Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:41 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 16 11 3 818 475 73 Max 17 12 4 829 488 80 Sum 1159 823 241 59157 34593 5447 bravais-lattice index = 14 lattice parameter (alat) = 8.0497 a.u. unit-cell volume = 821.7120 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 8.049666 celldm(2)= 1.000000 celldm(3)= 1.819095 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 1.819095 ) 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 0.549724 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) Sr 10.00 87.62000 Sr( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1832413), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1832413), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1832413), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1832413), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1832413), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1832413), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1832413), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1832413), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1832413), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1832413), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 59157 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 34593 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 144, 38) NL pseudopotentials 0.12 Mb ( 72, 108) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 822) G-vector shells 0.00 Mb ( 383) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 144, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.13 Mb ( 108, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 29.98469, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.9 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 = 7.6 total cpu time spent up to now is 8.1 secs total energy = -177.54937563 Ry Harris-Foulkes estimate = -177.79508710 Ry estimated scf accuracy < 0.38189534 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 4.6 total cpu time spent up to now is 11.4 secs total energy = -177.62879655 Ry Harris-Foulkes estimate = -177.70901194 Ry estimated scf accuracy < 0.13202463 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.3 secs total energy = -177.66822852 Ry Harris-Foulkes estimate = -177.67219814 Ry estimated scf accuracy < 0.00866777 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 5.1 total cpu time spent up to now is 17.6 secs total energy = -177.67020580 Ry Harris-Foulkes estimate = -177.67011845 Ry estimated scf accuracy < 0.00018604 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 4.6 total cpu time spent up to now is 20.6 secs total energy = -177.67025150 Ry Harris-Foulkes estimate = -177.67025138 Ry estimated scf accuracy < 0.00001184 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 2.9 total cpu time spent up to now is 22.7 secs total energy = -177.67025401 Ry Harris-Foulkes estimate = -177.67025406 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.1 total cpu time spent up to now is 25.4 secs total energy = -177.67025414 Ry Harris-Foulkes estimate = -177.67025413 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 3.1 total cpu time spent up to now is 27.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -28.7129 -28.7129 -28.6742 -28.6742 -11.5686 -11.5686 -11.4049 -11.4049 -10.5198 -10.5198 -10.2914 -10.2914 -10.2688 -10.2688 -10.2221 -10.2221 -7.2842 -7.2842 1.5564 1.5564 1.6574 1.6574 3.4082 3.4082 4.1153 4.1153 4.1687 4.1687 6.6260 6.6260 9.1437 9.1437 9.4119 9.4119 9.4243 9.4243 9.5825 9.5825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1832 ( 4328 PWs) bands (ev): -28.7127 -28.7127 -28.6745 -28.6745 -11.5554 -11.5554 -11.4164 -11.4164 -10.4955 -10.4955 -10.3037 -10.3037 -10.2916 -10.2916 -10.2220 -10.2220 -7.2653 -7.2653 0.8950 0.8950 2.6315 2.6315 3.3752 3.3752 3.8661 3.8661 4.1583 4.1583 6.6850 6.6850 9.0163 9.0163 9.2835 9.2835 9.3122 9.3122 9.8746 9.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4337 PWs) bands (ev): -28.7079 -28.7079 -28.6737 -28.6737 -11.5680 -11.5680 -11.4316 -11.4316 -10.5145 -10.5145 -10.3436 -10.3436 -10.2766 -10.2766 -10.2467 -10.2467 -7.2077 -7.2077 1.7222 1.7222 1.8706 1.8706 3.0879 3.0879 3.7985 3.7985 3.9963 3.9963 5.9081 5.9081 9.5103 9.5103 9.5457 9.5457 9.5643 9.5643 9.8950 9.8951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1832 ( 4342 PWs) bands (ev): -28.7076 -28.7076 -28.6739 -28.6739 -11.5585 -11.5585 -11.4405 -11.4405 -10.4951 -10.4951 -10.3615 -10.3615 -10.2805 -10.2805 -10.2497 -10.2497 -7.1969 -7.1969 1.1919 1.1919 2.5523 2.5523 3.2073 3.2073 3.7268 3.7268 3.8861 3.8861 5.8297 5.8297 8.9956 8.9956 9.6016 9.6016 9.6530 9.6530 9.9552 9.9552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4343 PWs) bands (ev): -28.6963 -28.6963 -28.6740 -28.6740 -11.5668 -11.5668 -11.4911 -11.4911 -10.5027 -10.5027 -10.4228 -10.4228 -10.3331 -10.3331 -10.2651 -10.2651 -7.0546 -7.0546 1.6373 1.6373 2.3030 2.3030 2.9296 2.9296 3.5039 3.5039 3.8131 3.8131 4.7915 4.7915 9.2716 9.2716 9.5758 9.5758 9.8480 9.8480 9.8762 9.8762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1832 ( 4332 PWs) bands (ev): -28.6962 -28.6962 -28.6741 -28.6741 -11.5634 -11.5634 -11.4951 -11.4951 -10.4942 -10.4942 -10.4341 -10.4341 -10.3276 -10.3276 -10.2676 -10.2676 -7.0531 -7.0531 1.6299 1.6299 2.1615 2.1615 3.1353 3.1353 3.5665 3.5665 3.8320 3.8320 4.6664 4.6664 8.9214 8.9214 9.1683 9.1683 9.8487 9.8487 10.2235 10.2235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4340 PWs) bands (ev): -28.6887 -28.6887 -28.6760 -28.6760 -11.5601 -11.5601 -11.5300 -11.5300 -10.4905 -10.4905 -10.4708 -10.4708 -10.3458 -10.3458 -10.2805 -10.2805 -6.9772 -6.9772 1.3798 1.3798 2.4246 2.4246 3.3577 3.3577 3.5568 3.5568 3.7537 3.7537 4.0449 4.0449 8.9502 8.9502 9.5589 9.5589 9.8167 9.8167 10.0386 10.0386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1832 ( 4340 PWs) bands (ev): -28.6886 -28.6886 -28.6760 -28.6760 -11.5632 -11.5632 -11.5283 -11.5283 -10.5004 -10.5004 -10.4657 -10.4657 -10.3424 -10.3424 -10.2757 -10.2757 -6.9808 -6.9808 1.4357 1.4357 2.4284 2.4284 3.3508 3.3508 3.4606 3.4606 3.6146 3.6146 4.2468 4.2468 8.6268 8.6268 9.2493 9.2493 9.6656 9.6656 9.8107 9.8107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4319 PWs) bands (ev): -28.6994 -28.6994 -28.6737 -28.6737 -11.5673 -11.5673 -11.4742 -11.4742 -10.5061 -10.5061 -10.3996 -10.3996 -10.3233 -10.3233 -10.2625 -10.2625 -7.0934 -7.0934 1.7692 1.7692 2.2169 2.2169 2.8753 2.8753 3.4165 3.4165 3.8627 3.8627 5.1026 5.1026 9.3954 9.3955 9.5594 9.5594 9.7383 9.7383 9.8001 9.8001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1832 ( 4331 PWs) bands (ev): -28.6993 -28.6993 -28.6738 -28.6738 -11.5634 -11.5634 -11.4789 -11.4789 -10.4976 -10.4976 -10.4122 -10.4122 -10.3150 -10.3150 -10.2663 -10.2663 -7.0922 -7.0922 1.6485 1.6485 2.2600 2.2600 3.0333 3.0333 3.4764 3.4764 3.8196 3.8196 5.0327 5.0327 8.6575 8.6575 9.6672 9.6672 9.8395 9.8395 9.9974 9.9974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4323 PWs) bands (ev): -28.6887 -28.6887 -28.6759 -28.6759 -11.5622 -11.5622 -11.5240 -11.5240 -10.5071 -10.5071 -10.4396 -10.4396 -10.3600 -10.3600 -10.2867 -10.2867 -6.9789 -6.9789 1.5537 1.5537 2.4342 2.4342 2.9962 2.9962 3.3912 3.3912 3.8388 3.8388 4.2907 4.2907 8.7481 8.7481 9.4939 9.4939 9.7078 9.7078 10.2998 10.2998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1832 ( 4317 PWs) bands (ev): -28.6887 -28.6887 -28.6760 -28.6760 -11.5621 -11.5621 -11.5248 -11.5248 -10.5074 -10.5074 -10.4430 -10.4430 -10.3556 -10.3556 -10.2863 -10.2863 -6.9788 -6.9788 1.5928 1.5928 2.3935 2.3935 2.9817 2.9817 3.4072 3.4072 3.8340 3.8340 4.2590 4.2590 9.0275 9.0275 9.2924 9.2924 9.5683 9.5683 10.3221 10.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4317 PWs) bands (ev): -28.6809 -28.6809 -28.6809 -28.6809 -11.5534 -11.5534 -11.5445 -11.5445 -10.5219 -10.5219 -10.4053 -10.4053 -10.4012 -10.4012 -10.3025 -10.3025 -6.9420 -6.9420 1.6874 1.6874 2.3252 2.3252 2.6998 2.6998 3.8392 3.8392 3.8482 3.8482 3.9422 3.9422 8.6849 8.6849 8.6851 8.6851 9.8301 9.8301 10.9444 10.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1832 ( 4308 PWs) bands (ev): -28.6809 -28.6809 -28.6809 -28.6809 -11.5542 -11.5542 -11.5441 -11.5441 -10.5223 -10.5223 -10.4041 -10.4041 -10.4031 -10.4031 -10.3015 -10.3015 -6.9398 -6.9398 1.6995 1.6995 2.3774 2.3774 2.6728 2.6728 3.7179 3.7179 3.7497 3.7497 4.0221 4.0221 9.2171 9.2171 9.2509 9.2509 9.5667 9.5667 11.0908 11.0911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1832 ( 4342 PWs) bands (ev): -28.7076 -28.7076 -28.6739 -28.6739 -11.5591 -11.5591 -11.4402 -11.4402 -10.4968 -10.4968 -10.3612 -10.3612 -10.2806 -10.2806 -10.2470 -10.2470 -7.1988 -7.1988 1.2071 1.2071 2.5673 2.5673 3.1606 3.1606 3.7247 3.7247 3.9014 3.9014 5.8598 5.8598 8.9426 8.9426 9.3686 9.3686 9.5661 9.5661 9.8149 9.8149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1832 ( 4332 PWs) bands (ev): -28.6962 -28.6962 -28.6741 -28.6741 -11.5662 -11.5662 -11.4933 -11.4933 -10.5028 -10.5028 -10.4295 -10.4295 -10.3244 -10.3244 -10.2634 -10.2634 -7.0588 -7.0588 1.7211 1.7211 2.1898 2.1898 2.9776 2.9776 3.5259 3.5259 3.8187 3.8187 4.8074 4.8074 8.7147 8.7147 8.8579 8.8579 9.6377 9.6377 10.0109 10.0109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1832 ( 4317 PWs) bands (ev): -28.6887 -28.6887 -28.6760 -28.6760 -11.5636 -11.5636 -11.5236 -11.5236 -10.5101 -10.5101 -10.4421 -10.4421 -10.3537 -10.3537 -10.2853 -10.2853 -6.9807 -6.9807 1.6162 1.6162 2.4261 2.4261 2.9674 2.9674 3.3223 3.3223 3.7941 3.7941 4.3535 4.3535 8.9656 8.9656 9.2004 9.2004 9.5354 9.5354 10.2161 10.2161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3816 ev ! total energy = -177.67025414 Ry Harris-Foulkes estimate = -177.67025414 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -35.58370129 Ry hartree contribution = 26.82243366 Ry xc contribution = -54.74900268 Ry ewald contribution = -114.15998384 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Sr2H3I.save init_run : 2.23s CPU 1.22s WALL ( 1 calls) electrons : 45.84s CPU 23.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 0.76s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 39.21s CPU 20.43s WALL ( 8 calls) sum_band : 5.00s CPU 2.65s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.03s WALL ( 9 calls) newd : 1.60s CPU 0.82s WALL ( 9 calls) mix_rho : 0.08s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.03s WALL ( 289 calls) cegterg : 38.57s CPU 20.12s WALL ( 136 calls) Called by sum_band: sum_band:bec : 1.45s CPU 0.71s WALL ( 136 calls) addusdens : 0.42s CPU 0.22s WALL ( 8 calls) Called by *egterg: h_psi : 17.85s CPU 9.55s WALL ( 738 calls) s_psi : 0.80s CPU 0.40s WALL ( 738 calls) g_psi : 0.02s CPU 0.01s WALL ( 585 calls) cdiaghg : 18.56s CPU 9.35s WALL ( 721 calls) cegterg:over : 1.33s CPU 0.65s WALL ( 585 calls) cegterg:upda : 0.49s CPU 0.35s WALL ( 585 calls) cegterg:last : 0.15s CPU 0.11s WALL ( 136 calls) cdiaghg:chol : 0.72s CPU 0.36s WALL ( 721 calls) cdiaghg:inve : 0.11s CPU 0.07s WALL ( 721 calls) cdiaghg:para : 1.12s CPU 0.58s WALL ( 1442 calls) Called by h_psi: h_psi:vloc : 15.87s CPU 8.55s WALL ( 738 calls) h_psi:vnl : 1.95s CPU 0.99s WALL ( 738 calls) add_vuspsi : 1.14s CPU 0.56s WALL ( 738 calls) General routines calbec : 1.04s CPU 0.54s WALL ( 874 calls) fft : 0.32s CPU 0.18s WALL ( 263 calls) ffts : 0.10s CPU 0.05s WALL ( 68 calls) fftw : 17.91s CPU 9.67s WALL ( 73008 calls) interpolate : 0.15s CPU 0.09s WALL ( 68 calls) Parallel routines fft_scatter : 12.92s CPU 6.79s WALL ( 73339 calls) PWSCF : 51.53s CPU 29.59s WALL This run was terminated on: 23:17:11 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=