Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:52 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 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 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 56 56 15 2405 2405 342 Max 57 57 16 2412 2412 345 Sum 4093 4093 1123 173463 173463 24693 bravais-lattice index = 14 lattice parameter (alat) = 13.6430 a.u. unit-cell volume = 1795.6171 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.642991 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 173463 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 630, 76) NL pseudopotentials 1.64 Mb ( 315, 342) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2408) G-vector shells 0.01 Mb ( 810) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.92 Mb ( 630, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.79 Mb ( 342, 2, 76) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 63.92288, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 104.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 22.4 secs total energy = -299.06787676 Ry Harris-Foulkes estimate = -299.34671821 Ry estimated scf accuracy < 0.39727127 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 32.4 secs total energy = -299.14141930 Ry Harris-Foulkes estimate = -299.26696334 Ry estimated scf accuracy < 0.22673947 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 4.5 total cpu time spent up to now is 41.9 secs total energy = -299.19996853 Ry Harris-Foulkes estimate = -299.21312897 Ry estimated scf accuracy < 0.02773177 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-05, avg # of iterations = 8.0 total cpu time spent up to now is 53.1 secs total energy = -299.20619334 Ry Harris-Foulkes estimate = -299.20628227 Ry estimated scf accuracy < 0.00067933 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.06E-06, avg # of iterations = 11.8 total cpu time spent up to now is 67.0 secs total energy = -299.20637223 Ry Harris-Foulkes estimate = -299.20635856 Ry estimated scf accuracy < 0.00001803 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 3.9 total cpu time spent up to now is 77.6 secs total energy = -299.20637971 Ry Harris-Foulkes estimate = -299.20637891 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-10, avg # of iterations = 3.6 total cpu time spent up to now is 88.6 secs total energy = -299.20638005 Ry Harris-Foulkes estimate = -299.20638001 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 98.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21595 PWs) bands (ev): -15.1328 -15.1328 -15.0821 -15.0821 -11.9690 -11.9690 -10.9465 -10.9465 -10.9404 -10.9404 -10.9404 -10.9404 -10.5298 -10.5298 -10.5298 -10.5298 -4.8385 -4.8385 -4.1096 -4.1096 -3.9535 -3.9535 -2.8618 -2.8618 -2.8618 -2.8618 -2.6464 -2.6464 -2.6464 -2.6464 -1.0672 -1.0672 -0.9218 -0.9218 -0.9218 -0.9218 0.6341 0.6341 0.8433 0.8433 0.8433 0.8433 1.3883 1.3883 1.3883 1.3883 1.5054 1.5054 1.5054 1.5054 1.5653 1.5653 1.7975 1.7975 2.0046 2.0046 2.0046 2.0046 2.2233 2.2233 2.2937 2.2937 2.2937 2.2937 4.1540 4.1540 8.4188 8.4189 8.5441 8.5441 8.5441 8.5442 8.6366 8.6367 8.7984 8.7984 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 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 0.3062 ( 21719 PWs) bands (ev): -15.1224 -15.1224 -15.0868 -15.0868 -11.9644 -11.9644 -10.9846 -10.9846 -10.9300 -10.9300 -10.9258 -10.9258 -10.5510 -10.5510 -10.5508 -10.5508 -4.7686 -4.7686 -4.0378 -4.0378 -3.9236 -3.9236 -2.7808 -2.7808 -2.7042 -2.7042 -2.6117 -2.6117 -2.5485 -2.5485 -1.1646 -1.1646 -0.9368 -0.9368 -0.8753 -0.8753 0.5314 0.5314 0.7058 0.7058 0.7844 0.7844 1.2464 1.2464 1.2489 1.2489 1.4011 1.4011 1.4204 1.4204 1.5156 1.5156 1.5965 1.5965 1.8475 1.8475 1.9608 1.9608 2.1088 2.1088 2.1830 2.1830 2.1955 2.1955 4.4991 4.4991 8.3149 8.3149 8.9242 8.9242 8.9987 8.9987 9.0789 9.0789 9.0832 9.0832 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 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 0.0000-0.6124 ( 21668 PWs) bands (ev): -15.1022 -15.1022 -15.1013 -15.1013 -11.9592 -11.9592 -11.0266 -11.0266 -10.9139 -10.9139 -10.9095 -10.9095 -10.5739 -10.5739 -10.5736 -10.5736 -4.6975 -4.6975 -3.9306 -3.9306 -3.9282 -3.9282 -2.6518 -2.6518 -2.6220 -2.6220 -2.4893 -2.4893 -2.4627 -2.4627 -1.3450 -1.3450 -0.8600 -0.8600 -0.8174 -0.8174 0.3071 0.3071 0.6721 0.6721 0.7149 0.7149 1.0769 1.0769 1.0786 1.0786 1.1590 1.1590 1.3092 1.3092 1.3127 1.3127 1.6866 1.6866 1.7922 1.7922 1.9114 1.9114 2.0200 2.0200 2.0831 2.0831 2.1091 2.1091 4.8292 4.8292 8.0727 8.0727 9.4822 9.4822 9.6046 9.6047 9.6677 9.6677 9.6951 9.6951 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 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 0.2887-0.1021 ( 21719 PWs) bands (ev): -15.1224 -15.1224 -15.0868 -15.0868 -11.9644 -11.9644 -10.9846 -10.9846 -10.9300 -10.9300 -10.9258 -10.9258 -10.5510 -10.5510 -10.5508 -10.5508 -4.7686 -4.7686 -4.0378 -4.0378 -3.9236 -3.9236 -2.7808 -2.7808 -2.7042 -2.7042 -2.6117 -2.6117 -2.5485 -2.5485 -1.1646 -1.1646 -0.9368 -0.9368 -0.8753 -0.8753 0.5314 0.5314 0.7058 0.7058 0.7844 0.7844 1.2464 1.2464 1.2489 1.2489 1.4011 1.4011 1.4204 1.4204 1.5156 1.5156 1.5965 1.5965 1.8475 1.8475 1.9608 1.9608 2.1088 2.1088 2.1830 2.1830 2.1955 2.1955 4.4991 4.4991 8.3149 8.3149 8.9242 8.9242 8.9987 8.9987 9.0789 9.0789 9.0832 9.0832 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 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 0.2887 0.2041 ( 21755 PWs) bands (ev): -15.1202 -15.1202 -15.0870 -15.0870 -11.9633 -11.9633 -10.9535 -10.9535 -10.9494 -10.9494 -10.9416 -10.9416 -10.5892 -10.5892 -10.5264 -10.5264 -4.7456 -4.7456 -4.0181 -4.0181 -3.9075 -3.9075 -2.7403 -2.7403 -2.6744 -2.6744 -2.5638 -2.5638 -2.5417 -2.5417 -1.0602 -1.0602 -0.9835 -0.9835 -0.9578 -0.9578 0.4459 0.4459 0.7174 0.7174 0.7600 0.7600 1.0510 1.0510 1.3784 1.3784 1.4091 1.4091 1.4634 1.4634 1.5031 1.5031 1.5053 1.5053 1.7911 1.7911 1.8658 1.8658 2.0073 2.0073 2.0678 2.0678 2.2636 2.2636 4.6050 4.6050 8.7383 8.7384 8.8812 8.8812 8.9020 8.9020 9.2172 9.2172 9.2179 9.2179 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 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 0.2887-0.7144 ( 21709 PWs) bands (ev): -15.1064 -15.1064 -15.0950 -15.0950 -11.9584 -11.9584 -10.9950 -10.9950 -10.9376 -10.9376 -10.9272 -10.9272 -10.6085 -10.6085 -10.5468 -10.5468 -4.6767 -4.6767 -3.9321 -3.9321 -3.8854 -3.8854 -2.6167 -2.6167 -2.5372 -2.5372 -2.4955 -2.4955 -2.4542 -2.4542 -1.1994 -1.1994 -0.9583 -0.9583 -0.8997 -0.8997 0.2768 0.2768 0.5611 0.5611 0.6942 0.6942 0.9001 0.9001 1.1938 1.1938 1.3044 1.3044 1.3321 1.3321 1.3966 1.3966 1.5921 1.5921 1.6563 1.6563 1.7749 1.7749 1.8986 1.8986 1.9670 1.9670 2.1686 2.1686 4.9241 4.9241 8.5594 8.5594 9.3025 9.3025 9.4723 9.4723 9.8325 9.8325 9.8891 9.8892 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 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 0.2887-0.4082 ( 21693 PWs) bands (ev): -15.1100 -15.1100 -15.0934 -15.0934 -11.9596 -11.9596 -10.9951 -10.9951 -10.9496 -10.9496 -10.9117 -10.9117 -10.5736 -10.5736 -10.5671 -10.5671 -4.6998 -4.6998 -3.9564 -3.9564 -3.8977 -3.8977 -2.6560 -2.6560 -2.5634 -2.5634 -2.5462 -2.5462 -2.4801 -2.4801 -1.1987 -1.1987 -1.0046 -1.0046 -0.8353 -0.8353 0.4021 0.4021 0.5408 0.5408 0.7020 0.7020 1.0581 1.0581 1.1234 1.1234 1.3335 1.3335 1.3953 1.3953 1.4139 1.4139 1.5946 1.5946 1.6486 1.6486 1.8396 1.8396 1.9881 1.9881 2.0841 2.0841 2.1010 2.1010 4.8240 4.8240 8.4558 8.4558 9.0765 9.0765 9.5010 9.5010 9.5347 9.5347 9.8817 9.8818 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 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 = 0.0000-0.5774 0.2041 ( 21668 PWs) bands (ev): -15.1022 -15.1022 -15.1013 -15.1013 -11.9592 -11.9592 -11.0266 -11.0266 -10.9139 -10.9139 -10.9095 -10.9095 -10.5739 -10.5739 -10.5736 -10.5736 -4.6975 -4.6975 -3.9306 -3.9306 -3.9282 -3.9282 -2.6518 -2.6518 -2.6220 -2.6220 -2.4893 -2.4893 -2.4627 -2.4627 -1.3450 -1.3450 -0.8600 -0.8600 -0.8174 -0.8174 0.3071 0.3071 0.6721 0.6721 0.7149 0.7149 1.0769 1.0769 1.0786 1.0786 1.1590 1.1590 1.3092 1.3092 1.3127 1.3127 1.6866 1.6866 1.7922 1.7922 1.9114 1.9114 2.0200 2.0200 2.0831 2.0831 2.1091 2.1091 4.8292 4.8292 8.0727 8.0727 9.4822 9.4822 9.6046 9.6046 9.6677 9.6677 9.6951 9.6951 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 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 = 0.0000-0.5774 0.5103 ( 21709 PWs) bands (ev): -15.1064 -15.1064 -15.0950 -15.0950 -11.9584 -11.9584 -10.9950 -10.9950 -10.9376 -10.9376 -10.9272 -10.9272 -10.6085 -10.6085 -10.5468 -10.5468 -4.6767 -4.6767 -3.9321 -3.9321 -3.8854 -3.8854 -2.6167 -2.6167 -2.5372 -2.5372 -2.4955 -2.4955 -2.4542 -2.4542 -1.1994 -1.1994 -0.9583 -0.9583 -0.8997 -0.8997 0.2768 0.2768 0.5611 0.5611 0.6942 0.6942 0.9001 0.9001 1.1938 1.1938 1.3044 1.3044 1.3321 1.3321 1.3966 1.3966 1.5921 1.5921 1.6563 1.6563 1.7749 1.7749 1.8986 1.8986 1.9670 1.9670 2.1686 2.1686 4.9241 4.9241 8.5594 8.5594 9.3025 9.3025 9.4723 9.4724 9.8325 9.8325 9.8891 9.8892 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 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 = 0.0000-0.5774-0.4082 ( 21732 PWs) bands (ev): -15.1075 -15.1075 -15.0919 -15.0919 -11.9579 -11.9579 -10.9614 -10.9614 -10.9583 -10.9583 -10.9363 -10.9363 -10.6536 -10.6536 -10.5230 -10.5230 -4.6527 -4.6527 -3.9227 -3.9227 -3.8584 -3.8584 -2.6068 -2.6068 -2.4722 -2.4722 -2.4432 -2.4432 -2.4321 -2.4321 -1.0677 -1.0677 -1.0631 -1.0631 -0.9325 -0.9325 0.1013 0.1013 0.6430 0.6430 0.7092 0.7092 0.7221 0.7221 1.1508 1.1508 1.3015 1.3015 1.3791 1.3791 1.4691 1.4691 1.4868 1.4868 1.6788 1.6788 1.7072 1.7072 1.7577 1.7577 1.8347 1.8347 2.2513 2.2513 5.0085 5.0085 9.0357 9.0357 9.1836 9.1836 9.4398 9.4398 9.9578 9.9578 10.1118 10.1119 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 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 = 0.2500-0.7217 0.1021 ( 21709 PWs) bands (ev): -15.1064 -15.1064 -15.0950 -15.0950 -11.9584 -11.9584 -10.9950 -10.9950 -10.9376 -10.9376 -10.9272 -10.9272 -10.6085 -10.6085 -10.5468 -10.5468 -4.6767 -4.6767 -3.9321 -3.9321 -3.8854 -3.8854 -2.6167 -2.6167 -2.5372 -2.5372 -2.4955 -2.4955 -2.4542 -2.4542 -1.1994 -1.1994 -0.9583 -0.9583 -0.8997 -0.8997 0.2768 0.2768 0.5611 0.5611 0.6942 0.6942 0.9001 0.9001 1.1938 1.1938 1.3044 1.3044 1.3321 1.3321 1.3966 1.3966 1.5921 1.5921 1.6563 1.6563 1.7749 1.7749 1.8986 1.8986 1.9670 1.9670 2.1686 2.1686 4.9241 4.9241 8.5594 8.5594 9.3025 9.3026 9.4724 9.4724 9.8325 9.8325 9.8892 9.8892 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 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 = 0.2500-0.7217 0.4082 ( 21693 PWs) bands (ev): -15.1100 -15.1100 -15.0934 -15.0934 -11.9596 -11.9596 -10.9951 -10.9951 -10.9496 -10.9496 -10.9117 -10.9117 -10.5736 -10.5736 -10.5671 -10.5671 -4.6998 -4.6998 -3.9564 -3.9564 -3.8977 -3.8977 -2.6560 -2.6560 -2.5634 -2.5634 -2.5462 -2.5462 -2.4801 -2.4801 -1.1987 -1.1987 -1.0046 -1.0046 -0.8353 -0.8353 0.4021 0.4021 0.5408 0.5408 0.7020 0.7020 1.0581 1.0581 1.1234 1.1234 1.3335 1.3335 1.3953 1.3953 1.4139 1.4139 1.5946 1.5946 1.6486 1.6486 1.8396 1.8396 1.9881 1.9881 2.0841 2.0841 2.1010 2.1010 4.8240 4.8240 8.4558 8.4558 9.0765 9.0765 9.5010 9.5010 9.5347 9.5347 9.8817 9.8818 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 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 = 0.2500-0.7217-0.2041 ( 21692 PWs) bands (ev): -15.0997 -15.0997 -15.0997 -15.0997 -11.9569 -11.9569 -10.9740 -10.9740 -10.9498 -10.9498 -10.9461 -10.9461 -10.6078 -10.6078 -10.5554 -10.5554 -4.6551 -4.6551 -3.9034 -3.9034 -3.8744 -3.8744 -2.5404 -2.5404 -2.5176 -2.5176 -2.4712 -2.4712 -2.4366 -2.4366 -1.0845 -1.0845 -1.0114 -1.0114 -0.9915 -0.9915 0.3219 0.3219 0.3480 0.3480 0.7086 0.7086 0.8946 0.8946 1.0912 1.0912 1.3644 1.3644 1.3908 1.3908 1.4339 1.4339 1.4970 1.4970 1.5760 1.5760 1.7002 1.7002 1.7758 1.7758 2.0434 2.0434 2.0694 2.0694 5.0261 5.0261 8.9051 8.9051 9.2724 9.2724 9.3765 9.3765 10.1346 10.1347 10.1368 10.1368 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 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 3.8330 ev ! total energy = -299.20638007 Ry Harris-Foulkes estimate = -299.20638006 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.82299867 Ry hartree contribution = 47.69034147 Ry xc contribution = -84.36765270 Ry ewald contribution = -219.70607016 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2GeCl6.save init_run : 2.98s CPU 3.15s WALL ( 1 calls) electrons : 91.90s CPU 92.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 2.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 78.87s CPU 79.41s WALL ( 9 calls) sum_band : 10.79s CPU 10.88s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.10s WALL ( 9 calls) newd : 2.32s CPU 2.34s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 247 calls) cegterg : 74.39s CPU 74.84s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.83s WALL ( 117 calls) addusdens : 0.34s CPU 0.35s WALL ( 9 calls) Called by *egterg: h_psi : 54.08s CPU 54.60s WALL ( 731 calls) s_psi : 2.24s CPU 2.25s WALL ( 731 calls) g_psi : 0.07s CPU 0.06s WALL ( 601 calls) cdiaghg : 13.58s CPU 13.70s WALL ( 705 calls) cegterg:over : 2.41s CPU 2.34s WALL ( 601 calls) cegterg:upda : 2.12s CPU 2.06s WALL ( 601 calls) cegterg:last : 0.53s CPU 0.52s WALL ( 117 calls) cdiaghg:chol : 0.53s CPU 0.60s WALL ( 705 calls) cdiaghg:inve : 0.42s CPU 0.46s WALL ( 705 calls) cdiaghg:para : 0.98s CPU 0.92s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 47.61s CPU 48.07s WALL ( 731 calls) h_psi:vnl : 6.36s CPU 6.44s WALL ( 731 calls) add_vuspsi : 3.46s CPU 3.54s WALL ( 731 calls) General routines calbec : 3.81s CPU 3.83s WALL ( 848 calls) fft : 0.16s CPU 0.17s WALL ( 173 calls) fftw : 53.62s CPU 54.13s WALL ( 121736 calls) Parallel routines fft_scatter : 28.56s CPU 28.82s WALL ( 121909 calls) PWSCF : 1m40.28s CPU 1m43.82s WALL This run was terminated on: 8: 0:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=