Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:52 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 82 22 10286 10286 1446 Max 83 83 23 10294 10294 1461 Sum 2965 2965 805 370411 370411 52261 bravais-lattice index = 14 lattice parameter (alat) = 11.6029 a.u. unit-cell volume = 3833.6559 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 198.00 number of Kohn-Sham states= 238 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)= 11.602918 celldm(2)= 1.000000 celldm(3)= 2.833876 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 2.833876 ) 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 0.352874 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ti 12.00 47.86700 Ti( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9446254 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9446254 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9446254 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9446254 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1176245), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.1176245), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.1176245), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.1176245), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 370411 G-vectors FFT dimensions: ( 72, 72, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.69 Mb ( 2668, 238) NL pseudopotentials 16.61 Mb ( 1334, 816) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.08 Mb ( 10290) G-vector shells 0.04 Mb ( 4943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 38.76 Mb ( 2668, 952) Each subspace H/S matrix 0.86 Mb ( 238, 238) Each matrix 5.93 Mb ( 816, 2, 238) Arrays for rho mixing 3.80 Mb ( 31104, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 197.32826, renormalised to 198.00000 Starting wfc are 144 randomized atomic wfcs + 94 random wfc total cpu time spent up to now is 12.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 2.1 total cpu time spent up to now is 111.3 secs total energy = -1317.08248597 Ry Harris-Foulkes estimate = -1318.08445284 Ry estimated scf accuracy < 1.29245862 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 6.9 total cpu time spent up to now is 177.8 secs total energy = -1314.01408620 Ry Harris-Foulkes estimate = -1319.64738033 Ry estimated scf accuracy < 26.59364162 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 4.0 total cpu time spent up to now is 225.3 secs total energy = -1317.82596083 Ry Harris-Foulkes estimate = -1317.92627930 Ry estimated scf accuracy < 0.49185907 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 8.1 total cpu time spent up to now is 262.8 secs total energy = -1317.77642088 Ry Harris-Foulkes estimate = -1317.99190274 Ry estimated scf accuracy < 1.93519412 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.1 total cpu time spent up to now is 290.6 secs total energy = -1317.83043171 Ry Harris-Foulkes estimate = -1317.86113356 Ry estimated scf accuracy < 0.15435455 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-05, avg # of iterations = 7.0 total cpu time spent up to now is 327.8 secs total energy = -1317.84021438 Ry Harris-Foulkes estimate = -1317.84484601 Ry estimated scf accuracy < 0.03098026 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.56E-05, avg # of iterations = 4.4 total cpu time spent up to now is 360.2 secs total energy = -1317.84017089 Ry Harris-Foulkes estimate = -1317.84179785 Ry estimated scf accuracy < 0.00783588 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 7.9 total cpu time spent up to now is 398.8 secs total energy = -1317.84092153 Ry Harris-Foulkes estimate = -1317.84109168 Ry estimated scf accuracy < 0.00069423 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 4.1 total cpu time spent up to now is 433.9 secs total energy = -1317.84101182 Ry Harris-Foulkes estimate = -1317.84102143 Ry estimated scf accuracy < 0.00003341 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 6.6 total cpu time spent up to now is 481.9 secs total energy = -1317.84102846 Ry Harris-Foulkes estimate = -1317.84103189 Ry estimated scf accuracy < 0.00002465 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 1.1 total cpu time spent up to now is 509.6 secs total energy = -1317.84102790 Ry Harris-Foulkes estimate = -1317.84102982 Ry estimated scf accuracy < 0.00000701 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 5.0 total cpu time spent up to now is 543.6 secs total energy = -1317.84102909 Ry Harris-Foulkes estimate = -1317.84102918 Ry estimated scf accuracy < 0.00000079 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 572.7 secs total energy = -1317.84102913 Ry Harris-Foulkes estimate = -1317.84102914 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 3.4 total cpu time spent up to now is 603.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 46257 PWs) bands (ev): -53.0544 -53.0544 -53.0544 -53.0544 -53.0543 -53.0543 -53.0492 -53.0492 -53.0492 -53.0492 -53.0492 -53.0492 -29.7186 -29.7186 -29.7186 -29.7186 -29.7186 -29.7186 -29.6944 -29.6944 -29.6944 -29.6944 -29.6944 -29.6944 -29.1021 -29.1021 -29.1021 -29.1021 -29.1021 -29.1021 -29.0614 -29.0614 -29.0614 -29.0614 -29.0614 -29.0614 -29.0055 -29.0055 -29.0055 -29.0055 -29.0055 -29.0055 -29.0049 -29.0049 -29.0049 -29.0049 -29.0049 -29.0049 -11.1438 -11.1438 -11.0238 -11.0238 -11.0238 -11.0238 -10.4525 -10.4525 -10.4525 -10.4525 -10.2993 -10.2993 -10.2784 -10.2784 -10.2784 -10.2784 -10.2782 -10.2782 -10.2771 -10.2771 -10.2770 -10.2770 -10.2770 -10.2770 -10.2205 -10.2205 -10.2205 -10.2205 -10.2204 -10.2204 -10.2163 -10.2163 -10.2163 -10.2163 -10.2162 -10.2162 -0.6039 -0.6039 -0.2065 -0.2065 -0.2004 -0.2004 -0.2002 -0.2002 -0.0891 -0.0891 -0.0890 -0.0890 0.1238 0.1238 0.1314 0.1314 0.1354 0.1354 0.1503 0.1503 0.1573 0.1573 0.1795 0.1795 0.3231 0.3231 0.3292 0.3292 0.3317 0.3317 0.3495 0.3495 0.3509 0.3509 0.3527 0.3527 0.6806 0.6806 0.7046 0.7046 0.7186 0.7186 0.7661 0.7661 0.7697 0.7697 0.7770 0.7770 0.8899 0.8899 0.9106 0.9106 0.9163 0.9163 0.9571 0.9571 1.0257 1.0257 1.0734 1.0734 1.1496 1.1496 1.1620 1.1620 1.3161 1.3161 1.3362 1.3362 1.3497 1.3497 1.3573 1.3573 1.5679 1.5679 1.5709 1.5709 1.5918 1.5918 1.9967 1.9967 1.9969 1.9969 2.4079 2.4079 2.4317 2.4317 2.4335 2.4335 2.4789 2.4789 2.4829 2.4829 2.5108 2.5108 2.6087 2.6087 2.6088 2.6088 2.6503 2.6503 2.6959 2.6959 2.6960 2.6960 2.7684 2.7684 2.8365 2.8365 5.5701 5.5701 5.5718 5.5718 5.5753 5.5753 5.5929 5.5929 5.5975 5.5975 5.6095 5.6095 5.7398 5.7398 5.7399 5.7399 5.7418 5.7418 5.7827 5.7827 5.8113 5.8113 5.8114 5.8114 5.9885 5.9885 5.9939 5.9939 5.9950 5.9950 6.0279 6.0279 6.0289 6.0289 6.0306 6.0306 7.1955 7.1955 7.2064 7.2065 7.2162 7.2162 7.2202 7.2202 7.2300 7.2300 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 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 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 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 0.1176 ( 46468 PWs) bands (ev): -53.0544 -53.0544 -53.0544 -53.0544 -53.0543 -53.0543 -53.0492 -53.0492 -53.0492 -53.0492 -53.0492 -53.0492 -29.7186 -29.7186 -29.7186 -29.7186 -29.7186 -29.7186 -29.6944 -29.6944 -29.6944 -29.6944 -29.6944 -29.6944 -29.1021 -29.1021 -29.1021 -29.1021 -29.1021 -29.1021 -29.0614 -29.0614 -29.0614 -29.0614 -29.0614 -29.0614 -29.0055 -29.0055 -29.0055 -29.0055 -29.0055 -29.0055 -29.0050 -29.0050 -29.0049 -29.0049 -29.0049 -29.0049 -11.1280 -11.1280 -11.0840 -11.0840 -10.9745 -10.9745 -10.5115 -10.5115 -10.3774 -10.3774 -10.3202 -10.3202 -10.2784 -10.2784 -10.2783 -10.2783 -10.2783 -10.2782 -10.2771 -10.2771 -10.2771 -10.2771 -10.2770 -10.2770 -10.2205 -10.2205 -10.2205 -10.2205 -10.2204 -10.2204 -10.2163 -10.2163 -10.2163 -10.2163 -10.2162 -10.2162 -0.5376 -0.5376 -0.3508 -0.3508 -0.2024 -0.2023 -0.2022 -0.2022 -0.1981 -0.1980 0.1202 0.1225 0.1261 0.1268 0.1282 0.1300 0.1318 0.1350 0.1410 0.1442 0.1557 0.1600 0.1610 0.1616 0.3249 0.3275 0.3353 0.3379 0.3437 0.3519 0.3523 0.3533 0.3579 0.3590 0.3605 0.3624 0.6855 0.7014 0.7063 0.7071 0.7317 0.7363 0.7524 0.7592 0.7593 0.7628 0.7845 0.7861 0.8696 0.8873 0.9027 0.9216 0.9499 0.9632 0.9654 0.9852 0.9881 0.9975 1.0145 1.0355 1.1812 1.1827 1.1899 1.1928 1.2487 1.2571 1.3080 1.3128 1.3554 1.3629 1.3747 1.3881 1.4136 1.4192 1.6132 1.6173 1.6449 1.6452 1.7688 1.7705 2.3485 2.3493 2.4221 2.4257 2.4344 2.4349 2.4389 2.4547 2.4726 2.4778 2.4783 2.4876 2.4886 2.4923 2.5827 2.5831 2.6162 2.6162 2.6500 2.6509 2.6720 2.6722 2.7288 2.7297 2.7423 2.7430 2.7576 2.7577 5.5656 5.5671 5.5728 5.5745 5.5755 5.5826 5.5903 5.5976 5.5992 5.6004 5.6032 5.6054 5.7392 5.7393 5.7406 5.7408 5.7416 5.7417 5.7902 5.7903 5.8036 5.8036 5.8132 5.8132 5.9888 5.9895 5.9906 5.9921 5.9955 5.9964 6.0272 6.0280 6.0289 6.0303 6.0307 6.0313 7.1983 7.1995 7.2030 7.2084 7.2103 7.2162 7.2231 7.2305 7.2341 7.2373 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001 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 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 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 ( 46312 PWs) bands (ev): -53.0533 -53.0533 -53.0533 -53.0533 -53.0533 -53.0533 -53.0503 -53.0503 -53.0503 -53.0503 -53.0502 -53.0502 -29.7137 -29.7137 -29.7136 -29.7136 -29.7135 -29.7134 -29.6998 -29.6998 -29.6996 -29.6996 -29.6995 -29.6995 -29.0943 -29.0943 -29.0941 -29.0938 -29.0936 -29.0936 -29.0712 -29.0711 -29.0709 -29.0705 -29.0702 -29.0702 -29.0053 -29.0053 -29.0050 -29.0050 -29.0048 -29.0047 -29.0044 -29.0043 -29.0040 -29.0040 -29.0039 -29.0039 -10.9352 -10.9352 -10.8319 -10.8319 -10.8309 -10.8309 -10.4808 -10.4808 -10.4268 -10.4267 -10.4265 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5.3524 5.4329 5.4329 5.4429 5.4430 5.5386 5.5390 5.5665 5.5668 5.5771 5.5772 5.6281 5.6284 5.6428 5.6432 5.6823 5.6824 5.9211 5.9211 5.9238 5.9239 5.9818 5.9818 6.0026 6.0026 6.0049 6.0049 6.0225 6.0226 6.1164 6.1164 6.1443 6.1443 6.1455 6.1455 6.9965 6.9967 7.0657 7.0660 7.0842 7.0842 7.1247 7.1248 7.1579 7.1580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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k = 0.0000 0.3849 0.1176 ( 46297 PWs) bands (ev): -53.0533 -53.0533 -53.0533 -53.0533 -53.0533 -53.0533 -53.0503 -53.0503 -53.0503 -53.0503 -53.0502 -53.0502 -29.7137 -29.7137 -29.7136 -29.7136 -29.7135 -29.7134 -29.6998 -29.6998 -29.6996 -29.6996 -29.6995 -29.6995 -29.0943 -29.0943 -29.0941 -29.0938 -29.0936 -29.0936 -29.0712 -29.0711 -29.0709 -29.0705 -29.0702 -29.0702 -29.0053 -29.0053 -29.0050 -29.0050 -29.0048 -29.0047 -29.0044 -29.0043 -29.0040 -29.0040 -29.0039 -29.0039 -10.9217 -10.9217 -10.8837 -10.8837 -10.7877 -10.7877 -10.4738 -10.4738 -10.4537 -10.4537 -10.4441 -10.4440 -10.3952 -10.3952 -10.3403 -10.3402 -10.3255 -10.3255 -10.3212 -10.3211 -10.3182 -10.3174 -10.3068 -10.3063 -10.2839 -10.2836 -10.2670 -10.2670 -10.2653 -10.2652 -10.2560 -10.2557 -10.2317 -10.2316 -10.2126 -10.2126 -0.6060 -0.6059 -0.5370 -0.5369 -0.3833 -0.3833 -0.2769 -0.2767 -0.2027 -0.2024 -0.0637 -0.0631 -0.0164 -0.0156 0.0571 0.0571 0.1031 0.1035 0.1358 0.1368 0.1841 0.1865 0.1933 0.1974 0.2240 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2.0995 2.1012 2.1129 2.1196 2.1519 2.1547 2.2354 2.2372 2.3054 2.3099 2.3127 2.3139 2.3753 2.3798 2.3824 2.3945 2.4645 2.4663 2.5426 2.5470 2.5564 2.5687 2.5866 2.5982 5.3615 5.3660 5.3677 5.3729 5.3815 5.3843 5.3866 5.3911 5.3971 5.3998 5.4382 5.4410 5.4969 5.4996 5.5047 5.5062 5.5431 5.5433 5.9272 5.9273 5.9341 5.9341 5.9367 5.9367 6.1203 6.1269 6.1302 6.1398 6.1541 6.1575 6.1640 6.1766 6.1800 6.1856 6.1890 6.1897 7.1423 7.1426 7.1761 7.1761 7.1930 7.1936 7.2371 7.2372 7.2851 7.2852 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 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6.1920 7.1784 7.1787 7.2031 7.2047 7.2176 7.2188 7.2410 7.2412 7.2460 7.2479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9975 0.9968 0.8991 0.8667 0.8541 0.8427 0.8047 0.7530 0.1706 0.1432 0.1306 0.1176 0.0015 0.0015 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 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 0.1176 ( 46347 PWs) bands (ev): -53.0519 -53.0519 -53.0519 -53.0519 -53.0519 -53.0519 -53.0516 -53.0516 -53.0516 -53.0516 -53.0516 -53.0516 -29.7072 -29.7072 -29.7071 -29.7069 -29.7069 -29.7069 -29.7064 -29.7064 -29.7064 -29.7062 -29.7062 -29.7062 -29.0838 -29.0838 -29.0838 -29.0831 -29.0831 -29.0831 -29.0818 -29.0818 -29.0818 -29.0815 -29.0815 -29.0815 -29.0056 -29.0056 -29.0056 -29.0055 -29.0055 -29.0055 -29.0033 -29.0033 -29.0033 -29.0027 -29.0027 -29.0027 -10.6387 -10.6371 -10.6307 -10.6285 -10.6217 -10.6209 -10.6085 -10.6066 -10.5668 -10.5653 -10.5572 -10.5562 -10.4835 -10.4833 -10.4668 -10.4665 -10.4281 -10.4280 -10.3708 -10.3708 -10.3465 -10.3464 -10.3383 -10.3381 -10.2807 -10.2805 -10.2781 -10.2781 -10.2520 -10.2515 -10.2378 -10.2375 -10.2270 -10.2268 -10.2208 -10.2206 -0.3278 -0.3265 -0.3124 -0.3111 -0.2415 -0.2402 -0.1835 -0.1816 -0.1812 -0.1803 -0.1637 -0.1599 -0.1139 -0.1120 -0.0126 -0.0124 0.0227 0.0246 0.1368 0.1439 0.1741 0.1821 0.2030 0.2065 0.2141 0.2229 0.2531 0.2574 0.2617 0.2635 0.5291 0.5304 0.5912 0.5948 0.6229 0.6247 0.6654 0.6703 0.6760 0.6787 0.7129 0.7251 0.7337 0.7407 0.8440 0.8473 0.8639 0.8684 0.8860 0.8870 0.8967 0.8996 0.9354 0.9362 1.1331 1.1425 1.1704 1.1776 1.3587 1.3614 1.6032 1.6091 1.6188 1.6210 1.6382 1.6703 1.6740 1.6870 1.7053 1.7064 1.7586 1.7637 1.7853 1.7942 1.7984 1.8025 1.8035 1.8077 2.0193 2.0219 2.0488 2.0533 2.0677 2.0686 2.1182 2.1253 2.1308 2.1311 2.1439 2.1450 2.2710 2.2735 2.2759 2.2765 2.3458 2.3516 2.3561 2.3599 2.3756 2.3791 2.4058 2.4178 2.5020 2.5206 2.5767 2.5948 2.6240 2.6311 5.3466 5.3470 5.3505 5.3522 5.3622 5.3663 5.4166 5.4207 5.4236 5.4249 5.4602 5.4656 5.4869 5.4892 5.5094 5.5098 5.5246 5.5249 5.9295 5.9295 5.9300 5.9301 5.9385 5.9385 6.1329 6.1337 6.1367 6.1405 6.1441 6.1448 6.1543 6.1611 6.1837 6.1898 6.1948 6.1977 7.1736 7.1738 7.1881 7.1881 7.1959 7.1962 7.2519 7.2525 7.2552 7.2648 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9997 0.9996 0.9992 0.9989 0.9592 0.9457 0.9337 0.9278 0.4881 0.3916 0.1182 0.1022 0.0250 0.0244 0.0083 0.0082 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 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 5.4596 ev ! total energy = -1317.84102913 Ry Harris-Foulkes estimate = -1317.84102914 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -620.42040452 Ry hartree contribution = 367.09246458 Ry xc contribution = -280.28699184 Ry ewald contribution = -784.22425546 Ry smearing contrib. (-TS) = -0.00184189 Ry convergence has been achieved in 14 iterations Writing output data file TiCl3.save init_run : 14.59s CPU 10.70s WALL ( 1 calls) electrons : 771.05s CPU 591.45s WALL ( 1 calls) Called by init_run: wfcinit : 12.39s CPU 9.25s WALL ( 1 calls) potinit : 0.33s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 604.08s CPU 501.99s WALL ( 15 calls) sum_band : 152.34s CPU 79.64s WALL ( 15 calls) v_of_rho : 0.64s CPU 0.33s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.60s CPU 0.31s WALL ( 15 calls) newd : 13.73s CPU 9.10s WALL ( 15 calls) mix_rho : 0.62s CPU 0.33s WALL ( 15 calls) Called by c_bands: init_us_2 : 4.58s CPU 2.43s WALL ( 217 calls) cegterg : 544.80s CPU 469.73s WALL ( 105 calls) Called by sum_band: sum_band:bec : 8.32s CPU 4.23s WALL ( 105 calls) addusdens : 6.79s CPU 4.70s WALL ( 15 calls) Called by *egterg: h_psi : 328.87s CPU 247.37s WALL ( 611 calls) s_psi : 51.52s CPU 51.51s WALL ( 611 calls) g_psi : 1.00s CPU 1.01s WALL ( 499 calls) cdiaghg : 66.41s CPU 67.53s WALL ( 597 calls) cegterg:over : 37.71s CPU 37.68s WALL ( 499 calls) cegterg:upda : 31.83s CPU 33.81s WALL ( 499 calls) cegterg:last : 19.45s CPU 19.51s WALL ( 118 calls) cdiaghg:chol : 4.51s CPU 4.65s WALL ( 597 calls) cdiaghg:inve : 3.45s CPU 3.48s WALL ( 597 calls) cdiaghg:para : 6.85s CPU 6.92s WALL ( 1194 calls) Called by h_psi: h_psi:vloc : 224.82s CPU 143.52s WALL ( 611 calls) h_psi:vnl : 101.57s CPU 101.61s WALL ( 611 calls) add_vuspsi : 50.78s CPU 50.78s WALL ( 611 calls) General routines calbec : 105.63s CPU 79.26s WALL ( 716 calls) fft : 1.40s CPU 0.74s WALL ( 287 calls) fftw : 278.20s CPU 164.87s WALL ( 316852 calls) Parallel routines fft_scatter : 70.00s CPU 55.70s WALL ( 317139 calls) PWSCF : 13m16.69s CPU 10m16.89s WALL This run was terminated on: 0:39: 9 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=