Program PWSCF v.5.4.0 starts on 20Mar2017 at 23:41:55 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 & 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 18 12 3 863 469 69 Max 20 13 4 873 487 80 Sum 1369 913 253 62553 34413 5323 bravais-lattice index = 14 lattice parameter (alat) = 8.4660 a.u. unit-cell volume = 816.3801 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 8.465972 celldm(2)= 1.000000 celldm(3)= 1.553571 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.553571 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.643678 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) I 7.00 126.90450 I( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1609195), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3218391), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1609195), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3218391), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1609195), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3218391), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1609195), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3218391), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1609195), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3218391), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1609195), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3218391), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1609195), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3218391), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1609195), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3218391), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1609195), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1609195), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1609195), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1609195), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 62553 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 34413 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 144, 32) NL pseudopotentials 0.11 Mb ( 72, 102) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 871) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 144, 128) Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 23.99499, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 7.8 total cpu time spent up to now is 17.2 secs total energy = -142.19951919 Ry Harris-Foulkes estimate = -142.20967726 Ry estimated scf accuracy < 0.02915352 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.2 total cpu time spent up to now is 21.5 secs total energy = -142.20293180 Ry Harris-Foulkes estimate = -142.21172966 Ry estimated scf accuracy < 0.01697199 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 3.5 total cpu time spent up to now is 27.0 secs total energy = -142.20767688 Ry Harris-Foulkes estimate = -142.20795637 Ry estimated scf accuracy < 0.00144165 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-06, avg # of iterations = 4.6 total cpu time spent up to now is 31.7 secs total energy = -142.20798853 Ry Harris-Foulkes estimate = -142.20796447 Ry estimated scf accuracy < 0.00002862 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 total cpu time spent up to now is 36.1 secs total energy = -142.20800008 Ry Harris-Foulkes estimate = -142.20800080 Ry estimated scf accuracy < 0.00000213 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-09, avg # of iterations = 3.5 total cpu time spent up to now is 40.1 secs total energy = -142.20800078 Ry Harris-Foulkes estimate = -142.20800076 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 4.8 total cpu time spent up to now is 45.7 secs total energy = -142.20800081 Ry Harris-Foulkes estimate = -142.20800083 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-11, avg # of iterations = 3.8 total cpu time spent up to now is 49.9 secs total energy = -142.20800082 Ry Harris-Foulkes estimate = -142.20800083 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 2.1 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4271 PWs) bands (ev): -36.9790 -36.9790 -18.2393 -18.2393 -17.8719 -17.8719 -17.8494 -17.8494 -8.6523 -8.6523 -8.1349 -8.1349 0.0841 0.0841 1.5862 1.5862 1.9222 1.9222 2.1122 2.1122 2.9682 2.9682 3.1592 3.1592 7.0674 7.0674 7.2662 7.2662 7.2664 7.2664 7.5467 7.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1609 ( 4282 PWs) bands (ev): -36.9790 -36.9790 -18.2393 -18.2393 -17.8720 -17.8720 -17.8495 -17.8495 -8.5936 -8.5936 -8.2066 -8.2066 0.3371 0.3371 1.6156 1.6156 1.7832 1.7832 2.1546 2.1546 2.7488 2.7488 2.9040 2.9040 7.1734 7.1734 7.2407 7.2407 7.2429 7.2429 7.9105 7.9105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3218 ( 4312 PWs) bands (ev): -36.9790 -36.9790 -18.2394 -18.2394 -17.8721 -17.8721 -17.8495 -17.8495 -8.4973 -8.4973 -8.3156 -8.3156 0.7801 0.7801 1.3396 1.3396 1.7641 1.7641 2.2050 2.2050 2.3804 2.3804 2.8324 2.8324 7.1663 7.1663 7.2151 7.2151 7.2189 7.2189 8.2461 8.2461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4282 PWs) bands (ev): -36.9787 -36.9787 -18.2413 -18.2413 -17.8725 -17.8725 -17.8541 -17.8541 -8.5838 -8.5838 -8.1298 -8.1298 0.2037 0.2037 1.4320 1.4320 1.6807 1.6807 2.0021 2.0021 2.6034 2.6034 3.0085 3.0085 7.0253 7.0253 7.4631 7.4631 7.5361 7.5361 7.8074 7.8074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1609 ( 4286 PWs) bands (ev): -36.9787 -36.9787 -18.2413 -18.2413 -17.8725 -17.8725 -17.8541 -17.8541 -8.5286 -8.5286 -8.1952 -8.1952 0.4050 0.4050 1.3548 1.3548 1.6882 1.6882 2.0564 2.0564 2.4755 2.4755 2.7873 2.7873 6.9710 6.9710 7.4692 7.4692 7.5598 7.5598 7.9226 7.9226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3218 ( 4284 PWs) bands (ev): -36.9787 -36.9787 -18.2413 -18.2413 -17.8726 -17.8726 -17.8541 -17.8541 -8.4391 -8.4391 -8.2943 -8.2943 0.7484 0.7484 1.0563 1.0563 1.8355 1.8355 1.9982 1.9982 2.3920 2.3920 2.6148 2.6148 7.0237 7.0237 7.4393 7.4393 7.5448 7.5448 7.9935 7.9935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4312 PWs) bands (ev): -36.9780 -36.9780 -18.2462 -18.2462 -17.8765 -17.8765 -17.8616 -17.8616 -8.4172 -8.4172 -8.1244 -8.1244 0.4494 0.4494 0.8891 0.8891 1.3308 1.3308 1.8732 1.8732 2.1336 2.1336 2.6512 2.6512 6.6680 6.6680 7.7877 7.7877 7.8664 7.8664 8.4278 8.4279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1609 ( 4296 PWs) bands (ev): -36.9779 -36.9779 -18.2462 -18.2462 -17.8764 -17.8764 -17.8616 -17.8616 -8.3687 -8.3687 -8.1778 -8.1778 0.5087 0.5087 0.7672 0.7672 1.5157 1.5157 1.9245 1.9245 2.0975 2.0975 2.4949 2.4949 6.6306 6.6306 7.8055 7.8055 7.9001 7.9001 8.5135 8.5136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3218 ( 4326 PWs) bands (ev): -36.9780 -36.9780 -18.2462 -18.2462 -17.8765 -17.8765 -17.8616 -17.8616 -8.3086 -8.3086 -8.2404 -8.2404 0.5158 0.5158 0.6261 0.6261 1.7080 1.7080 1.8676 1.8676 2.2147 2.2147 2.4613 2.4613 6.7134 6.7134 7.8312 7.8313 7.8978 7.8978 8.2316 8.2316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4296 PWs) bands (ev): -36.9774 -36.9774 -18.2503 -18.2503 -17.8831 -17.8831 -17.8636 -17.8636 -8.2495 -8.2495 -8.1466 -8.1466 0.2524 0.2524 0.7000 0.7000 1.3946 1.3946 1.7482 1.7482 1.9172 1.9172 2.2734 2.2734 6.4060 6.4060 8.0794 8.0794 8.1980 8.1980 8.5599 8.5599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1609 ( 4324 PWs) bands (ev): -36.9774 -36.9774 -18.2504 -18.2504 -17.8831 -17.8831 -17.8636 -17.8636 -8.2132 -8.2132 -8.1831 -8.1831 0.2228 0.2228 0.5459 0.5459 1.5700 1.5700 1.7151 1.7151 2.0736 2.0736 2.2443 2.2443 6.4403 6.4403 8.1659 8.1659 8.2138 8.2138 8.2715 8.2715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3218 ( 4304 PWs) bands (ev): -36.9774 -36.9774 -18.2504 -18.2504 -17.8831 -17.8831 -17.8636 -17.8636 -8.2296 -8.2296 -8.1650 -8.1650 0.1494 0.1494 0.4217 0.4217 1.5968 1.5968 1.8232 1.8232 2.1369 2.1369 2.3973 2.3973 6.5378 6.5378 8.0262 8.0262 8.1905 8.1905 8.3226 8.3226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4299 PWs) bands (ev): -36.9782 -36.9782 -18.2447 -18.2447 -17.8743 -17.8743 -17.8606 -17.8606 -8.4664 -8.4664 -8.1238 -8.1238 0.3971 0.3971 1.0991 1.0991 1.3820 1.3820 1.8502 1.8502 2.2148 2.2148 2.7588 2.7588 7.1568 7.1568 7.2167 7.2167 7.8783 7.8783 8.1322 8.1322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1609 ( 4298 PWs) bands (ev): -36.9782 -36.9782 -18.2448 -18.2448 -17.8744 -17.8744 -17.8606 -17.8606 -8.4225 -8.4225 -8.1732 -8.1732 0.4640 0.4640 0.9736 0.9736 1.5240 1.5240 1.8918 1.8918 2.1725 2.1725 2.6674 2.6674 7.1183 7.1183 7.2694 7.2694 7.9341 7.9342 8.1892 8.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3218 ( 4298 PWs) bands (ev): -36.9782 -36.9782 -18.2448 -18.2448 -17.8744 -17.8744 -17.8606 -17.8606 -8.3429 -8.3429 -8.2582 -8.2582 0.6291 0.6291 0.7432 0.7432 1.7544 1.7544 1.8433 1.8433 2.2448 2.2448 2.4666 2.4666 7.0858 7.0858 7.3053 7.3053 8.0100 8.0100 8.0758 8.0758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4301 PWs) bands (ev): -36.9775 -36.9775 -18.2492 -18.2492 -17.8793 -17.8793 -17.8656 -17.8656 -8.3015 -8.3015 -8.1275 -8.1275 0.4653 0.4653 0.6899 0.6899 1.3233 1.3233 1.6906 1.6906 1.8629 1.8629 2.3742 2.3742 6.8752 6.8752 7.6116 7.6116 8.1740 8.1740 8.3341 8.3342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1609 ( 4304 PWs) bands (ev): -36.9775 -36.9775 -18.2492 -18.2492 -17.8794 -17.8794 -17.8656 -17.8656 -8.2665 -8.2665 -8.1639 -8.1639 0.4688 0.4688 0.5376 0.5376 1.4510 1.4510 1.7513 1.7513 1.9158 1.9158 2.3382 2.3382 6.8726 6.8726 7.6072 7.6072 8.1780 8.1780 8.4373 8.4374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3218 ( 4300 PWs) bands (ev): -36.9775 -36.9775 -18.2492 -18.2492 -17.8793 -17.8793 -17.8656 -17.8656 -8.2312 -8.2312 -8.1992 -8.1992 0.3462 0.3462 0.5058 0.5058 1.5045 1.5045 1.7380 1.7380 2.1205 2.1205 2.3616 2.3616 6.9074 6.9074 7.6196 7.6196 8.1200 8.1200 8.4960 8.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4311 PWs) bands (ev): -36.9772 -36.9772 -18.2513 -18.2513 -17.8826 -17.8826 -17.8667 -17.8667 -8.1954 -8.1954 -8.1589 -8.1589 0.2606 0.2606 0.6891 0.6891 1.4489 1.4489 1.6337 1.6337 1.7445 1.7445 2.1187 2.1187 6.7521 6.7521 7.9227 7.9227 8.0259 8.0259 8.5922 8.5923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1609 ( 4293 PWs) bands (ev): -36.9772 -36.9772 -18.2513 -18.2513 -17.8826 -17.8826 -17.8666 -17.8666 -8.1993 -8.1993 -8.1539 -8.1539 0.2150 0.2150 0.5678 0.5678 1.3681 1.3681 1.6901 1.6901 1.9342 1.9342 2.2296 2.2296 6.7777 6.7777 7.9262 7.9262 8.0846 8.0846 8.5360 8.5360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3218 ( 4298 PWs) bands (ev): -36.9772 -36.9772 -18.2513 -18.2513 -17.8826 -17.8826 -17.8667 -17.8667 -8.2024 -8.2024 -8.1497 -8.1497 0.1889 0.1889 0.4370 0.4370 1.4002 1.4002 1.6392 1.6392 2.1214 2.1214 2.3291 2.3291 6.8181 6.8181 8.0419 8.0419 8.0756 8.0756 8.5379 8.5380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4321 PWs) bands (ev): -36.9771 -36.9771 -18.2516 -18.2516 -17.8796 -17.8796 -17.8711 -17.8711 -8.1945 -8.1945 -8.1409 -8.1409 0.4138 0.4138 0.6300 0.6300 1.3281 1.3281 1.5278 1.5278 1.7114 1.7114 2.0539 2.0539 7.3097 7.3097 7.6073 7.6073 7.9406 7.9406 8.4639 8.4640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1609 ( 4306 PWs) bands (ev): -36.9771 -36.9771 -18.2516 -18.2516 -17.8795 -17.8795 -17.8711 -17.8711 -8.1867 -8.1867 -8.1479 -8.1479 0.4078 0.4078 0.5400 0.5400 1.1406 1.1406 1.5918 1.5918 1.8982 1.8982 2.1708 2.1708 7.3939 7.3939 7.5128 7.5128 8.0230 8.0231 8.5220 8.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3218 ( 4298 PWs) bands (ev): -36.9771 -36.9771 -18.2516 -18.2516 -17.8795 -17.8795 -17.8711 -17.8711 -8.1725 -8.1725 -8.1614 -8.1614 0.3613 0.3613 0.5008 0.5008 1.1070 1.1070 1.4697 1.4697 2.1123 2.1123 2.2895 2.2895 7.4370 7.4370 7.4784 7.4784 8.0714 8.0714 8.6061 8.6061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1609 ( 4286 PWs) bands (ev): -36.9787 -36.9787 -18.2413 -18.2413 -17.8725 -17.8725 -17.8541 -17.8541 -8.5313 -8.5313 -8.1919 -8.1919 0.3913 0.3913 1.3568 1.3568 1.6755 1.6755 2.0265 2.0265 2.4927 2.4927 2.8571 2.8571 7.0862 7.0862 7.4335 7.4335 7.5374 7.5374 7.8140 7.8140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1609 ( 4296 PWs) bands (ev): -36.9779 -36.9779 -18.2462 -18.2462 -17.8764 -17.8764 -17.8616 -17.8616 -8.3882 -8.3882 -8.1560 -8.1560 0.3855 0.3855 0.8414 0.8414 1.4482 1.4482 1.8663 1.8663 2.1655 2.1655 2.7132 2.7132 6.7558 6.7558 7.8312 7.8312 7.8690 7.8691 8.1172 8.1172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1609 ( 4324 PWs) bands (ev): -36.9774 -36.9774 -18.2504 -18.2504 -17.8831 -17.8831 -17.8636 -17.8636 -8.2561 -8.2561 -8.1384 -8.1384 0.1488 0.1488 0.5891 0.5891 1.4516 1.4516 1.8265 1.8265 1.9789 1.9789 2.4479 2.4479 6.4917 6.4917 7.8892 7.8892 8.1749 8.1749 8.5903 8.5904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1609 ( 4304 PWs) bands (ev): -36.9775 -36.9775 -18.2492 -18.2492 -17.8794 -17.8794 -17.8656 -17.8656 -8.2865 -8.2865 -8.1425 -8.1425 0.3380 0.3380 0.6440 0.6440 1.3965 1.3965 1.7612 1.7612 1.9152 1.9152 2.4646 2.4646 6.9133 6.9133 7.6297 7.6297 8.1451 8.1451 8.3353 8.3353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7808 ev ! total energy = -142.20800082 Ry Harris-Foulkes estimate = -142.20800082 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.26559824 Ry hartree contribution = 32.62351519 Ry xc contribution = -43.79609171 Ry ewald contribution = -78.76982607 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaI2.save init_run : 2.63s CPU 1.44s WALL ( 1 calls) electrons : 94.00s CPU 49.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 0.95s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 79.60s CPU 41.92s WALL ( 10 calls) sum_band : 12.32s CPU 6.46s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.07s CPU 0.03s WALL ( 10 calls) newd : 1.73s CPU 0.89s WALL ( 10 calls) mix_rho : 0.06s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.06s WALL ( 588 calls) cegterg : 78.38s CPU 41.28s WALL ( 280 calls) Called by sum_band: sum_band:bec : 2.85s CPU 1.45s WALL ( 280 calls) addusdens : 0.52s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 36.14s CPU 19.71s WALL ( 1610 calls) s_psi : 1.30s CPU 0.70s WALL ( 1610 calls) g_psi : 0.03s CPU 0.02s WALL ( 1302 calls) cdiaghg : 36.63s CPU 18.70s WALL ( 1554 calls) cegterg:over : 2.40s CPU 1.20s WALL ( 1302 calls) cegterg:upda : 1.44s CPU 0.76s WALL ( 1302 calls) cegterg:last : 0.43s CPU 0.26s WALL ( 290 calls) cdiaghg:chol : 1.24s CPU 0.68s WALL ( 1554 calls) cdiaghg:inve : 0.28s CPU 0.14s WALL ( 1554 calls) cdiaghg:para : 2.51s CPU 1.28s WALL ( 3108 calls) Called by h_psi: h_psi:vloc : 32.95s CPU 18.00s WALL ( 1610 calls) h_psi:vnl : 3.16s CPU 1.69s WALL ( 1610 calls) add_vuspsi : 1.80s CPU 0.95s WALL ( 1610 calls) General routines calbec : 1.77s CPU 0.95s WALL ( 1890 calls) fft : 0.33s CPU 0.17s WALL ( 304 calls) ffts : 0.08s CPU 0.05s WALL ( 80 calls) fftw : 40.10s CPU 21.84s WALL ( 127860 calls) interpolate : 0.14s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 29.83s CPU 15.95s WALL ( 128244 calls) PWSCF : 1m40.78s CPU 0m58.18s WALL This run was terminated on: 23:42:54 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=