Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:58: 3 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 31 31 9 1002 1002 149 Max 32 32 10 1008 1008 153 Sum 2287 2287 649 72377 72377 10849 bravais-lattice index = 14 lattice parameter (alat) = 10.1968 a.u. unit-cell volume = 749.6885 (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)= 10.196833 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 I 7.00 126.90450 I( 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: 72377 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 260, 24) NL pseudopotentials 0.19 Mb ( 130, 96) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1007) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 260, 96) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.07 Mb ( 96, 2, 24) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 15.96173, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.5 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.8 secs total energy = -73.02127101 Ry Harris-Foulkes estimate = -73.08166145 Ry estimated scf accuracy < 0.09045884 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 3.1 total cpu time spent up to now is 21.5 secs total energy = -73.04468734 Ry Harris-Foulkes estimate = -73.05214237 Ry estimated scf accuracy < 0.01282290 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 3.5 total cpu time spent up to now is 27.1 secs total energy = -73.04817254 Ry Harris-Foulkes estimate = -73.04810091 Ry estimated scf accuracy < 0.00045594 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-06, avg # of iterations = 6.3 total cpu time spent up to now is 34.3 secs total energy = -73.04832627 Ry Harris-Foulkes estimate = -73.04828921 Ry estimated scf accuracy < 0.00002674 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 3.1 total cpu time spent up to now is 39.2 secs total energy = -73.04833527 Ry Harris-Foulkes estimate = -73.04833484 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-10, avg # of iterations = 4.8 total cpu time spent up to now is 46.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -16.8756 -16.8756 -8.5253 -8.5253 -5.6154 -5.6154 -4.1588 -4.1588 -4.1588 -4.1588 0.9990 0.9990 2.0113 2.0113 2.0113 2.0113 5.8325 5.8325 7.2107 7.2107 7.2107 7.2107 7.2514 7.2514 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 ( 9075 PWs) bands (ev): -16.8715 -16.8715 -8.5431 -8.5431 -5.6079 -5.6079 -4.1593 -4.1593 -4.1514 -4.1514 0.8688 0.8688 1.7752 1.7752 1.8832 1.8832 6.3971 6.3971 7.2170 7.2170 7.4876 7.4876 7.5102 7.5103 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 ( 9066 PWs) bands (ev): -16.8634 -16.8634 -8.5782 -8.5782 -5.5933 -5.5933 -4.1601 -4.1601 -4.1363 -4.1363 0.6175 0.6175 1.4184 1.4184 1.6537 1.6537 7.2820 7.2820 7.7315 7.7315 8.2584 8.2585 8.2700 8.2701 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 ( 9030 PWs) bands (ev): -16.8593 -16.8593 -8.5955 -8.5955 -5.5862 -5.5862 -4.1605 -4.1605 -4.1287 -4.1287 0.4958 0.4958 1.2757 1.2757 1.5495 1.5495 7.7318 7.7318 8.0872 8.0872 9.0394 9.0394 9.0474 9.0474 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 ( 9075 PWs) bands (ev): -16.8715 -16.8715 -8.5431 -8.5431 -5.6079 -5.6079 -4.1593 -4.1593 -4.1514 -4.1514 0.8688 0.8688 1.7752 1.7752 1.8832 1.8832 6.3971 6.3971 7.2170 7.2170 7.4876 7.4876 7.5102 7.5103 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 ( 9077 PWs) bands (ev): -16.8703 -16.8703 -8.5417 -8.5417 -5.6147 -5.6147 -4.1867 -4.1867 -4.1457 -4.1457 0.8465 0.8465 1.7076 1.7076 1.9754 1.9754 6.4106 6.4106 6.7865 6.7865 7.7955 7.7955 7.8452 7.8452 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 ( 9070 PWs) bands (ev): -16.8636 -16.8636 -8.5565 -8.5565 -5.6204 -5.6204 -4.1999 -4.1999 -4.1723 -4.1723 0.7249 0.7249 1.5206 1.5206 1.8169 1.8169 6.7423 6.7423 7.2086 7.2086 8.4609 8.4609 8.5028 8.5028 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 ( 9058 PWs) bands (ev): -16.8583 -16.8583 -8.5725 -8.5725 -5.6200 -5.6200 -4.2154 -4.2154 -4.1740 -4.1740 0.6271 0.6271 1.3925 1.3925 1.6214 1.6214 7.2669 7.2669 8.0165 8.0165 9.0097 9.0098 9.1936 9.1937 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 ( 9054 PWs) bands (ev): -16.8595 -16.8595 -8.5738 -8.5738 -5.6143 -5.6143 -4.2203 -4.2203 -4.1440 -4.1440 0.6085 0.6085 1.3843 1.3843 1.6668 1.6668 7.4443 7.4443 7.8046 7.8046 8.4153 8.4153 8.7429 8.7429 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 ( 9049 PWs) bands (ev): -16.8662 -16.8662 -8.5592 -8.5592 -5.6078 -5.6078 -4.1917 -4.1917 -4.1334 -4.1334 0.7260 0.7260 1.5340 1.5340 1.8265 1.8265 6.9633 6.9633 7.1427 7.1427 7.7082 7.7082 8.3443 8.3445 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 ( 9066 PWs) bands (ev): -16.8634 -16.8634 -8.5782 -8.5782 -5.5933 -5.5933 -4.1601 -4.1601 -4.1364 -4.1364 0.6175 0.6175 1.4184 1.4184 1.6537 1.6537 7.2820 7.2820 7.7315 7.7315 8.2584 8.2585 8.2700 8.2701 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 ( 9070 PWs) bands (ev): -16.8636 -16.8636 -8.5565 -8.5565 -5.6204 -5.6204 -4.1999 -4.1999 -4.1723 -4.1723 0.7249 0.7249 1.5206 1.5206 1.8169 1.8169 6.7423 6.7423 7.2086 7.2086 8.4609 8.4609 8.5028 8.5028 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 ( 9068 PWs) bands (ev): -16.8600 -16.8600 -8.5302 -8.5302 -5.6666 -5.6666 -4.2711 -4.2711 -4.2431 -4.2431 0.8491 0.8491 1.5975 1.5975 1.9460 1.9460 6.2054 6.2054 7.2610 7.2610 8.3665 8.3665 9.2426 9.2426 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 ( 9041 PWs) bands (ev): -16.8562 -16.8562 -8.5253 -8.5253 -5.6880 -5.6880 -4.3383 -4.3383 -4.2411 -4.2411 0.8750 0.8750 1.6208 1.6208 1.8108 1.8108 6.3564 6.3564 8.0229 8.0229 8.9008 8.9008 9.1328 9.1329 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 ( 9048 PWs) bands (ev): -16.8559 -16.8559 -8.5473 -8.5473 -5.6627 -5.6627 -4.3120 -4.3120 -4.1931 -4.1931 0.7381 0.7381 1.5204 1.5204 1.6926 1.6926 7.1302 7.1302 8.0291 8.0291 8.5488 8.5488 9.0243 9.0244 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 ( 9054 PWs) bands (ev): -16.8595 -16.8595 -8.5738 -8.5738 -5.6143 -5.6143 -4.2203 -4.2203 -4.1440 -4.1440 0.6085 0.6085 1.3843 1.3843 1.6668 1.6668 7.4443 7.4443 7.8046 7.8046 8.4153 8.4153 8.7429 8.7429 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 ( 9030 PWs) bands (ev): -16.8593 -16.8593 -8.5955 -8.5955 -5.5862 -5.5862 -4.1605 -4.1605 -4.1287 -4.1287 0.4958 0.4958 1.2757 1.2757 1.5495 1.5495 7.7318 7.7318 8.0872 8.0872 9.0394 9.0394 9.0474 9.0474 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 ( 9058 PWs) bands (ev): -16.8583 -16.8583 -8.5725 -8.5725 -5.6200 -5.6200 -4.2154 -4.2154 -4.1740 -4.1740 0.6271 0.6271 1.3925 1.3925 1.6214 1.6214 7.2669 7.2669 8.0165 8.0165 9.0097 9.0098 9.1936 9.1937 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 ( 9041 PWs) bands (ev): -16.8562 -16.8562 -8.5253 -8.5253 -5.6880 -5.6880 -4.3383 -4.3383 -4.2411 -4.2411 0.8750 0.8750 1.6208 1.6208 1.8108 1.8108 6.3564 6.3564 8.0229 8.0229 8.9008 8.9008 9.1326 9.1327 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 ( 9024 PWs) bands (ev): -16.8552 -16.8552 -8.5010 -8.5010 -5.7222 -5.7222 -4.3982 -4.3982 -4.2715 -4.2715 0.9911 0.9911 1.7176 1.7176 1.9491 1.9491 5.9839 5.9839 7.8400 7.8400 8.6176 8.6176 9.2053 9.2054 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 ( 9070 PWs) bands (ev): -16.8636 -16.8636 -8.5565 -8.5565 -5.6204 -5.6204 -4.1999 -4.1999 -4.1723 -4.1723 0.7249 0.7249 1.5206 1.5206 1.8169 1.8169 6.7423 6.7423 7.2086 7.2086 8.4609 8.4609 8.5028 8.5028 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 ( 9049 PWs) bands (ev): -16.8662 -16.8662 -8.5592 -8.5592 -5.6078 -5.6078 -4.1917 -4.1917 -4.1334 -4.1334 0.7260 0.7260 1.5340 1.5340 1.8265 1.8265 6.9633 6.9634 7.1427 7.1427 7.7082 7.7082 8.3440 8.3440 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 ( 9048 PWs) bands (ev): -16.8585 -16.8585 -8.5506 -8.5506 -5.6478 -5.6478 -4.2722 -4.2722 -4.1899 -4.1899 0.7355 0.7355 1.4875 1.4875 1.7713 1.7713 6.8066 6.8066 7.6856 7.6856 8.6838 8.6839 9.0612 9.0612 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 ( 9040 PWs) bands (ev): -16.8559 -16.8559 -8.5473 -8.5473 -5.6625 -5.6625 -4.3155 -4.3155 -4.1897 -4.1897 0.7372 0.7372 1.5280 1.5280 1.6854 1.6854 7.3995 7.3995 7.5027 7.5027 8.7429 8.7429 8.9224 8.9224 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 ( 9058 PWs) bands (ev): -16.8583 -16.8583 -8.5725 -8.5725 -5.6200 -5.6200 -4.2154 -4.2154 -4.1740 -4.1740 0.6271 0.6271 1.3925 1.3925 1.6214 1.6214 7.2669 7.2669 8.0165 8.0165 9.0097 9.0098 9.1936 9.1937 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 ( 9054 PWs) bands (ev): -16.8595 -16.8595 -8.5738 -8.5738 -5.6143 -5.6143 -4.2203 -4.2203 -4.1440 -4.1440 0.6085 0.6085 1.3843 1.3843 1.6668 1.6668 7.4443 7.4443 7.8046 7.8046 8.4153 8.4153 8.7429 8.7429 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 ( 9048 PWs) bands (ev): -16.8585 -16.8585 -8.5506 -8.5506 -5.6478 -5.6478 -4.2722 -4.2722 -4.1899 -4.1899 0.7355 0.7355 1.4875 1.4875 1.7713 1.7713 6.8066 6.8066 7.6856 7.6856 8.6838 8.6839 9.0612 9.0612 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 ( 9041 PWs) bands (ev): -16.8562 -16.8562 -8.5253 -8.5253 -5.6880 -5.6880 -4.3383 -4.3383 -4.2411 -4.2411 0.8750 0.8750 1.6208 1.6208 1.8108 1.8108 6.3564 6.3564 8.0229 8.0229 8.9007 8.9008 9.1326 9.1327 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 ( 9042 PWs) bands (ev): -16.8549 -16.8549 -8.5234 -8.5234 -5.6969 -5.6969 -4.3734 -4.3734 -4.2243 -4.2243 0.8582 0.8582 1.6523 1.6523 1.7717 1.7717 6.6143 6.6143 8.1926 8.1926 8.3336 8.3336 8.8792 8.8793 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 ( 9040 PWs) bands (ev): -16.8559 -16.8559 -8.5473 -8.5473 -5.6625 -5.6625 -4.3155 -4.3155 -4.1897 -4.1897 0.7372 0.7372 1.5280 1.5280 1.6854 1.6854 7.3995 7.3995 7.5027 7.5027 8.7429 8.7429 8.9224 8.9224 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 ( 9048 PWs) bands (ev): -16.8559 -16.8559 -8.5473 -8.5473 -5.6627 -5.6627 -4.3120 -4.3120 -4.1931 -4.1931 0.7381 0.7381 1.5204 1.5204 1.6926 1.6926 7.1302 7.1302 8.0291 8.0291 8.5488 8.5488 9.0243 9.0243 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 ( 9040 PWs) bands (ev): -16.8559 -16.8559 -8.5473 -8.5473 -5.6625 -5.6625 -4.3155 -4.3155 -4.1897 -4.1897 0.7372 0.7372 1.5280 1.5280 1.6854 1.6854 7.3995 7.3995 7.5027 7.5027 8.7429 8.7429 8.9224 8.9224 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 2.7267 ev ! total energy = -73.04833576 Ry Harris-Foulkes estimate = -73.04833574 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.93454399 Ry hartree contribution = 9.88420613 Ry xc contribution = -22.14411192 Ry ewald contribution = -50.85388599 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file CsI.save init_run : 3.91s CPU 2.09s WALL ( 1 calls) electrons : 81.86s CPU 42.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.77s CPU 1.44s WALL ( 1 calls) potinit : 0.06s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 70.57s CPU 36.79s WALL ( 7 calls) sum_band : 7.96s CPU 4.24s WALL ( 7 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 7 calls) v_h : 0.01s CPU 0.00s WALL ( 7 calls) v_xc : 0.06s CPU 0.04s WALL ( 7 calls) newd : 3.68s CPU 1.88s WALL ( 7 calls) mix_rho : 0.05s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.08s WALL ( 480 calls) cegterg : 68.09s CPU 35.55s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.39s WALL ( 224 calls) addusdens : 0.25s CPU 0.16s WALL ( 7 calls) Called by *egterg: h_psi : 42.34s CPU 22.32s WALL ( 1238 calls) s_psi : 0.58s CPU 0.33s WALL ( 1238 calls) g_psi : 0.04s CPU 0.02s WALL ( 982 calls) cdiaghg : 23.19s CPU 11.85s WALL ( 1174 calls) cegterg:over : 1.57s CPU 0.85s WALL ( 982 calls) cegterg:upda : 1.24s CPU 0.66s WALL ( 982 calls) cegterg:last : 0.39s CPU 0.21s WALL ( 234 calls) cdiaghg:chol : 1.05s CPU 0.50s WALL ( 1174 calls) cdiaghg:inve : 0.21s CPU 0.11s WALL ( 1174 calls) cdiaghg:para : 1.70s CPU 0.91s WALL ( 2348 calls) Called by h_psi: h_psi:vloc : 39.33s CPU 20.79s WALL ( 1238 calls) h_psi:vnl : 2.99s CPU 1.52s WALL ( 1238 calls) add_vuspsi : 1.77s CPU 0.91s WALL ( 1238 calls) General routines calbec : 1.54s CPU 0.78s WALL ( 1462 calls) fft : 0.22s CPU 0.12s WALL ( 135 calls) fftw : 44.72s CPU 23.63s WALL ( 78792 calls) Parallel routines fft_scatter : 33.82s CPU 17.67s WALL ( 78927 calls) PWSCF : 1m29.85s CPU 0m49.51s WALL This run was terminated on: 3:58:52 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=