Ry Harris-Foulkes estimate = -582.46814829 Ry estimated scf accuracy < 0.05638439 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-05, avg # of iterations = 3.2 total cpu time spent up to now is 25.2 secs total energy = -582.45051291 Ry Harris-Foulkes estimate = -582.45234222 Ry estimated scf accuracy < 0.00448444 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 3.3 total cpu time spent up to now is 29.8 secs total energy = -582.45142602 Ry Harris-Foulkes estimate = -582.45178216 Ry estimated scf accuracy < 0.00068490 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-07, avg # of iterations = 4.7 total cpu time spent up to now is 35.1 secs total energy = -582.45161359 Ry Harris-Foulkes estimate = -582.45163697 Ry estimated scf accuracy < 0.00005024 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-08, avg # of iterations = 3.3 total cpu time spent up to now is 39.9 secs total energy = -582.45162870 Ry Harris-Foulkes estimate = -582.45163092 Ry estimated scf accuracy < 0.00000430 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 44.4 secs total energy = -582.45162968 Ry Harris-Foulkes estimate = -582.45162973 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 4.0 total cpu time spent up to now is 49.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6143 PWs) bands (ev): -31.7406 -31.7406 -31.7188 -31.7188 -31.7188 -31.7188 -31.7163 -31.7163 -12.7813 -12.7813 -12.7792 -12.7792 -12.7654 -12.7654 -12.6905 -12.6905 -11.4283 -11.4283 -11.3974 -11.3974 -11.3789 -11.3789 -11.3325 -11.3325 -11.2947 -11.2947 -11.2860 -11.2860 -11.2612 -11.2612 -11.1810 -11.1810 0.0357 0.0357 0.8988 0.8988 1.5518 1.5518 1.6767 1.6767 1.7160 1.7160 1.8727 1.8727 2.1844 2.1844 2.3283 2.3283 2.3502 2.3502 2.3788 2.3788 2.3955 2.3955 2.7423 2.7423 3.1215 3.1215 3.1309 3.1309 5.8046 5.8046 6.2995 6.2995 7.2338 7.2338 7.2454 7.2454 7.6698 7.6698 8.3924 8.3924 9.9272 9.9272 10.0248 10.0248 10.4625 10.4625 10.4666 10.4666 10.7460 10.7460 10.7619 10.7619 10.7866 10.7866 11.2251 11.2251 11.2489 11.2489 12.1517 12.1518 12.5381 12.5381 13.0995 13.0995 13.1947 13.1947 13.7201 13.7202 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3461 ( 6128 PWs) bands (ev): -31.7393 -31.7393 -31.7176 -31.7176 -31.7176 -31.7176 -31.7151 -31.7151 -12.7867 -12.7867 -12.7834 -12.7834 -12.7709 -12.7709 -12.7027 -12.7027 -11.4322 -11.4322 -11.3962 -11.3962 -11.3841 -11.3841 -11.3536 -11.3536 -11.3087 -11.3087 -11.3041 -11.3041 -11.2711 -11.2711 -11.1787 -11.1787 0.3072 0.3072 0.8385 0.8385 1.5626 1.5626 1.6777 1.6777 1.7370 1.7370 1.8556 1.8556 2.2003 2.2003 2.3281 2.3281 2.3501 2.3501 2.3594 2.3594 2.4420 2.4420 2.7299 2.7299 3.2620 3.2620 3.2624 3.2624 5.8089 5.8089 6.3612 6.3612 7.3782 7.3782 7.4047 7.4047 7.9181 7.9181 7.9545 7.9545 8.4952 8.4952 9.6348 9.6348 9.6480 9.6480 10.2619 10.2619 10.7315 10.7315 10.9522 10.9522 11.6122 11.6122 11.6209 11.6209 11.8675 11.8675 12.3541 12.3541 12.8332 12.8332 12.9168 12.9168 13.3380 13.3380 13.3936 13.3936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6922 ( 6108 PWs) bands (ev): -31.7371 -31.7371 -31.7157 -31.7157 -31.7157 -31.7157 -31.7132 -31.7132 -12.7960 -12.7960 -12.7910 -12.7910 -12.7804 -12.7804 -12.7233 -12.7233 -11.4423 -11.4423 -11.4028 -11.4028 -11.4005 -11.4005 -11.3868 -11.3868 -11.3344 -11.3344 -11.3104 -11.3104 -11.2820 -11.2820 -11.1749 -11.1749 0.7339 0.7339 0.8036 0.8036 1.5794 1.5794 1.6726 1.6726 1.7870 1.7870 1.8270 1.8270 2.2268 2.2268 2.3086 2.3086 2.3327 2.3327 2.3784 2.3784 2.5643 2.5643 2.7144 2.7144 3.4505 3.4505 3.4671 3.4671 5.8350 5.8350 6.1480 6.1480 6.7362 6.7362 7.8108 7.8108 7.8474 7.8474 8.3487 8.3487 8.8230 8.8230 8.8432 8.8432 8.8669 8.8669 9.6873 9.6873 10.1623 10.1623 11.5333 11.5333 11.9654 11.9654 12.0463 12.0463 12.2651 12.2651 12.3055 12.3055 12.3620 12.3620 12.3953 12.3953 12.4429 12.4429 13.2531 13.2533 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6105 PWs) bands (ev): -31.7361 -31.7361 -31.7261 -31.7261 -31.7172 -31.7172 -31.7150 -31.7150 -12.7863 -12.7863 -12.7772 -12.7772 -12.7436 -12.7436 -12.7064 -12.7064 -11.4245 -11.4245 -11.3994 -11.3994 -11.3565 -11.3565 -11.3167 -11.3167 -11.3107 -11.3107 -11.2794 -11.2794 -11.2640 -11.2640 -11.2145 -11.2145 0.3100 0.3100 0.8171 0.8171 1.5100 1.5100 1.5837 1.5837 1.7087 1.7087 1.7331 1.7331 2.1221 2.1221 2.1670 2.1670 2.3362 2.3362 2.3612 2.3612 2.3869 2.3869 2.4063 2.4063 3.4341 3.4341 3.6044 3.6044 5.6208 5.6208 5.7086 5.7086 7.1587 7.1587 8.6071 8.6071 8.6642 8.6642 9.0035 9.0035 9.0649 9.0649 9.3406 9.3406 10.1861 10.1861 10.3155 10.3155 10.4103 10.4103 10.5035 10.5035 10.5831 10.5831 11.0180 11.0180 11.9815 11.9815 12.5696 12.5696 12.9043 12.9043 13.1135 13.1135 13.1188 13.1188 13.3656 13.3658 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3461 ( 6111 PWs) bands (ev): -31.7348 -31.7348 -31.7249 -31.7249 -31.7160 -31.7160 -31.7139 -31.7139 -12.7908 -12.7908 -12.7820 -12.7820 -12.7509 -12.7509 -12.7170 -12.7170 -11.4267 -11.4267 -11.4003 -11.4003 -11.3691 -11.3691 -11.3374 -11.3374 -11.3270 -11.3270 -11.2923 -11.2923 -11.2690 -11.2690 -11.2125 -11.2125 0.5335 0.5335 0.8468 0.8468 1.5183 1.5183 1.6051 1.6051 1.7281 1.7281 1.7520 1.7520 2.1304 2.1304 2.1853 2.1853 2.3306 2.3306 2.3439 2.3439 2.4239 2.4239 2.4389 2.4389 3.4776 3.4776 3.5824 3.5824 5.8607 5.8607 5.9258 5.9258 7.3553 7.3553 8.0813 8.0813 8.3227 8.3227 8.5751 8.5751 8.9854 8.9854 9.1732 9.1732 9.5278 9.5278 9.5717 9.5717 10.4663 10.4663 10.4884 10.4884 11.3825 11.3825 11.4995 11.4995 12.0235 12.0235 12.1396 12.1396 12.5475 12.5476 12.7072 12.7072 13.3728 13.3729 13.5736 13.5741 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6922 ( 6113 PWs) bands (ev): -31.7327 -31.7327 -31.7229 -31.7229 -31.7141 -31.7141 -31.7120 -31.7120 -12.7987 -12.7987 -12.7904 -12.7904 -12.7635 -12.7635 -12.7350 -12.7350 -11.4354 -11.4354 -11.4105 -11.4105 -11.3944 -11.3944 -11.3731 -11.3731 -11.3418 -11.3418 -11.3056 -11.3056 -11.2705 -11.2705 -11.2083 -11.2083 0.8605 0.8605 0.9173 0.9173 1.5349 1.5349 1.6346 1.6346 1.7633 1.7633 1.7781 1.7781 2.1523 2.1523 2.2286 2.2286 2.3126 2.3126 2.3250 2.3250 2.4941 2.4941 2.5043 2.5043 3.5708 3.5708 3.6097 3.6097 6.2694 6.2694 6.4298 6.4298 6.7062 6.7062 7.5524 7.5524 7.9134 7.9134 8.3002 8.3002 8.9404 8.9404 8.9508 8.9508 9.2822 9.2822 9.6213 9.6213 9.8790 9.8790 10.0960 10.0960 11.6753 11.6753 11.9652 11.9652 12.1244 12.1244 12.3212 12.3212 12.5148 12.5148 12.6122 12.6122 12.9009 12.9009 12.9809 12.9809 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 6109 PWs) bands (ev): -31.7326 -31.7326 -31.7266 -31.7266 -31.7188 -31.7188 -31.7164 -31.7164 -12.7793 -12.7793 -12.7679 -12.7679 -12.7437 -12.7437 -12.7198 -12.7198 -11.4073 -11.4073 -11.3759 -11.3759 -11.3618 -11.3618 -11.3198 -11.3198 -11.3180 -11.3180 -11.2961 -11.2961 -11.2583 -11.2583 -11.2339 -11.2339 0.5471 0.5471 0.8625 0.8625 1.4498 1.4498 1.5246 1.5246 1.6548 1.6548 1.6915 1.6915 2.0722 2.0722 2.0950 2.0950 2.3068 2.3068 2.3388 2.3388 2.3594 2.3594 2.3692 2.3692 3.2211 3.2211 3.4618 3.4618 5.9889 5.9889 6.4404 6.4404 7.4666 7.4666 8.2967 8.2967 8.5957 8.5957 8.8482 8.8482 9.2316 9.2316 9.4145 9.4145 9.9510 9.9510 10.0814 10.0814 10.2321 10.2321 10.3922 10.3922 10.5742 10.5742 10.8316 10.8316 12.4173 12.4173 12.4525 12.4525 12.8009 12.8009 12.9538 12.9539 13.3527 13.3528 13.4194 13.4200 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3461 ( 6107 PWs) bands (ev): -31.7313 -31.7313 -31.7254 -31.7254 -31.7176 -31.7176 -31.7152 -31.7152 -12.7842 -12.7842 -12.7734 -12.7734 -12.7510 -12.7510 -12.7291 -12.7291 -11.4098 -11.4098 -11.3798 -11.3798 -11.3712 -11.3712 -11.3406 -11.3406 -11.3342 -11.3342 -11.3069 -11.3069 -11.2633 -11.2633 -11.2341 -11.2341 0.7369 0.7369 0.9306 0.9306 1.4601 1.4601 1.5623 1.5623 1.6618 1.6618 1.7039 1.7039 2.0809 2.0809 2.1143 2.1143 2.3148 2.3148 2.3368 2.3368 2.3489 2.3489 2.3793 2.3793 3.3591 3.3591 3.5100 3.5100 6.2269 6.2269 6.5923 6.5923 7.4270 7.4270 8.1758 8.1758 8.2680 8.2680 8.4333 8.4333 8.7883 8.7883 9.2854 9.2854 9.4388 9.4388 9.5415 9.5415 10.0231 10.0231 10.5678 10.5678 11.0466 11.0466 11.5689 11.5689 11.7576 11.7576 12.3181 12.3181 12.6865 12.6865 12.7763 12.7763 12.9781 12.9781 13.3530 13.3530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6922 ( 6111 PWs) bands (ev): -31.7293 -31.7293 -31.7234 -31.7234 -31.7157 -31.7157 -31.7133 -31.7133 -12.7928 -12.7928 -12.7831 -12.7831 -12.7636 -12.7636 -12.7450 -12.7450 -11.4207 -11.4207 -11.4024 -11.4024 -11.3883 -11.3883 -11.3759 -11.3759 -11.3445 -11.3445 -11.3167 -11.3167 -11.2651 -11.2651 -11.2314 -11.2314 1.0036 1.0036 1.0696 1.0696 1.4737 1.4737 1.6374 1.6374 1.6677 1.6677 1.7204 1.7204 2.0967 2.0967 2.1530 2.1530 2.3164 2.3164 2.3227 2.3227 2.3348 2.3348 2.4095 2.4095 3.6009 3.6009 3.6382 3.6382 6.8382 6.8382 6.9067 6.9067 6.9394 6.9394 7.5793 7.5793 7.9907 7.9907 8.2622 8.2622 8.6407 8.6407 8.6676 8.6676 8.9179 8.9179 9.3902 9.3902 9.6616 9.6616 9.9284 9.9284 11.4965 11.4965 11.9157 11.9157 12.0743 12.0743 12.3906 12.3906 12.4856 12.4856 12.5891 12.5891 12.6470 12.6470 12.8571 12.8571 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6659 ev ! total energy = -582.45162974 Ry Harris-Foulkes estimate = -582.45162974 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.93050975 Ry hartree contribution = 102.82912334 Ry xc contribution = -144.40089916 Ry ewald contribution = -424.94933213 Ry smearing contrib. (-TS) = -0.00001205 Ry convergence has been achieved in 8 iterations Writing output data file Y2CdGe2.save init_run : 2.86s CPU 3.04s WALL ( 1 calls) electrons : 39.15s CPU 41.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.84s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 31.67s CPU 32.06s WALL ( 9 calls) sum_band : 5.82s CPU 6.68s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.12s WALL ( 9 calls) newd : 1.54s CPU 2.48s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 171 calls) cegterg : 31.16s CPU 31.50s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.60s WALL ( 81 calls) addusdens : 1.18s CPU 2.00s WALL ( 9 calls) Called by *egterg: h_psi : 20.91s CPU 21.24s WALL ( 363 calls) s_psi : 1.06s CPU 1.08s WALL ( 363 calls) g_psi : 0.01s CPU 0.02s WALL ( 273 calls) cdiaghg : 8.56s CPU 8.60s WALL ( 345 calls) cegterg:over : 1.00s CPU 1.00s WALL ( 273 calls) cegterg:upda : 0.51s CPU 0.51s WALL ( 273 calls) cegterg:last : 0.20s CPU 0.19s WALL ( 81 calls) cdiaghg:chol : 0.36s CPU 0.38s WALL ( 345 calls) cdiaghg:inve : 0.29s CPU 0.27s WALL ( 345 calls) cdiaghg:para : 0.56s CPU 0.58s WALL ( 690 calls) Called by h_psi: h_psi:vloc : 18.42s CPU 18.76s WALL ( 363 calls) h_psi:vnl : 2.48s CPU 2.45s WALL ( 363 calls) add_vuspsi : 1.28s CPU 1.23s WALL ( 363 calls) General routines calbec : 1.62s CPU 1.64s WALL ( 444 calls) fft : 0.36s CPU 0.36s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 20.44s CPU 20.81s WALL ( 110280 calls) interpolate : 0.11s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 14.82s CPU 14.85s WALL ( 110625 calls) PWSCF : 46.06s CPU 51.61s WALL This run was terminated on: 5:58:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=