Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:25:32 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 157 157 42 10728 10728 1486 Max 158 158 43 10736 10736 1489 Sum 5681 5681 1517 386383 386383 53569 bravais-lattice index = 14 lattice parameter (alat) = 12.2335 a.u. unit-cell volume = 3998.2726 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 12.233519 celldm(2)= 1.493736 celldm(3)= 1.495590 celldm(4)= 0.210779 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.493736 0.000000 ) a(3) = ( 0.000000 0.315239 1.461990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.669462 -0.144352 ) b(3) = ( 0.000000 0.000000 0.683999 ) 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) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1576194 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7309948 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.1576194 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7309948 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2279998), wk = 0.0555556 k( 3) = ( 0.0000000 0.2231541 -0.0481172), wk = 0.0555556 k( 4) = ( 0.0000000 0.2231541 0.1798826), wk = 0.0555556 k( 5) = ( 0.0000000 0.2231541 -0.2761170), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2279998), wk = 0.1111111 k( 8) = ( 0.2500000 0.2231541 -0.0481172), wk = 0.1111111 k( 9) = ( 0.2500000 0.2231541 0.1798826), wk = 0.1111111 k( 10) = ( 0.2500000 0.2231541 -0.2761170), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2279998), wk = 0.0555556 k( 13) = ( -0.5000000 0.2231541 -0.0481172), wk = 0.0555556 k( 14) = ( -0.5000000 0.2231541 0.1798826), wk = 0.0555556 k( 15) = ( -0.5000000 0.2231541 -0.2761170), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 386383 G-vectors FFT dimensions: ( 72, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.89 Mb ( 2692, 192) NL pseudopotentials 13.97 Mb ( 1346, 680) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.08 Mb ( 10736) G-vector shells 0.08 Mb ( 10261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 31.55 Mb ( 2692, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 3.98 Mb ( 680, 2, 192) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.55214, renormalised to 160.00000 Starting wfc are 128 randomized atomic wfcs + 64 random wfc total cpu time spent up to now is 17.2 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 = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 153.0 secs total energy = -1016.74281914 Ry Harris-Foulkes estimate = -1017.79691075 Ry estimated scf accuracy < 1.43955842 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-04, avg # of iterations = 4.5 total cpu time spent up to now is 229.4 secs total energy = -1014.06007306 Ry Harris-Foulkes estimate = -1019.54985047 Ry estimated scf accuracy < 25.71185616 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-04, avg # of iterations = 3.1 total cpu time spent up to now is 295.2 secs total energy = -1017.49236808 Ry Harris-Foulkes estimate = -1017.61205086 Ry estimated scf accuracy < 0.60459079 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 335.4 secs total energy = -1017.49429655 Ry Harris-Foulkes estimate = -1017.52379132 Ry estimated scf accuracy < 0.14155840 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 3.0 total cpu time spent up to now is 381.2 secs total energy = -1017.50970237 Ry Harris-Foulkes estimate = -1017.51101056 Ry estimated scf accuracy < 0.00521593 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-06, avg # of iterations = 9.9 total cpu time spent up to now is 461.3 secs total energy = -1017.51086706 Ry Harris-Foulkes estimate = -1017.51099763 Ry estimated scf accuracy < 0.00028689 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.4 total cpu time spent up to now is 515.3 secs total energy = -1017.51091963 Ry Harris-Foulkes estimate = -1017.51094890 Ry estimated scf accuracy < 0.00008036 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 564.6 secs total energy = -1017.51093064 Ry Harris-Foulkes estimate = -1017.51093831 Ry estimated scf accuracy < 0.00002006 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.1 total cpu time spent up to now is 614.3 secs total energy = -1017.51093399 Ry Harris-Foulkes estimate = -1017.51093525 Ry estimated scf accuracy < 0.00000302 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 3.2 total cpu time spent up to now is 666.1 secs total energy = -1017.51093470 Ry Harris-Foulkes estimate = -1017.51093477 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.7 total cpu time spent up to now is 721.0 secs total energy = -1017.51093473 Ry Harris-Foulkes estimate = -1017.51093477 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 1.2 total cpu time spent up to now is 761.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 48293 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3624 -32.3624 -31.7129 -31.7129 -31.7128 -31.7128 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -13.1016 -13.1016 -12.8653 -12.8653 -12.8496 -12.8496 -12.8248 -12.8248 -12.6831 -12.6831 -12.6451 -12.6451 -12.6435 -12.6435 -12.6107 -12.6107 -12.5976 -12.5976 -12.5531 -12.5531 -12.5446 -12.5446 -12.5388 -12.5388 -12.5345 -12.5345 -12.5104 -12.5104 -12.5041 -12.5041 -12.5034 -12.5034 -2.1768 -2.1768 -2.1439 -2.1439 -2.1279 -2.1279 -2.1099 -2.1099 -1.9913 -1.9913 -1.9544 -1.9544 -1.8869 -1.8869 -1.8058 -1.8058 -1.7664 -1.7664 -1.7273 -1.7273 -1.7207 -1.7207 -1.6805 -1.6805 -1.6457 -1.6457 -1.6120 -1.6120 -1.6055 -1.6055 -1.5854 -1.5854 -1.5320 -1.5320 -1.5041 -1.5041 -1.5003 -1.5003 -1.4273 -1.4273 -1.3619 -1.3619 -1.3025 -1.3025 -1.2410 -1.2410 -1.2053 -1.2053 -1.1270 -1.1270 -1.0763 -1.0763 -1.0329 -1.0329 -0.9911 -0.9911 -0.9527 -0.9527 -0.9242 -0.9242 -0.9134 -0.9134 -0.6434 -0.6434 -0.6098 -0.6098 -0.5970 -0.5970 -0.5408 -0.5408 -0.4619 -0.4619 -0.4355 -0.4355 -0.3150 -0.3150 -0.2437 -0.2437 -0.1809 -0.1809 -0.1148 -0.1148 -0.0629 -0.0629 0.0090 0.0090 0.0230 0.0230 0.0243 0.0243 0.1066 0.1066 0.1085 0.1085 0.1388 0.1388 3.5919 3.5919 3.6563 3.6563 3.6638 3.6638 3.6919 3.6919 3.6954 3.6954 3.7120 3.7120 3.7442 3.7442 3.7810 3.7810 4.3635 4.3635 4.4324 4.4324 4.4481 4.4481 4.4836 4.4836 4.4961 4.4961 4.5040 4.5040 4.5048 4.5048 4.5179 4.5179 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 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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 0.2280 ( 48324 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3624 -32.3624 -31.7129 -31.7129 -31.7129 -31.7129 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -13.0602 -13.0602 -12.9534 -12.9534 -12.8510 -12.8510 -12.8175 -12.8175 -12.6687 -12.6687 -12.6446 -12.6446 -12.6100 -12.6100 -12.5894 -12.5894 -12.5741 -12.5741 -12.5714 -12.5714 -12.5429 -12.5429 -12.5369 -12.5369 -12.5319 -12.5319 -12.5240 -12.5240 -12.5199 -12.5199 -12.5143 -12.5143 -2.1709 -2.1709 -2.1695 -2.1695 -2.1033 -2.1033 -2.0792 -2.0792 -1.9815 -1.9815 -1.9385 -1.9385 -1.8653 -1.8653 -1.8226 -1.8226 -1.8178 -1.8178 -1.7566 -1.7566 -1.7145 -1.7145 -1.6925 -1.6925 -1.6668 -1.6668 -1.6470 -1.6470 -1.6154 -1.6154 -1.5844 -1.5844 -1.5698 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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 0.2232-0.0481 ( 48337 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3626 -32.3626 -32.3625 -32.3625 -32.3625 -32.3625 -32.3624 -32.3624 -31.7129 -31.7129 -31.7128 -31.7128 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -13.0597 -13.0597 -12.9523 -12.9523 -12.8588 -12.8588 -12.8106 -12.8106 -12.6794 -12.6794 -12.6217 -12.6217 -12.6115 -12.6115 -12.6021 -12.6021 -12.5742 -12.5742 -12.5677 -12.5677 -12.5484 -12.5484 -12.5403 -12.5403 -12.5336 -12.5336 -12.5252 -12.5252 -12.5146 -12.5146 -12.5099 -12.5099 -2.2079 -2.2079 -2.1465 -2.1465 -2.1068 -2.1068 -2.1014 -2.1014 -1.9528 -1.9528 -1.9236 -1.9236 -1.8912 -1.8912 -1.8221 -1.8221 -1.8029 -1.8029 -1.7577 -1.7577 -1.7402 -1.7402 -1.6820 -1.6820 -1.6586 -1.6586 -1.6272 -1.6272 -1.6097 -1.6097 -1.5982 -1.5982 -1.5361 -1.5361 -1.4941 -1.4941 -1.4656 -1.4656 -1.4000 -1.4000 -1.3813 -1.3813 -1.2977 -1.2977 -1.2684 -1.2684 -1.1453 -1.1453 -1.1282 -1.1282 -1.0773 -1.0773 -1.0086 -1.0086 -0.9371 -0.9371 -0.9290 -0.9290 -0.8950 -0.8950 -0.8832 -0.8832 -0.7443 -0.7443 -0.7066 -0.7066 -0.6925 -0.6925 -0.5162 -0.5162 -0.4398 -0.4398 -0.3375 -0.3375 -0.2695 -0.2695 -0.2232 -0.2232 -0.2034 -0.2034 -0.1156 -0.1156 -0.0487 -0.0487 -0.0220 -0.0220 -0.0100 -0.0100 0.0198 0.0198 0.0748 0.0748 0.1044 0.1044 0.1780 0.1780 3.6215 3.6215 3.6388 3.6388 3.6548 3.6548 3.6715 3.6715 3.6863 3.6863 3.7069 3.7069 3.7557 3.7557 3.7952 3.7952 4.3691 4.3692 4.3935 4.3935 4.4181 4.4182 4.4423 4.4428 4.4592 4.4592 4.4666 4.4666 4.5176 4.5180 4.5324 4.5326 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2232 0.1799 ( 48288 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3624 -32.3624 -31.7129 -31.7129 -31.7129 -31.7129 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -13.0380 -13.0380 -12.9012 -12.9012 -12.9010 -12.9010 -12.8910 -12.8910 -12.6345 -12.6345 -12.6233 -12.6233 -12.5975 -12.5975 -12.5807 -12.5807 -12.5690 -12.5690 -12.5625 -12.5625 -12.5475 -12.5475 -12.5466 -12.5466 -12.5399 -12.5399 -12.5328 -12.5328 -12.5303 -12.5303 -12.5142 -12.5142 -2.1923 -2.1923 -2.1898 -2.1898 -2.1227 -2.1227 -2.1105 -2.1105 -1.9441 -1.9441 -1.9379 -1.9379 -1.8508 -1.8508 -1.8243 -1.8243 -1.7863 -1.7863 -1.7540 -1.7540 -1.7217 -1.7217 -1.6751 -1.6751 -1.6617 -1.6617 -1.6606 -1.6606 -1.5861 -1.5861 -1.5744 -1.5744 -1.5306 -1.5306 -1.5111 -1.5111 -1.4976 -1.4976 -1.4635 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2232-0.2761 ( 48325 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -31.7129 -31.7129 -31.7128 -31.7128 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -13.0057 -13.0057 -12.9504 -12.9504 -12.9478 -12.9478 -12.8268 -12.8268 -12.6239 -12.6239 -12.6187 -12.6187 -12.6011 -12.6011 -12.5796 -12.5796 -12.5730 -12.5730 -12.5638 -12.5638 -12.5562 -12.5562 -12.5502 -12.5502 -12.5352 -12.5352 -12.5311 -12.5311 -12.5260 -12.5260 -12.5204 -12.5204 -2.2360 -2.2360 -2.1331 -2.1331 -2.1122 -2.1122 -2.0907 -2.0907 -1.9505 -1.9505 -1.8933 -1.8933 -1.8527 -1.8527 -1.8273 -1.8273 -1.7949 -1.7949 -1.7850 -1.7850 -1.7540 -1.7540 -1.7024 -1.7024 -1.6823 -1.6823 -1.6496 -1.6496 -1.6469 -1.6469 -1.6279 -1.6279 -1.5365 -1.5365 -1.4908 -1.4908 -1.4256 -1.4256 -1.3745 -1.3745 -1.3196 -1.3196 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0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 48259 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3624 -32.3624 -31.7129 -31.7129 -31.7129 -31.7129 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -13.0530 -13.0530 -12.8475 -12.8475 -12.8309 -12.8309 -12.8293 -12.8293 -12.6626 -12.6626 -12.6528 -12.6528 -12.6385 -12.6385 -12.6236 -12.6236 -12.5939 -12.5939 -12.5777 -12.5777 -12.5693 -12.5693 -12.5615 -12.5615 -12.5555 -12.5555 -12.5129 -12.5129 -12.5052 -12.5052 -12.5034 -12.5034 -2.1672 -2.1672 -2.1447 -2.1447 -2.1101 -2.1101 -2.1033 -2.1033 -2.0029 -2.0029 -1.9713 -1.9713 -1.9382 -1.9382 -1.8948 -1.8948 -1.8440 -1.8440 -1.8349 -1.8349 -1.7741 -1.7741 -1.7217 -1.7217 -1.6852 -1.6852 -1.6405 -1.6405 -1.5906 -1.5906 -1.5757 -1.5757 -1.4961 -1.4961 -1.4853 -1.4853 -1.4363 -1.4363 -1.4018 -1.4018 -1.3508 -1.3508 -1.2634 -1.2634 -1.2057 -1.2057 -1.1844 -1.1844 -1.1175 -1.1175 -1.0885 -1.0885 -1.0477 -1.0477 -0.9941 -0.9941 -0.9468 -0.9468 -0.9121 -0.9121 -0.8082 -0.8082 -0.7237 -0.7237 -0.6164 -0.6164 -0.5306 -0.5306 -0.4897 -0.4897 -0.4739 -0.4739 -0.3185 -0.3185 -0.2258 -0.2258 -0.1866 -0.1866 -0.1466 -0.1466 -0.1191 -0.1191 -0.0515 -0.0515 -0.0156 -0.0156 -0.0011 -0.0011 0.0526 0.0526 0.0812 0.0812 0.1049 0.1049 0.1355 0.1355 3.5838 3.5838 3.6360 3.6360 3.6542 3.6542 3.6778 3.6778 3.6862 3.6862 3.7212 3.7212 3.7326 3.7326 3.7666 3.7666 4.3520 4.3520 4.4133 4.4133 4.4272 4.4272 4.4618 4.4618 4.4784 4.4784 4.4872 4.4872 4.4999 4.4999 4.5202 4.5202 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 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0.2500-0.0000 0.2280 ( 48301 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -31.7129 -31.7129 -31.7129 -31.7129 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -31.7103 -13.0156 -13.0156 -12.9214 -12.9214 -12.8346 -12.8346 -12.8167 -12.8167 -12.6558 -12.6558 -12.6490 -12.6490 -12.6270 -12.6270 -12.6140 -12.6140 -12.5987 -12.5987 -12.5785 -12.5785 -12.5715 -12.5715 -12.5461 -12.5461 -12.5367 -12.5367 -12.5248 -12.5248 -12.5155 -12.5155 -12.5118 -12.5118 -2.1641 -2.1641 -2.1428 -2.1428 -2.1062 -2.1062 -2.0909 -2.0909 -1.9750 -1.9750 -1.9596 -1.9596 -1.9224 -1.9224 -1.9022 -1.9022 -1.8606 -1.8606 -1.8146 -1.8146 -1.7812 -1.7812 -1.7610 -1.7610 -1.7500 -1.7500 -1.6754 -1.6754 -1.6363 -1.6363 -1.5829 -1.5829 -1.5030 -1.5030 -1.4799 -1.4799 -1.4088 -1.4088 -1.3947 -1.3947 -1.3474 -1.3474 -1.2879 -1.2879 -1.2144 -1.2144 -1.1977 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48312 PWs) bands (ev): -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -55.6417 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -32.3625 -31.7129 -31.7129 -31.7129 -31.7129 -31.7128 -31.7128 -31.7127 -31.7127 -31.7104 -31.7104 -31.7104 -31.7104 -31.7103 -31.7103 -31.7103 -31.7103 -13.0146 -13.0146 -12.9178 -12.9178 -12.8476 -12.8476 -12.8102 -12.8102 -12.6659 -12.6659 -12.6411 -12.6411 -12.6159 -12.6159 -12.6078 -12.6078 -12.5969 -12.5969 -12.5920 -12.5920 -12.5740 -12.5740 -12.5526 -12.5526 -12.5328 -12.5328 -12.5224 -12.5224 -12.5149 -12.5149 -12.5109 -12.5109 -2.1889 -2.1889 -2.1755 -2.1755 -2.1149 -2.1149 -2.0841 -2.0841 -1.9688 -1.9688 -1.9564 -1.9564 -1.9396 -1.9396 -1.8826 -1.8826 -1.8095 -1.8095 -1.7985 -1.7985 -1.7800 -1.7800 -1.7291 -1.7291 -1.7024 -1.7024 -1.6888 -1.6888 -1.6463 -1.6463 -1.6081 -1.6081 -1.4987 -1.4987 -1.4859 -1.4859 -1.4220 -1.4220 -1.3909 -1.3909 -1.3474 -1.3474 -1.2876 -1.2876 -1.2236 -1.2236 -1.1692 -1.1692 -1.1164 -1.1164 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.7974 ev ! total energy = -1017.51093474 Ry Harris-Foulkes estimate = -1017.51093474 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -546.27788226 Ry hartree contribution = 310.44924717 Ry xc contribution = -230.07204150 Ry ewald contribution = -551.61025815 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TiCl4.save init_run : 21.32s CPU 15.82s WALL ( 1 calls) electrons : 958.17s CPU 744.35s WALL ( 1 calls) Called by init_run: wfcinit : 18.82s CPU 14.09s WALL ( 1 calls) potinit : 0.33s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 757.74s CPU 638.34s WALL ( 13 calls) sum_band : 188.82s CPU 98.39s WALL ( 13 calls) v_of_rho : 0.47s CPU 0.24s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.43s CPU 0.22s WALL ( 13 calls) newd : 11.13s CPU 7.29s WALL ( 13 calls) mix_rho : 0.63s CPU 0.32s WALL ( 13 calls) Called by c_bands: init_us_2 : 8.04s CPU 4.19s WALL ( 405 calls) cegterg : 657.71s CPU 585.60s WALL ( 195 calls) Called by sum_band: sum_band:bec : 13.14s CPU 6.67s WALL ( 195 calls) addusdens : 5.74s CPU 3.99s WALL ( 13 calls) Called by *egterg: h_psi : 400.69s CPU 325.88s WALL ( 874 calls) s_psi : 62.89s CPU 62.80s WALL ( 874 calls) g_psi : 1.79s CPU 1.82s WALL ( 664 calls) cdiaghg : 63.87s CPU 65.01s WALL ( 844 calls) cegterg:over : 46.13s CPU 46.07s WALL ( 664 calls) cegterg:upda : 43.97s CPU 45.88s WALL ( 664 calls) cegterg:last : 20.49s CPU 20.48s WALL ( 210 calls) cdiaghg:chol : 4.26s CPU 4.39s WALL ( 844 calls) cdiaghg:inve : 3.15s CPU 3.21s WALL ( 844 calls) cdiaghg:para : 6.14s CPU 6.24s WALL ( 1688 calls) Called by h_psi: h_psi:vloc : 270.54s CPU 196.18s WALL ( 874 calls) h_psi:vnl : 125.37s CPU 125.48s WALL ( 874 calls) add_vuspsi : 61.50s CPU 61.61s WALL ( 874 calls) General routines calbec : 131.43s CPU 98.27s WALL ( 1069 calls) fft : 1.20s CPU 0.62s WALL ( 249 calls) fftw : 339.04s CPU 224.85s WALL ( 496424 calls) Parallel routines fft_scatter : 87.82s CPU 72.96s WALL ( 496673 calls) PWSCF : 16m38.41s CPU 13m 6.00s WALL This run was terminated on: 18:38:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=