Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:53 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 59 59 16 2554 2554 363 Max 60 60 17 2559 2559 367 Sum 4267 4267 1159 184007 184007 26229 bravais-lattice index = 14 lattice parameter (alat) = 13.9062 a.u. unit-cell volume = 1901.5738 (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)= 13.906230 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Zr 4.00 91.22400 Zr( 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: 184007 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 656, 76) NL pseudopotentials 1.72 Mb ( 328, 344) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2555) G-vector shells 0.01 Mb ( 846) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 656, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.80 Mb ( 344, 2, 76) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 63.92142, renormalised to 64.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 105.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -297.38971880 Ry Harris-Foulkes estimate = -297.69861868 Ry estimated scf accuracy < 0.43779271 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 2.4 total cpu time spent up to now is 29.2 secs total energy = -297.40547348 Ry Harris-Foulkes estimate = -297.63979749 Ry estimated scf accuracy < 0.46537194 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 2.3 total cpu time spent up to now is 36.8 secs total energy = -297.53121743 Ry Harris-Foulkes estimate = -297.57451020 Ry estimated scf accuracy < 0.11363383 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 3.1 total cpu time spent up to now is 44.3 secs total energy = -297.54743873 Ry Harris-Foulkes estimate = -297.54797587 Ry estimated scf accuracy < 0.00233601 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 9.2 total cpu time spent up to now is 56.0 secs total energy = -297.54826460 Ry Harris-Foulkes estimate = -297.54840057 Ry estimated scf accuracy < 0.00032225 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 63.6 secs total energy = -297.54833380 Ry Harris-Foulkes estimate = -297.54833764 Ry estimated scf accuracy < 0.00000874 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.5 total cpu time spent up to now is 73.2 secs total energy = -297.54833791 Ry Harris-Foulkes estimate = -297.54833815 Ry estimated scf accuracy < 0.00000110 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.9 total cpu time spent up to now is 81.3 secs total energy = -297.54833825 Ry Harris-Foulkes estimate = -297.54833827 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-11, avg # of iterations = 3.6 total cpu time spent up to now is 91.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22995 PWs) bands (ev): -15.5831 -15.5831 -15.5503 -15.5503 -11.3488 -11.3488 -10.8559 -10.8559 -10.8559 -10.8559 -10.8282 -10.8282 -10.8077 -10.8077 -10.8077 -10.8077 -4.5114 -4.5114 -4.3720 -4.3720 -3.2276 -3.2276 -3.2276 -3.2276 -2.9861 -2.9861 -2.9861 -2.9861 -0.9983 -0.9983 -0.1512 -0.1512 -0.1512 -0.1512 0.0188 0.0188 0.1855 0.1855 0.1855 0.1855 0.2191 0.2191 0.3229 0.3229 0.3229 0.3229 1.2489 1.2489 1.2489 1.2489 1.3056 1.3056 1.7067 1.7067 1.8784 1.8784 1.8841 1.8841 1.8841 1.8841 1.9447 1.9447 1.9447 1.9447 5.5939 5.5939 5.5939 5.5939 5.6590 5.6590 8.1117 8.1117 8.3003 8.3003 8.3003 8.3003 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 ( 22991 PWs) bands (ev): -15.5768 -15.5768 -15.5537 -15.5537 -11.3300 -11.3300 -10.8807 -10.8807 -10.8797 -10.8797 -10.8606 -10.8606 -10.7975 -10.7975 -10.7855 -10.7855 -4.4547 -4.4547 -4.3579 -4.3579 -3.1601 -3.1601 -3.0966 -3.0966 -2.9834 -2.9834 -2.9314 -2.9314 -0.8462 -0.8462 -0.2626 -0.2626 -0.2602 -0.2602 -0.0528 -0.0528 0.0618 0.0618 0.1401 0.1401 0.1493 0.1493 0.4256 0.4256 0.4749 0.4749 1.1404 1.1404 1.1578 1.1578 1.3366 1.3366 1.4303 1.4303 1.7247 1.7247 1.7772 1.7772 1.7980 1.7980 1.8532 1.8532 1.8635 1.8635 5.6537 5.6537 5.6872 5.6872 5.7488 5.7488 8.6643 8.6643 8.6648 8.6648 8.6679 8.6680 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 ( 23024 PWs) bands (ev): -15.5640 -15.5640 -15.5637 -15.5637 -11.3067 -11.3067 -10.9092 -10.9092 -10.8957 -10.8957 -10.8955 -10.8955 -10.7849 -10.7849 -10.7714 -10.7714 -4.3764 -4.3764 -4.3651 -4.3651 -3.0578 -3.0578 -3.0132 -3.0132 -2.9118 -2.9118 -2.9082 -2.9082 -0.6977 -0.6977 -0.3392 -0.3392 -0.3380 -0.3380 -0.1347 -0.1347 -0.0598 -0.0598 0.0664 0.0664 0.1067 0.1067 0.5582 0.5582 0.5992 0.5992 1.0190 1.0190 1.0447 1.0447 1.0476 1.0476 1.4306 1.4306 1.6274 1.6274 1.6933 1.6933 1.6965 1.6965 1.7373 1.7373 1.7964 1.7964 5.7026 5.7026 5.7663 5.7663 5.8276 5.8276 8.5747 8.5747 8.5794 8.5794 9.4021 9.4024 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 ( 22991 PWs) bands (ev): -15.5768 -15.5768 -15.5537 -15.5537 -11.3300 -11.3300 -10.8807 -10.8807 -10.8797 -10.8797 -10.8606 -10.8606 -10.7975 -10.7975 -10.7855 -10.7855 -4.4547 -4.4547 -4.3579 -4.3579 -3.1601 -3.1601 -3.0966 -3.0966 -2.9834 -2.9834 -2.9314 -2.9314 -0.8462 -0.8462 -0.2626 -0.2626 -0.2602 -0.2602 -0.0528 -0.0528 0.0618 0.0618 0.1401 0.1401 0.1493 0.1493 0.4256 0.4256 0.4749 0.4749 1.1404 1.1404 1.1578 1.1578 1.3366 1.3366 1.4303 1.4303 1.7247 1.7247 1.7772 1.7772 1.7980 1.7980 1.8532 1.8532 1.8635 1.8635 5.6537 5.6537 5.6872 5.6872 5.7488 5.7488 8.6643 8.6643 8.6648 8.6648 8.6679 8.6680 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 ( 22932 PWs) bands (ev): -15.5756 -15.5756 -15.5540 -15.5540 -11.3252 -11.3252 -10.9183 -10.9183 -10.8532 -10.8532 -10.8315 -10.8315 -10.8155 -10.8155 -10.8002 -10.8002 -4.4378 -4.4378 -4.3496 -4.3496 -3.1255 -3.1255 -3.0714 -3.0714 -2.9476 -2.9476 -2.9398 -2.9398 -0.8090 -0.8090 -0.3939 -0.3939 -0.1633 -0.1633 -0.1167 -0.1167 0.0970 0.0970 0.1116 0.1116 0.2870 0.2870 0.3026 0.3026 0.4420 0.4420 1.1615 1.1615 1.1961 1.1961 1.2404 1.2404 1.4387 1.4387 1.6387 1.6387 1.6871 1.6871 1.7166 1.7166 1.7981 1.7981 1.9172 1.9172 5.5800 5.5800 5.7777 5.7777 5.8351 5.8351 8.2745 8.2745 8.7715 8.7716 8.8233 8.8235 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 ( 22999 PWs) bands (ev): -15.5671 -15.5671 -15.5596 -15.5596 -11.3024 -11.3024 -10.9525 -10.9525 -10.8807 -10.8807 -10.8461 -10.8461 -10.8015 -10.8015 -10.7901 -10.7901 -4.3717 -4.3717 -4.3426 -4.3426 -3.0254 -3.0254 -2.9569 -2.9569 -2.9265 -2.9265 -2.8948 -2.8948 -0.6546 -0.6546 -0.4666 -0.4666 -0.2728 -0.2728 -0.2210 -0.2210 0.0008 0.0008 0.0884 0.0884 0.1915 0.1915 0.4408 0.4408 0.5047 0.5047 1.0594 1.0594 1.1078 1.1078 1.2151 1.2151 1.2993 1.2993 1.5237 1.5237 1.5610 1.5610 1.5999 1.5999 1.6930 1.6930 1.8190 1.8190 5.6564 5.6564 5.8487 5.8487 5.9166 5.9166 8.1555 8.1555 8.7192 8.7192 9.4715 9.4718 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 ( 23002 PWs) bands (ev): -15.5692 -15.5692 -15.5584 -15.5584 -11.3085 -11.3085 -10.9351 -10.9351 -10.8958 -10.8958 -10.8299 -10.8299 -10.8176 -10.8176 -10.7767 -10.7767 -4.3923 -4.3923 -4.3470 -4.3470 -3.0595 -3.0595 -2.9750 -2.9750 -2.9619 -2.9619 -2.9034 -2.9034 -0.6658 -0.6658 -0.4212 -0.4212 -0.3384 -0.3384 -0.1497 -0.1497 -0.0024 -0.0024 0.0867 0.0867 0.2491 0.2491 0.3370 0.3370 0.5802 0.5802 1.0510 1.0510 1.1379 1.1379 1.2849 1.2849 1.3059 1.3059 1.5201 1.5201 1.6507 1.6507 1.6952 1.6952 1.7469 1.7469 1.7720 1.7720 5.7320 5.7320 5.7613 5.7613 5.8390 5.8390 8.4387 8.4387 8.5567 8.5567 9.3920 9.3922 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 ( 23024 PWs) bands (ev): -15.5640 -15.5640 -15.5637 -15.5637 -11.3067 -11.3067 -10.9092 -10.9092 -10.8957 -10.8957 -10.8955 -10.8955 -10.7849 -10.7849 -10.7714 -10.7714 -4.3764 -4.3764 -4.3651 -4.3651 -3.0578 -3.0578 -3.0132 -3.0132 -2.9118 -2.9118 -2.9082 -2.9082 -0.6977 -0.6977 -0.3392 -0.3392 -0.3380 -0.3380 -0.1347 -0.1347 -0.0598 -0.0598 0.0664 0.0664 0.1067 0.1067 0.5582 0.5582 0.5992 0.5992 1.0190 1.0190 1.0447 1.0447 1.0476 1.0476 1.4306 1.4306 1.6274 1.6274 1.6933 1.6933 1.6965 1.6965 1.7373 1.7373 1.7964 1.7964 5.7026 5.7026 5.7663 5.7663 5.8276 5.8276 8.5747 8.5747 8.5794 8.5794 9.4021 9.4025 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 ( 22999 PWs) bands (ev): -15.5671 -15.5671 -15.5596 -15.5596 -11.3024 -11.3024 -10.9525 -10.9525 -10.8807 -10.8807 -10.8461 -10.8461 -10.8015 -10.8015 -10.7901 -10.7901 -4.3717 -4.3717 -4.3426 -4.3426 -3.0254 -3.0254 -2.9569 -2.9569 -2.9265 -2.9265 -2.8948 -2.8948 -0.6546 -0.6546 -0.4666 -0.4666 -0.2728 -0.2728 -0.2210 -0.2210 0.0008 0.0008 0.0884 0.0884 0.1915 0.1915 0.4408 0.4408 0.5047 0.5047 1.0594 1.0594 1.1078 1.1078 1.2151 1.2151 1.2993 1.2993 1.5237 1.5237 1.5610 1.5610 1.5999 1.5999 1.6930 1.6930 1.8190 1.8190 5.6564 5.6564 5.8487 5.8487 5.9166 5.9166 8.1555 8.1555 8.7192 8.7192 9.4715 9.4717 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 ( 22972 PWs) bands (ev): -15.5681 -15.5681 -15.5576 -15.5576 -11.2999 -11.2999 -10.9614 -10.9614 -10.8505 -10.8505 -10.8391 -10.8391 -10.8232 -10.8232 -10.8092 -10.8092 -4.3618 -4.3618 -4.3269 -4.3269 -3.0145 -3.0145 -2.9097 -2.9097 -2.8928 -2.8928 -2.8848 -2.8848 -0.7395 -0.7395 -0.3990 -0.3990 -0.3651 -0.3651 -0.1525 -0.1525 0.0595 0.0595 0.1169 0.1169 0.2604 0.2604 0.2836 0.2836 0.4852 0.4852 1.0670 1.0670 1.0706 1.0706 1.2274 1.2274 1.2320 1.2320 1.4119 1.4119 1.4764 1.4764 1.5611 1.5611 1.6443 1.6443 1.9060 1.9060 5.5565 5.5565 5.9530 5.9530 6.0192 6.0192 7.8444 7.8444 8.8794 8.8794 9.4651 9.4651 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 ( 22999 PWs) bands (ev): -15.5671 -15.5671 -15.5596 -15.5596 -11.3024 -11.3024 -10.9525 -10.9525 -10.8807 -10.8807 -10.8461 -10.8461 -10.8015 -10.8015 -10.7901 -10.7901 -4.3717 -4.3717 -4.3426 -4.3426 -3.0254 -3.0254 -2.9569 -2.9569 -2.9265 -2.9265 -2.8948 -2.8948 -0.6546 -0.6546 -0.4666 -0.4666 -0.2728 -0.2728 -0.2210 -0.2210 0.0008 0.0008 0.0884 0.0884 0.1915 0.1915 0.4408 0.4408 0.5047 0.5047 1.0594 1.0594 1.1078 1.1078 1.2151 1.2151 1.2993 1.2993 1.5237 1.5237 1.5610 1.5610 1.5999 1.5999 1.6930 1.6930 1.8190 1.8190 5.6564 5.6564 5.8487 5.8487 5.9166 5.9166 8.1555 8.1555 8.7192 8.7192 9.4715 9.4716 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 ( 23002 PWs) bands (ev): -15.5692 -15.5692 -15.5584 -15.5584 -11.3085 -11.3085 -10.9351 -10.9351 -10.8958 -10.8958 -10.8299 -10.8299 -10.8176 -10.8176 -10.7767 -10.7767 -4.3923 -4.3923 -4.3470 -4.3470 -3.0595 -3.0595 -2.9750 -2.9750 -2.9619 -2.9619 -2.9034 -2.9034 -0.6658 -0.6658 -0.4212 -0.4212 -0.3384 -0.3384 -0.1497 -0.1497 -0.0024 -0.0024 0.0867 0.0867 0.2491 0.2491 0.3370 0.3370 0.5802 0.5802 1.0510 1.0510 1.1379 1.1379 1.2849 1.2849 1.3059 1.3059 1.5201 1.5201 1.6507 1.6507 1.6952 1.6952 1.7469 1.7469 1.7720 1.7720 5.7320 5.7320 5.7613 5.7613 5.8390 5.8390 8.4387 8.4387 8.5567 8.5567 9.2471 9.3923 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 ( 22940 PWs) bands (ev): -15.5628 -15.5628 -15.5628 -15.5628 -11.2947 -11.2947 -10.9714 -10.9714 -10.8783 -10.8783 -10.8299 -10.8299 -10.8142 -10.8142 -10.7947 -10.7947 -4.3482 -4.3482 -4.3401 -4.3401 -2.9643 -2.9643 -2.9521 -2.9521 -2.9093 -2.9093 -2.8837 -2.8837 -0.5795 -0.5795 -0.5354 -0.5354 -0.2533 -0.2533 -0.1944 -0.1944 -0.1777 -0.1777 0.0984 0.0984 0.3546 0.3546 0.3854 0.3854 0.4152 0.4152 1.1149 1.1149 1.1301 1.1301 1.2126 1.2126 1.3159 1.3159 1.4014 1.4014 1.4323 1.4323 1.5738 1.5738 1.7043 1.7043 1.7324 1.7324 5.7369 5.7369 5.7839 5.7839 5.9929 5.9929 8.0706 8.0706 8.6600 8.6600 9.9058 9.9075 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 3.5485 ev ! total energy = -297.54833828 Ry Harris-Foulkes estimate = -297.54833828 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.25003571 Ry hartree contribution = 47.78555542 Ry xc contribution = -84.30649218 Ry ewald contribution = -217.77736581 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2ZrCl6.save init_run : 3.11s CPU 3.28s WALL ( 1 calls) electrons : 84.35s CPU 85.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.51s CPU 2.58s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 71.36s CPU 71.99s WALL ( 10 calls) sum_band : 10.48s CPU 10.58s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 2.56s CPU 2.60s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.30s WALL ( 273 calls) cegterg : 66.03s CPU 66.58s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.90s WALL ( 130 calls) addusdens : 0.35s CPU 0.36s WALL ( 10 calls) Called by *egterg: h_psi : 51.62s CPU 52.10s WALL ( 595 calls) s_psi : 2.61s CPU 2.63s WALL ( 595 calls) g_psi : 0.07s CPU 0.07s WALL ( 452 calls) cdiaghg : 8.24s CPU 8.30s WALL ( 569 calls) cegterg:over : 2.03s CPU 2.02s WALL ( 452 calls) cegterg:upda : 1.73s CPU 1.74s WALL ( 452 calls) cegterg:last : 0.58s CPU 0.57s WALL ( 130 calls) cdiaghg:chol : 0.37s CPU 0.39s WALL ( 569 calls) cdiaghg:inve : 0.28s CPU 0.25s WALL ( 569 calls) cdiaghg:para : 0.48s CPU 0.48s WALL ( 1138 calls) Called by h_psi: h_psi:vloc : 44.82s CPU 45.30s WALL ( 595 calls) h_psi:vnl : 6.70s CPU 6.71s WALL ( 595 calls) add_vuspsi : 3.70s CPU 3.69s WALL ( 595 calls) General routines calbec : 4.01s CPU 4.05s WALL ( 725 calls) fft : 0.20s CPU 0.17s WALL ( 192 calls) fftw : 50.27s CPU 50.71s WALL ( 130924 calls) Parallel routines fft_scatter : 23.16s CPU 23.67s WALL ( 131116 calls) PWSCF : 1m32.38s CPU 1m36.02s WALL This run was terminated on: 8: 0:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=