Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 54 54 15 1565 1565 238 Max 55 55 16 1567 1567 241 Sum 1945 1945 559 56377 56377 8609 bravais-lattice index = 14 lattice parameter (alat) = 9.3804 a.u. unit-cell volume = 583.6438 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 9.380391 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 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. # 2 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 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 56377 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 402, 24) NL pseudopotentials 0.29 Mb ( 201, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1565) G-vector shells 0.00 Mb ( 411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 402, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 96, 2, 24) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 15.96180, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 46.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.52E-04, avg # of iterations = 1.7 total cpu time spent up to now is 8.1 secs total energy = -74.27393654 Ry Harris-Foulkes estimate = -74.39003357 Ry estimated scf accuracy < 0.15860727 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-04, avg # of iterations = 2.8 total cpu time spent up to now is 11.0 secs total energy = -74.31462271 Ry Harris-Foulkes estimate = -74.34442673 Ry estimated scf accuracy < 0.05410814 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 2.3 total cpu time spent up to now is 13.4 secs total energy = -74.32829741 Ry Harris-Foulkes estimate = -74.32835032 Ry estimated scf accuracy < 0.00126005 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 7.3 total cpu time spent up to now is 17.0 secs total energy = -74.32858163 Ry Harris-Foulkes estimate = -74.32853210 Ry estimated scf accuracy < 0.00004796 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 3.3 total cpu time spent up to now is 19.9 secs total energy = -74.32859349 Ry Harris-Foulkes estimate = -74.32859356 Ry estimated scf accuracy < 0.00000067 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-09, avg # of iterations = 4.0 total cpu time spent up to now is 23.1 secs total energy = -74.32859424 Ry Harris-Foulkes estimate = -74.32859426 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-10, avg # of iterations = 2.7 total cpu time spent up to now is 25.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -16.4009 -16.4009 -10.5589 -10.5589 -5.0432 -5.0432 -3.5746 -3.5746 -3.5746 -3.5746 1.1854 1.1854 1.3492 1.3492 1.3492 1.3492 6.3280 6.3280 8.1567 8.1567 8.1567 8.1567 8.2006 8.2007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 7066 PWs) bands (ev): -16.3891 -16.3891 -10.5776 -10.5776 -5.0534 -5.0534 -3.6010 -3.6010 -3.5765 -3.5765 1.0633 1.0633 1.2020 1.2020 1.2471 1.2471 6.8934 6.8934 8.0733 8.0733 8.4512 8.4513 8.4845 8.4845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 7072 PWs) bands (ev): -16.3651 -16.3651 -10.6154 -10.6154 -5.0742 -5.0742 -3.6528 -3.6528 -3.5799 -3.5799 0.8017 0.8017 0.9929 0.9929 1.0558 1.0558 7.9169 7.9169 8.4103 8.4103 9.2195 9.2195 9.2669 9.2669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 7030 PWs) bands (ev): -16.3530 -16.3530 -10.6344 -10.6344 -5.0848 -5.0848 -3.6781 -3.6781 -3.5813 -3.5813 0.6777 0.6777 0.9061 0.9061 0.9657 0.9657 8.1572 8.1572 9.1505 9.1505 9.7959 9.7959 9.8648 9.8649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 7066 PWs) bands (ev): -16.3891 -16.3891 -10.5776 -10.5776 -5.0534 -5.0534 -3.6010 -3.6010 -3.5765 -3.5765 1.0633 1.0633 1.2020 1.2020 1.2471 1.2471 6.8934 6.8934 8.0733 8.0733 8.4512 8.4513 8.4845 8.4845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 7055 PWs) bands (ev): -16.3854 -16.3854 -10.5789 -10.5789 -5.0672 -5.0672 -3.6276 -3.6276 -3.5917 -3.5917 0.9492 0.9492 1.2432 1.2432 1.3511 1.3511 6.9530 6.9530 7.6410 7.6410 8.7714 8.7714 8.8132 8.8133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 7055 PWs) bands (ev): -16.3662 -16.3662 -10.6003 -10.6003 -5.1048 -5.1048 -3.6869 -3.6869 -3.6457 -3.6457 0.8626 0.8626 1.1318 1.1318 1.2435 1.2435 7.5306 7.5306 7.8175 7.8175 9.4147 9.4147 9.5227 9.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 7042 PWs) bands (ev): -16.3504 -16.3504 -10.6206 -10.6206 -5.1298 -5.1298 -3.7463 -3.7463 -3.6554 -3.6554 0.8459 0.8459 1.0150 1.0150 1.0675 1.0675 7.9652 7.9652 8.6875 8.6875 9.8092 9.8092 10.0406 10.0406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 7062 PWs) bands (ev): -16.3541 -16.3541 -10.6192 -10.6192 -5.1170 -5.1170 -3.7361 -3.7361 -3.6213 -3.6213 0.7711 0.7711 0.9521 0.9521 1.1935 1.1935 8.1085 8.1085 8.4906 8.4906 9.4711 9.4711 9.5817 9.5817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 7085 PWs) bands (ev): -16.3735 -16.3735 -10.5977 -10.5977 -5.0781 -5.0781 -3.6622 -3.6622 -3.5841 -3.5841 0.8741 0.8741 1.0293 1.0293 1.2962 1.2962 7.5442 7.5442 7.9273 7.9273 8.7248 8.7248 9.2250 9.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 7072 PWs) bands (ev): -16.3651 -16.3651 -10.6154 -10.6154 -5.0742 -5.0742 -3.6528 -3.6528 -3.5799 -3.5799 0.8017 0.8017 0.9929 0.9929 1.0558 1.0558 7.9169 7.9169 8.4103 8.4103 9.2195 9.2195 9.2669 9.2669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 7055 PWs) bands (ev): -16.3662 -16.3662 -10.6003 -10.6003 -5.1048 -5.1048 -3.6869 -3.6869 -3.6457 -3.6457 0.8626 0.8626 1.1318 1.1318 1.2435 1.2435 7.5306 7.5306 7.8175 7.8175 9.4147 9.4147 9.5227 9.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 7019 PWs) bands (ev): -16.3562 -16.3562 -10.5891 -10.5891 -5.1763 -5.1763 -3.8132 -3.8132 -3.7329 -3.7329 1.0303 1.0303 1.2450 1.2450 1.3837 1.3837 6.9469 6.9469 7.9864 7.9864 9.7438 9.7438 10.2832 10.2832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 7041 PWs) bands (ev): -16.3452 -16.3452 -10.5928 -10.5928 -5.2204 -5.2204 -3.9081 -3.9081 -3.7488 -3.7488 1.1422 1.1422 1.2404 1.2404 1.2882 1.2882 7.0744 7.0744 8.7360 8.7360 9.7493 9.7493 10.2329 10.2329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 7034 PWs) bands (ev): -16.3441 -16.3441 -10.6078 -10.6078 -5.1917 -5.1917 -3.8686 -3.8686 -3.6989 -3.6989 0.9225 0.9225 1.0743 1.0743 1.3202 1.3202 7.8390 7.8390 8.7245 8.7245 9.4095 9.4095 10.2082 10.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 7062 PWs) bands (ev): -16.3541 -16.3541 -10.6192 -10.6192 -5.1170 -5.1170 -3.7361 -3.7361 -3.6213 -3.6213 0.7711 0.7711 0.9521 0.9521 1.1935 1.1935 8.1085 8.1085 8.4906 8.4906 9.4711 9.4711 9.5817 9.5817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 7030 PWs) bands (ev): -16.3530 -16.3530 -10.6344 -10.6344 -5.0848 -5.0848 -3.6781 -3.6781 -3.5813 -3.5813 0.6777 0.6777 0.9061 0.9061 0.9657 0.9657 8.1572 8.1572 9.1505 9.1505 9.7958 9.7958 9.8648 9.8649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 7042 PWs) bands (ev): -16.3504 -16.3504 -10.6206 -10.6206 -5.1298 -5.1298 -3.7463 -3.7463 -3.6554 -3.6554 0.8459 0.8459 1.0150 1.0150 1.0675 1.0675 7.9652 7.9652 8.6875 8.6875 9.8092 9.8092 10.0406 10.0406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 7041 PWs) bands (ev): -16.3452 -16.3452 -10.5928 -10.5928 -5.2204 -5.2204 -3.9081 -3.9081 -3.7488 -3.7488 1.1422 1.1422 1.2404 1.2404 1.2882 1.2882 7.0744 7.0744 8.7360 8.7360 9.7493 9.7493 10.2329 10.2330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 7046 PWs) bands (ev): -16.3426 -16.3426 -10.5788 -10.5788 -5.2661 -5.2661 -3.9868 -3.9868 -3.7851 -3.7851 1.2587 1.2587 1.3659 1.3659 1.4128 1.4128 6.6837 6.6837 8.5812 8.5812 10.0502 10.0503 10.4884 10.4884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 7055 PWs) bands (ev): -16.3662 -16.3662 -10.6003 -10.6003 -5.1048 -5.1048 -3.6869 -3.6869 -3.6457 -3.6457 0.8626 0.8626 1.1318 1.1318 1.2435 1.2435 7.5306 7.5306 7.8175 7.8175 9.4147 9.4147 9.5227 9.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7085 PWs) bands (ev): -16.3735 -16.3735 -10.5977 -10.5977 -5.0781 -5.0781 -3.6622 -3.6622 -3.5841 -3.5841 0.8741 0.8741 1.0293 1.0293 1.2962 1.2962 7.5442 7.5442 7.9273 7.9273 8.7248 8.7248 9.2250 9.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 7068 PWs) bands (ev): -16.3515 -16.3515 -10.6054 -10.6054 -5.1614 -5.1614 -3.8099 -3.8099 -3.6830 -3.6830 0.9295 0.9295 1.0543 1.0543 1.3131 1.3131 7.5500 7.5500 8.3925 8.3925 9.5097 9.5097 10.1289 10.1289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 7034 PWs) bands (ev): -16.3441 -16.3441 -10.6078 -10.6078 -5.1912 -5.1912 -3.8763 -3.8763 -3.6914 -3.6914 0.8766 0.8766 1.2030 1.2030 1.2368 1.2368 8.1116 8.1116 8.2416 8.2416 9.4305 9.4305 10.4608 10.4608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 7042 PWs) bands (ev): -16.3504 -16.3504 -10.6206 -10.6206 -5.1298 -5.1298 -3.7463 -3.7463 -3.6554 -3.6554 0.8459 0.8459 1.0150 1.0150 1.0675 1.0675 7.9652 7.9652 8.6875 8.6875 9.8092 9.8092 10.0406 10.0406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 7062 PWs) bands (ev): -16.3541 -16.3541 -10.6192 -10.6192 -5.1170 -5.1170 -3.7361 -3.7361 -3.6213 -3.6213 0.7711 0.7711 0.9521 0.9521 1.1935 1.1935 8.1085 8.1085 8.4906 8.4906 9.4711 9.4711 9.5817 9.5818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 7068 PWs) bands (ev): -16.3515 -16.3515 -10.6054 -10.6054 -5.1614 -5.1614 -3.8099 -3.8099 -3.6830 -3.6830 0.9295 0.9295 1.0543 1.0543 1.3131 1.3131 7.5500 7.5500 8.3925 8.3925 9.5097 9.5097 10.1289 10.1289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 7041 PWs) bands (ev): -16.3452 -16.3452 -10.5928 -10.5928 -5.2204 -5.2204 -3.9081 -3.9081 -3.7488 -3.7488 1.1422 1.1422 1.2404 1.2404 1.2882 1.2882 7.0744 7.0744 8.7360 8.7360 9.7493 9.7493 10.2329 10.2330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 7034 PWs) bands (ev): -16.3415 -16.3415 -10.5938 -10.5938 -5.2370 -5.2370 -3.9535 -3.9535 -3.7351 -3.7351 1.0023 1.0023 1.3210 1.3210 1.3571 1.3571 7.3304 7.3304 8.9551 8.9551 9.0603 9.0603 10.6233 10.6234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 7034 PWs) bands (ev): -16.3441 -16.3441 -10.6078 -10.6078 -5.1912 -5.1912 -3.8763 -3.8763 -3.6914 -3.6914 0.8766 0.8766 1.2030 1.2030 1.2368 1.2368 8.1116 8.1116 8.2416 8.2416 9.4305 9.4305 10.4608 10.4608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 7034 PWs) bands (ev): -16.3441 -16.3441 -10.6078 -10.6078 -5.1917 -5.1917 -3.8686 -3.8686 -3.6989 -3.6989 0.9225 0.9225 1.0743 1.0743 1.3202 1.3202 7.8390 7.8390 8.7245 8.7245 9.4095 9.4095 10.2082 10.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 7034 PWs) bands (ev): -16.3441 -16.3441 -10.6078 -10.6078 -5.1912 -5.1912 -3.8763 -3.8763 -3.6914 -3.6914 0.8766 0.8766 1.2030 1.2030 1.2368 1.2368 8.1116 8.1116 8.2416 8.2416 9.4305 9.4305 10.4608 10.4608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8809 ev ! total energy = -74.32859427 Ry Harris-Foulkes estimate = -74.32859427 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -14.54797807 Ry hartree contribution = 12.70986681 Ry xc contribution = -17.21042547 Ry ewald contribution = -55.28005754 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CsCl.save init_run : 0.96s CPU 1.23s WALL ( 1 calls) electrons : 21.95s CPU 23.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.45s CPU 19.65s WALL ( 8 calls) sum_band : 2.59s CPU 2.66s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.91s CPU 0.92s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 544 calls) cegterg : 16.39s CPU 16.59s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.26s WALL ( 256 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 12.58s CPU 12.78s WALL ( 1273 calls) s_psi : 0.26s CPU 0.28s WALL ( 1273 calls) g_psi : 0.02s CPU 0.03s WALL ( 985 calls) cdiaghg : 2.99s CPU 2.95s WALL ( 1209 calls) cegterg:over : 0.34s CPU 0.33s WALL ( 985 calls) cegterg:upda : 0.36s CPU 0.39s WALL ( 985 calls) cegterg:last : 0.12s CPU 0.10s WALL ( 256 calls) cdiaghg:chol : 0.24s CPU 0.19s WALL ( 1209 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1209 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 2418 calls) Called by h_psi: h_psi:vloc : 11.55s CPU 11.69s WALL ( 1273 calls) h_psi:vnl : 1.00s CPU 1.07s WALL ( 1273 calls) add_vuspsi : 0.58s CPU 0.64s WALL ( 1273 calls) General routines calbec : 0.54s CPU 0.54s WALL ( 1529 calls) fft : 0.04s CPU 0.05s WALL ( 154 calls) fftw : 12.82s CPU 13.04s WALL ( 84460 calls) Parallel routines fft_scatter : 4.23s CPU 4.32s WALL ( 84614 calls) PWSCF : 24.94s CPU 30.20s WALL This run was terminated on: 17: 0:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=