Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:24: 4 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 55 43 11 1588 1103 159 Max 57 44 12 1591 1115 166 Sum 3985 3115 859 114391 79881 11775 bravais-lattice index = 14 lattice parameter (alat) = 17.2759 a.u. unit-cell volume = 2526.6905 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 17.275875 celldm(2)= 1.000000 celldm(3)= 0.565850 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 0.565850 ) 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 1.767253 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 Ba 10.00 137.32700 Ba( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3534506), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7069012), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3534506), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7069012), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3534506), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7069012), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 114391 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 79881 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 278, 86) NL pseudopotentials 0.66 Mb ( 139, 309) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1589) G-vector shells 0.01 Mb ( 774) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 278, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.81 Mb ( 309, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.94841, renormalised to 72.00000 Starting wfc are 78 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 4.5 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 10.0 total cpu time spent up to now is 17.0 secs total energy = -389.87181653 Ry Harris-Foulkes estimate = -389.88322350 Ry estimated scf accuracy < 0.05656062 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 6.3 total cpu time spent up to now is 22.7 secs total energy = -389.87928219 Ry Harris-Foulkes estimate = -389.88699050 Ry estimated scf accuracy < 0.01550553 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 8.1 total cpu time spent up to now is 28.9 secs total energy = -389.88371444 Ry Harris-Foulkes estimate = -389.88562656 Ry estimated scf accuracy < 0.00514962 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 6.9 total cpu time spent up to now is 34.8 secs total energy = -389.88502572 Ry Harris-Foulkes estimate = -389.88513904 Ry estimated scf accuracy < 0.00055485 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-07, avg # of iterations = 5.6 total cpu time spent up to now is 39.9 secs total energy = -389.88513434 Ry Harris-Foulkes estimate = -389.88512788 Ry estimated scf accuracy < 0.00000580 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 4.1 total cpu time spent up to now is 45.8 secs total energy = -389.88513936 Ry Harris-Foulkes estimate = -389.88513980 Ry estimated scf accuracy < 0.00000109 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 50.0 secs total energy = -389.88513960 Ry Harris-Foulkes estimate = -389.88513958 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-11, avg # of iterations = 3.4 total cpu time spent up to now is 55.4 secs total energy = -389.88513963 Ry Harris-Foulkes estimate = -389.88513964 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 2.1 total cpu time spent up to now is 59.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9991 PWs) bands (ev): -22.3852 -22.3852 -22.3821 -22.3821 -21.9378 -21.9378 -9.0612 -9.0612 -9.0066 -9.0066 -8.6322 -8.6322 -7.4477 -7.4477 -7.1818 -7.1818 -7.1394 -7.1394 -7.0220 -7.0220 -6.9866 -6.9866 -6.7866 -6.7866 -6.7194 -6.7194 -6.2723 -6.2723 -6.2676 -6.2676 -6.1205 -6.1205 -6.0795 -6.0795 -5.8229 -5.8229 1.7637 1.7637 1.9969 1.9969 2.2090 2.2090 2.4792 2.4792 2.6200 2.6200 2.9549 2.9549 3.1335 3.1335 3.2103 3.2103 3.2921 3.2921 3.3682 3.3682 3.4655 3.4655 3.6102 3.6102 3.7381 3.7381 3.8800 3.8800 3.8857 3.8857 3.9482 3.9482 4.8397 4.8397 4.8711 4.8711 7.5100 7.5100 8.2549 8.2549 8.3123 8.3123 8.5130 8.5130 8.8947 8.8947 8.9388 8.9388 9.0392 9.0392 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3535 ( 9967 PWs) bands (ev): -22.3844 -22.3844 -22.3814 -22.3814 -21.9366 -21.9366 -9.0604 -9.0604 -9.0118 -9.0118 -8.6458 -8.6458 -7.4082 -7.4080 -7.1796 -7.1796 -7.1366 -7.1366 -7.1225 -7.1222 -7.0579 -7.0579 -6.7658 -6.7650 -6.5020 -6.5020 -6.3123 -6.3123 -6.2838 -6.2838 -6.1753 -6.1749 -6.0128 -6.0128 -5.9078 -5.9078 1.8150 1.8150 2.1593 2.1593 2.2624 2.2784 2.2784 2.3291 2.3501 2.4124 2.7687 2.7687 2.8539 2.8539 3.0711 3.0711 3.1995 3.2431 3.3939 3.3939 3.6454 3.6872 3.6872 3.7666 3.7666 3.8233 3.8348 3.9606 4.0134 4.0134 4.1753 4.1753 4.4736 4.4736 4.6311 4.6411 7.9274 7.9274 8.5042 8.5376 8.5592 8.5592 8.9577 8.9740 8.9769 8.9769 9.1255 9.1255 9.2380 9.2576 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.7069 ( 9961 PWs) bands (ev): -22.3833 -22.3833 -22.3804 -22.3804 -21.9347 -21.9347 -9.0617 -9.0617 -9.0189 -9.0189 -8.6716 -8.6716 -7.3406 -7.3404 -7.2693 -7.2693 -7.2213 -7.2213 -7.0809 -7.0809 -7.0002 -7.0000 -6.7283 -6.7277 -6.3948 -6.3948 -6.3534 -6.3534 -6.2562 -6.2555 -6.2021 -6.2021 -6.0861 -6.0855 -5.9565 -5.9565 1.9819 1.9819 2.0373 2.0970 2.0978 2.1124 2.2678 2.2678 2.3073 2.3073 2.6378 2.6378 2.7725 2.7725 2.9765 2.9765 3.2580 3.2580 3.4997 3.5128 3.5128 3.5303 3.6592 3.6592 3.8348 3.8403 3.8403 3.9064 3.9901 4.0465 4.1972 4.1972 4.2306 4.2631 4.4268 4.4268 8.5700 8.5700 8.5959 8.5979 8.9791 8.9791 9.3360 9.3396 9.3882 9.3882 9.6226 9.6229 9.6425 9.6873 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 10008 PWs) bands (ev): -22.3845 -22.3845 -22.3827 -22.3827 -21.9378 -21.9378 -9.0513 -9.0507 -9.0194 -9.0187 -8.6402 -8.6402 -7.4145 -7.4138 -7.3110 -7.3087 -7.1878 -7.1730 -7.0022 -6.9939 -6.9241 -6.8966 -6.7246 -6.7024 -6.5038 -6.5022 -6.3520 -6.3498 -6.3046 -6.2984 -6.2485 -6.2103 -6.0864 -6.0255 -5.8978 -5.8723 1.8369 1.8486 2.0977 2.1296 2.1724 2.1810 2.4459 2.5138 2.5443 2.6162 2.8622 2.8991 2.9376 2.9720 3.2147 3.2346 3.2730 3.3025 3.3853 3.4062 3.4605 3.4731 3.5540 3.5723 3.6539 3.6823 3.8344 3.8440 4.2167 4.2180 4.3093 4.3101 4.4116 4.4153 4.7239 4.7251 7.9112 7.9208 8.2788 8.2813 8.7168 8.7191 8.7662 8.7687 8.7932 8.8149 8.9859 8.9906 9.0466 9.0732 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 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 0.0000 0.0000 k = 0.0000 0.3849 0.3535 ( 9986 PWs) bands (ev): -22.3838 -22.3838 -22.3821 -22.3821 -21.9366 -21.9366 -9.0520 -9.0511 -9.0240 -9.0227 -8.6519 -8.6498 -7.4238 -7.3735 -7.3169 -7.2759 -7.2018 -7.1602 -7.0665 -7.0086 -6.9378 -6.9119 -6.7919 -6.7678 -6.4072 -6.3786 -6.3602 -6.3385 -6.3126 -6.2907 -6.2199 -6.1951 -6.0631 -6.0167 -5.9733 -5.9351 1.8865 1.9414 1.9554 2.0239 2.0965 2.2186 2.3292 2.3888 2.4803 2.5409 2.7862 2.8065 2.8818 2.9589 3.0332 3.0869 3.1630 3.2332 3.3364 3.4366 3.4426 3.5336 3.6493 3.7016 3.7534 3.8265 3.8711 3.9078 4.1170 4.1721 4.2150 4.2889 4.3655 4.3987 4.7218 4.7308 8.2323 8.2467 8.5031 8.5118 8.8577 8.8748 8.9108 8.9220 8.9413 8.9569 9.0124 9.0342 9.2072 9.2273 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 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 0.0000 0.0000 k = 0.0000 0.3849 0.7069 ( 9986 PWs) bands (ev): -22.3827 -22.3827 -22.3810 -22.3810 -21.9347 -21.9347 -9.0553 -9.0542 -9.0300 -9.0286 -8.6737 -8.6724 -7.4099 -7.3709 -7.2958 -7.2326 -7.1929 -7.1455 -7.1206 -7.0718 -6.9642 -6.9047 -6.7305 -6.7125 -6.4441 -6.4037 -6.3812 -6.3425 -6.2981 -6.2915 -6.2042 -6.1873 -6.1723 -6.1262 -5.8833 -5.8676 1.7958 1.8418 2.0193 2.0299 2.0438 2.1139 2.2524 2.2989 2.3495 2.3541 2.5288 2.5674 2.7638 2.8579 2.9204 3.0040 3.2233 3.2527 3.4060 3.5000 3.5648 3.5983 3.6736 3.7121 3.7868 3.8333 3.8883 3.9668 4.0083 4.1112 4.2007 4.3116 4.4234 4.4474 4.5236 4.5492 8.7256 8.7492 8.8866 8.9155 9.0468 9.0680 9.2547 9.2643 9.3402 9.3487 9.3692 9.3812 9.4159 9.4373 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 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 10029 PWs) bands (ev): -22.3836 -22.3836 -22.3836 -22.3836 -21.9378 -21.9378 -9.0364 -9.0364 -9.0347 -9.0347 -8.6444 -8.6444 -7.3963 -7.3963 -7.3264 -7.3264 -7.2507 -7.2507 -6.9532 -6.9532 -6.8558 -6.8558 -6.6806 -6.6806 -6.4467 -6.4467 -6.3717 -6.3717 -6.3707 -6.3707 -6.2035 -6.2035 -6.0489 -6.0489 -5.9505 -5.9505 1.9281 1.9281 2.0562 2.0562 2.1431 2.1431 2.5876 2.5876 2.6728 2.6728 2.7636 2.7636 3.0470 3.0470 3.0700 3.0700 3.1529 3.1529 3.3752 3.3752 3.4583 3.4583 3.5646 3.5646 3.9160 3.9160 3.9458 3.9458 3.9461 3.9461 4.3455 4.3455 4.5681 4.5681 4.5720 4.5720 8.2231 8.2231 8.4836 8.4836 8.4944 8.4944 8.7956 8.7956 8.8501 8.8501 8.8625 8.8625 8.9277 8.9277 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.3535 ( 10008 PWs) bands (ev): -22.3829 -22.3829 -22.3829 -22.3829 -21.9366 -21.9366 -9.0395 -9.0395 -9.0387 -9.0348 -8.6534 -8.6534 -7.4065 -7.4065 -7.2969 -7.2969 -7.2355 -7.2185 -6.9931 -6.9931 -6.8485 -6.8478 -6.8157 -6.8157 -6.3708 -6.3708 -6.3517 -6.3282 -6.3282 -6.3271 -6.1882 -6.1882 -6.0540 -6.0159 -6.0159 -6.0141 1.8691 1.9708 1.9708 2.0271 2.0446 2.0446 2.4946 2.4946 2.5793 2.6255 2.6508 2.6508 2.9876 2.9876 3.0044 3.2025 3.2025 3.2037 3.3198 3.3198 3.4000 3.4208 3.5076 3.5076 3.8488 3.8488 4.0406 4.0542 4.0605 4.0605 4.3859 4.3859 4.5184 4.5184 4.5198 4.5509 8.4974 8.4974 8.5467 8.5703 8.5862 8.5862 9.0033 9.0034 9.0640 9.0816 9.0816 9.1139 9.3245 9.3245 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.7069 ( 9981 PWs) bands (ev): -22.3818 -22.3818 -22.3818 -22.3818 -21.9347 -21.9347 -9.0454 -9.0454 -9.0418 -9.0394 -8.6736 -8.6736 -7.4084 -7.4084 -7.2266 -7.2266 -7.2202 -7.2060 -7.0859 -7.0859 -6.8803 -6.8803 -6.7462 -6.7265 -6.4131 -6.4069 -6.4069 -6.3578 -6.3068 -6.3068 -6.2264 -6.2264 -6.1701 -6.1209 -5.8493 -5.8493 1.8127 1.8918 1.9353 1.9353 1.9988 1.9988 2.2347 2.2347 2.3398 2.3398 2.4598 2.4740 3.0048 3.0845 3.0845 3.1565 3.2729 3.2729 3.4070 3.4070 3.4285 3.4448 3.4951 3.4951 3.8149 3.8149 4.0256 4.0700 4.0827 4.0827 4.3260 4.3260 4.5284 4.5284 4.5412 4.5462 8.8569 8.8569 8.9986 9.0245 9.0245 9.0401 9.2807 9.2807 9.3042 9.3256 9.4254 9.4254 9.4538 9.4538 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 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 0.0000 0.0000 the Fermi energy is 5.6987 ev ! total energy = -389.88513964 Ry Harris-Foulkes estimate = -389.88513964 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -15.59629471 Ry hartree contribution = 36.31322484 Ry xc contribution = -155.91569499 Ry ewald contribution = -254.68637477 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaI2.save init_run : 3.80s CPU 2.05s WALL ( 1 calls) electrons : 87.84s CPU 55.26s WALL ( 1 calls) Called by init_run: wfcinit : 2.44s CPU 1.28s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 70.16s CPU 45.66s WALL ( 10 calls) sum_band : 12.89s CPU 6.98s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.07s WALL ( 10 calls) newd : 4.91s CPU 2.68s WALL ( 10 calls) mix_rho : 0.11s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.09s WALL ( 189 calls) cegterg : 67.80s CPU 44.46s WALL ( 90 calls) Called by sum_band: sum_band:bec : 3.04s CPU 1.57s WALL ( 90 calls) addusdens : 0.98s CPU 0.66s WALL ( 10 calls) Called by *egterg: h_psi : 45.56s CPU 26.77s WALL ( 591 calls) s_psi : 3.81s CPU 2.21s WALL ( 591 calls) g_psi : 0.04s CPU 0.03s WALL ( 492 calls) cdiaghg : 15.34s CPU 12.93s WALL ( 573 calls) cegterg:over : 2.06s CPU 1.45s WALL ( 492 calls) cegterg:upda : 1.60s CPU 1.13s WALL ( 492 calls) cegterg:last : 0.22s CPU 0.25s WALL ( 90 calls) cdiaghg:chol : 0.60s CPU 0.57s WALL ( 573 calls) cdiaghg:inve : 0.51s CPU 0.39s WALL ( 573 calls) cdiaghg:para : 0.86s CPU 0.79s WALL ( 1146 calls) Called by h_psi: h_psi:vloc : 37.75s CPU 22.18s WALL ( 591 calls) h_psi:vnl : 7.71s CPU 4.55s WALL ( 591 calls) add_vuspsi : 4.64s CPU 2.67s WALL ( 591 calls) General routines calbec : 4.32s CPU 2.53s WALL ( 681 calls) fft : 0.39s CPU 0.23s WALL ( 304 calls) ffts : 0.13s CPU 0.06s WALL ( 80 calls) fftw : 42.83s CPU 24.87s WALL ( 109756 calls) interpolate : 0.21s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 27.54s CPU 16.38s WALL ( 110140 calls) PWSCF : 1m35.88s CPU 1m 2.17s WALL This run was terminated on: 20:25: 7 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=