Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:49:37 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), running on 72 processors 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 74 57 15 2891 1962 277 Max 75 58 16 2895 1992 283 Sum 5373 4173 1121 208263 142423 20131 bravais-lattice index = 14 lattice parameter (alat) = 16.8528 a.u. unit-cell volume = 3379.1614 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 162.00 number of Kohn-Sham states= 194 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 16.852761 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.501580 celldm(5)= -0.501580 celldm(6)= 0.003159 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.003159 0.999995 0.000000 ) a(3) = ( -0.501580 -0.499998 0.705989 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.003159 0.708226 ) b(2) = ( 0.000000 1.000005 0.708226 ) b(3) = ( 0.000000 0.000000 1.416453 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4984205 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4999975 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5015795 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4999975 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.4721509), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333350 0.2360754), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333350 0.7082263), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0010530 0.2360754), wk = 0.1481481 k( 6) = ( 0.3333333 -0.0010530 0.7082263), wk = 0.0740741 k( 7) = ( 0.3333333 0.3322820 0.4721509), wk = 0.1481481 k( 8) = ( 0.3333333 0.3322820 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3343880 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3343880 0.4721509), wk = 0.1481481 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 208263 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 142423 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.53 Mb ( 516, 194) NL pseudopotentials 2.14 Mb ( 258, 544) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2893) G-vector shells 0.01 Mb ( 1412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.11 Mb ( 516, 776) Each subspace H/S matrix 0.25 Mb ( 129, 129) Each matrix 3.22 Mb ( 544, 2, 194) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 161.98237, renormalised to 162.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 81.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 4.8 total cpu time spent up to now is 41.2 secs total energy = -1348.39480574 Ry Harris-Foulkes estimate = -1348.66153324 Ry estimated scf accuracy < 0.34361866 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 4.3 total cpu time spent up to now is 63.8 secs total energy = -1346.68226156 Ry Harris-Foulkes estimate = -1349.27319807 Ry estimated scf accuracy < 26.36523052 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.2 total cpu time spent up to now is 81.2 secs total energy = -1348.38036066 Ry Harris-Foulkes estimate = -1348.70209959 Ry estimated scf accuracy < 3.93288512 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 4.0 total cpu time spent up to now is 101.0 secs total energy = -1347.72460226 Ry Harris-Foulkes estimate = -1349.14238230 Ry estimated scf accuracy < 99.85451142 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.6 total cpu time spent up to now is 120.1 secs total energy = -1348.57280026 Ry Harris-Foulkes estimate = -1348.60531154 Ry estimated scf accuracy < 0.61530797 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 134.5 secs total energy = -1348.55216923 Ry Harris-Foulkes estimate = -1348.63132225 Ry estimated scf accuracy < 3.43205469 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 148.6 secs total energy = -1348.58584279 Ry Harris-Foulkes estimate = -1348.59409142 Ry estimated scf accuracy < 0.13371259 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 162.9 secs total energy = -1348.57046017 Ry Harris-Foulkes estimate = -1348.60469856 Ry estimated scf accuracy < 1.60286414 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 177.1 secs total energy = -1348.58367757 Ry Harris-Foulkes estimate = -1348.58792931 Ry estimated scf accuracy < 0.06352164 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 1.0 total cpu time spent up to now is 189.9 secs total energy = -1348.58476599 Ry Harris-Foulkes estimate = -1348.58443756 Ry estimated scf accuracy < 0.03056408 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 1.9 total cpu time spent up to now is 203.3 secs total energy = -1348.57596150 Ry Harris-Foulkes estimate = -1348.58515315 Ry estimated scf accuracy < 0.03887418 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 2.1 total cpu time spent up to now is 218.1 secs total energy = -1348.58018479 Ry Harris-Foulkes estimate = -1348.58239726 Ry estimated scf accuracy < 0.05102729 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 2.0 total cpu time spent up to now is 232.4 secs total energy = -1348.57766332 Ry Harris-Foulkes estimate = -1348.58415965 Ry estimated scf accuracy < 0.21847515 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 2.0 total cpu time spent up to now is 246.7 secs total energy = -1348.58020241 Ry Harris-Foulkes estimate = -1348.58225119 Ry estimated scf accuracy < 0.05877262 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 2.0 total cpu time spent up to now is 260.4 secs total energy = -1348.58105069 Ry Harris-Foulkes estimate = -1348.58131339 Ry estimated scf accuracy < 0.00451425 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 274.7 secs total energy = -1348.58077340 Ry Harris-Foulkes estimate = -1348.58166117 Ry estimated scf accuracy < 0.03756010 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 289.0 secs total energy = -1348.58101879 Ry Harris-Foulkes estimate = -1348.58143919 Ry estimated scf accuracy < 0.01751419 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 302.8 secs total energy = -1348.58121285 Ry Harris-Foulkes estimate = -1348.58123623 Ry estimated scf accuracy < 0.00024569 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 317.3 secs total energy = -1348.58119253 Ry Harris-Foulkes estimate = -1348.58126212 Ry estimated scf accuracy < 0.00288161 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 331.9 secs total energy = -1348.58121136 Ry Harris-Foulkes estimate = -1348.58124415 Ry estimated scf accuracy < 0.00139681 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 345.8 secs total energy = -1348.58121937 Ry Harris-Foulkes estimate = -1348.58122885 Ry estimated scf accuracy < 0.00003877 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 363.6 secs total energy = -1348.58105664 Ry Harris-Foulkes estimate = -1348.58140333 Ry estimated scf accuracy < 0.01482127 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 381.2 secs total energy = -1348.58122247 Ry Harris-Foulkes estimate = -1348.58123234 Ry estimated scf accuracy < 0.00036334 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 397.3 secs total energy = -1348.58120413 Ry Harris-Foulkes estimate = -1348.58125239 Ry estimated scf accuracy < 0.00218221 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 2.9 total cpu time spent up to now is 413.7 secs total energy = -1348.58122791 Ry Harris-Foulkes estimate = -1348.58122848 Ry estimated scf accuracy < 0.00000960 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 428.0 secs total energy = -1348.58122701 Ry Harris-Foulkes estimate = -1348.58122945 Ry estimated scf accuracy < 0.00009985 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.4 total cpu time spent up to now is 443.4 secs total energy = -1348.58122534 Ry Harris-Foulkes estimate = -1348.58123134 Ry estimated scf accuracy < 0.00025846 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.3 total cpu time spent up to now is 458.6 secs total energy = -1348.58122754 Ry Harris-Foulkes estimate = -1348.58122908 Ry estimated scf accuracy < 0.00002459 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 472.9 secs total energy = -1348.58122766 Ry Harris-Foulkes estimate = -1348.58122881 Ry estimated scf accuracy < 0.00004612 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 487.3 secs total energy = -1348.58122703 Ry Harris-Foulkes estimate = -1348.58122940 Ry estimated scf accuracy < 0.00008870 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 501.7 secs total energy = -1348.58122789 Ry Harris-Foulkes estimate = -1348.58122876 Ry estimated scf accuracy < 0.00002184 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 515.4 secs total energy = -1348.58122800 Ry Harris-Foulkes estimate = -1348.58122857 Ry estimated scf accuracy < 0.00002010 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 529.2 secs total energy = -1348.58122800 Ry Harris-Foulkes estimate = -1348.58122863 Ry estimated scf accuracy < 0.00002023 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 542.9 secs total energy = -1348.58122774 Ry Harris-Foulkes estimate = -1348.58122853 Ry estimated scf accuracy < 0.00001929 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 558.0 secs total energy = -1348.58122439 Ry Harris-Foulkes estimate = -1348.58123231 Ry estimated scf accuracy < 0.00033938 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.6 total cpu time spent up to now is 573.6 secs total energy = -1348.58122702 Ry Harris-Foulkes estimate = -1348.58122957 Ry estimated scf accuracy < 0.00010251 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 588.1 secs total energy = -1348.58122755 Ry Harris-Foulkes estimate = -1348.58122903 Ry estimated scf accuracy < 0.00005887 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 602.3 secs total energy = -1348.58122750 Ry Harris-Foulkes estimate = -1348.58122890 Ry estimated scf accuracy < 0.00002429 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 617.5 secs total energy = -1348.58122441 Ry Harris-Foulkes estimate = -1348.58123226 Ry estimated scf accuracy < 0.00034309 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.1 total cpu time spent up to now is 632.7 secs total energy = -1348.58122762 Ry Harris-Foulkes estimate = -1348.58122898 Ry estimated scf accuracy < 0.00004852 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 646.7 secs total energy = -1348.58122783 Ry Harris-Foulkes estimate = -1348.58122863 Ry estimated scf accuracy < 0.00001651 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.1 total cpu time spent up to now is 661.8 secs total energy = -1348.58122488 Ry Harris-Foulkes estimate = -1348.58123171 Ry estimated scf accuracy < 0.00026846 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.4 total cpu time spent up to now is 677.1 secs total energy = -1348.58122714 Ry Harris-Foulkes estimate = -1348.58122901 Ry estimated scf accuracy < 0.00004208 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.9 total cpu time spent up to now is 693.0 secs total energy = -1348.58122404 Ry Harris-Foulkes estimate = -1348.58123273 Ry estimated scf accuracy < 0.00033872 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.1 total cpu time spent up to now is 708.7 secs total energy = -1348.58122762 Ry Harris-Foulkes estimate = -1348.58122885 Ry estimated scf accuracy < 0.00004523 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 723.7 secs total energy = -1348.58122530 Ry Harris-Foulkes estimate = -1348.58123113 Ry estimated scf accuracy < 0.00023324 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 740.0 secs total energy = -1348.58122282 Ry Harris-Foulkes estimate = -1348.58123394 Ry estimated scf accuracy < 0.00046940 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 756.1 secs total energy = -1348.58122684 Ry Harris-Foulkes estimate = -1348.58122976 Ry estimated scf accuracy < 0.00005247 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 771.2 secs total energy = -1348.58122609 Ry Harris-Foulkes estimate = -1348.58123019 Ry estimated scf accuracy < 0.00016753 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 787.5 secs total energy = -1348.58122240 Ry Harris-Foulkes estimate = -1348.58123397 Ry estimated scf accuracy < 0.00045090 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 803.8 secs total energy = -1348.58122530 Ry Harris-Foulkes estimate = -1348.58123159 Ry estimated scf accuracy < 0.00015518 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.9 total cpu time spent up to now is 819.8 secs total energy = -1348.58122478 Ry Harris-Foulkes estimate = -1348.58123140 Ry estimated scf accuracy < 0.00024581 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 835.9 secs total energy = -1348.58122450 Ry Harris-Foulkes estimate = -1348.58123215 Ry estimated scf accuracy < 0.00025949 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 2.6 total cpu time spent up to now is 851.5 secs total energy = -1348.58122468 Ry Harris-Foulkes estimate = -1348.58122975 Ry estimated scf accuracy < 0.00011472 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 868.9 secs total energy = -1348.58119900 Ry Harris-Foulkes estimate = -1348.58125779 Ry estimated scf accuracy < 0.00246620 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 887.4 secs total energy = -1348.58121120 Ry Harris-Foulkes estimate = -1348.58124540 Ry estimated scf accuracy < 0.00146334 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 904.4 secs total energy = -1348.58121909 Ry Harris-Foulkes estimate = -1348.58123724 Ry estimated scf accuracy < 0.00076088 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 921.1 secs total energy = -1348.58121915 Ry Harris-Foulkes estimate = -1348.58123514 Ry estimated scf accuracy < 0.00024627 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 939.7 secs total energy = -1348.58118173 Ry Harris-Foulkes estimate = -1348.58127518 Ry estimated scf accuracy < 0.00410193 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 957.9 secs total energy = -1348.58121710 Ry Harris-Foulkes estimate = -1348.58123931 Ry estimated scf accuracy < 0.00087091 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 974.4 secs total energy = -1348.58122382 Ry Harris-Foulkes estimate = -1348.58123129 Ry estimated scf accuracy < 0.00012939 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 992.7 secs total energy = -1348.58118512 Ry Harris-Foulkes estimate = -1348.58127173 Ry estimated scf accuracy < 0.00358818 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1011.0 secs total energy = -1348.58121445 Ry Harris-Foulkes estimate = -1348.58123669 Ry estimated scf accuracy < 0.00059077 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1029.4 secs total energy = -1348.58119242 Ry Harris-Foulkes estimate = -1348.58126531 Ry estimated scf accuracy < 0.00250473 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1047.6 secs total energy = -1348.58121893 Ry Harris-Foulkes estimate = -1348.58123607 Ry estimated scf accuracy < 0.00062117 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1066.0 secs total energy = -1348.58118544 Ry Harris-Foulkes estimate = -1348.58126873 Ry estimated scf accuracy < 0.00351178 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1085.8 secs total energy = -1348.58114464 Ry Harris-Foulkes estimate = -1348.58131428 Ry estimated scf accuracy < 0.00739079 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1105.0 secs total energy = -1348.58121427 Ry Harris-Foulkes estimate = -1348.58124251 Ry estimated scf accuracy < 0.00040058 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1122.7 secs total energy = -1348.58120541 Ry Harris-Foulkes estimate = -1348.58124794 Ry estimated scf accuracy < 0.00175814 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1141.8 secs total energy = -1348.58116111 Ry Harris-Foulkes estimate = -1348.58129109 Ry estimated scf accuracy < 0.00535030 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1161.5 secs total energy = -1348.58119660 Ry Harris-Foulkes estimate = -1348.58126244 Ry estimated scf accuracy < 0.00148908 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1182.1 secs total energy = -1348.58117242 Ry Harris-Foulkes estimate = -1348.58127796 Ry estimated scf accuracy < 0.00409026 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1202.9 secs total energy = -1348.58115051 Ry Harris-Foulkes estimate = -1348.58130708 Ry estimated scf accuracy < 0.00577886 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1222.7 secs total energy = -1348.58119501 Ry Harris-Foulkes estimate = -1348.58124282 Ry estimated scf accuracy < 0.00102960 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.6 total cpu time spent up to now is 1244.4 secs total energy = -1348.58100316 Ry Harris-Foulkes estimate = -1348.58145180 Ry estimated scf accuracy < 0.01763541 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1267.8 secs total energy = -1348.58100283 Ry Harris-Foulkes estimate = -1348.58145416 Ry estimated scf accuracy < 0.02020348 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1290.1 secs total energy = -1348.58111739 Ry Harris-Foulkes estimate = -1348.58133468 Ry estimated scf accuracy < 0.00940259 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1311.6 secs total energy = -1348.58111752 Ry Harris-Foulkes estimate = -1348.58131345 Ry estimated scf accuracy < 0.00285879 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1335.3 secs total energy = -1348.58060472 Ry Harris-Foulkes estimate = -1348.58185109 Ry estimated scf accuracy < 0.05448988 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1358.6 secs total energy = -1348.58101415 Ry Harris-Foulkes estimate = -1348.58144036 Ry estimated scf accuracy < 0.01789987 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1379.8 secs total energy = -1348.58118076 Ry Harris-Foulkes estimate = -1348.58125989 Ry estimated scf accuracy < 0.00117538 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1402.9 secs total energy = -1348.58072373 Ry Harris-Foulkes estimate = -1348.58173950 Ry estimated scf accuracy < 0.04315746 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1425.8 secs total energy = -1348.58106948 Ry Harris-Foulkes estimate = -1348.58132400 Ry estimated scf accuracy < 0.00741979 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1449.3 secs total energy = -1348.58085697 Ry Harris-Foulkes estimate = -1348.58160799 Ry estimated scf accuracy < 0.02407570 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1472.7 secs total energy = -1348.58109891 Ry Harris-Foulkes estimate = -1348.58133685 Ry estimated scf accuracy < 0.00807199 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1496.4 secs total energy = -1348.58056818 Ry Harris-Foulkes estimate = -1348.58185197 Ry estimated scf accuracy < 0.05621428 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1521.6 secs total energy = -1348.57986839 Ry Harris-Foulkes estimate = -1348.58262198 Ry estimated scf accuracy < 0.12297083 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1545.9 secs total energy = -1348.58108431 Ry Harris-Foulkes estimate = -1348.58138010 Ry estimated scf accuracy < 0.00359692 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1568.5 secs total energy = -1348.58099526 Ry Harris-Foulkes estimate = -1348.58143413 Ry estimated scf accuracy < 0.01828895 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1591.6 secs total energy = -1348.58055701 Ry Harris-Foulkes estimate = -1348.58183479 Ry estimated scf accuracy < 0.05390734 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1616.6 secs total energy = -1348.58088134 Ry Harris-Foulkes estimate = -1348.58159272 Ry estimated scf accuracy < 0.01558362 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.1 total cpu time spent up to now is 1643.5 secs total energy = -1348.58047650 Ry Harris-Foulkes estimate = -1348.58187898 Ry estimated scf accuracy < 0.05447987 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.1 total cpu time spent up to now is 1670.1 secs total energy = -1348.57957168 Ry Harris-Foulkes estimate = -1348.58291006 Ry estimated scf accuracy < 0.13199773 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1696.5 secs total energy = -1348.58090353 Ry Harris-Foulkes estimate = -1348.58139864 Ry estimated scf accuracy < 0.01135207 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1722.8 secs total energy = -1348.57968402 Ry Harris-Foulkes estimate = -1348.58274464 Ry estimated scf accuracy < 0.10796583 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.4 total cpu time spent up to now is 1749.8 secs total energy = -1348.57875445 Ry Harris-Foulkes estimate = -1348.58370260 Ry estimated scf accuracy < 0.22796462 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1776.4 secs total energy = -1348.58007439 Ry Harris-Foulkes estimate = -1348.58231501 Ry estimated scf accuracy < 0.09846455 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1802.7 secs total energy = -1348.57999093 Ry Harris-Foulkes estimate = -1348.58221987 Ry estimated scf accuracy < 0.03408256 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 5.1 total cpu time spent up to now is 1831.1 secs total energy = -1348.57324026 Ry Harris-Foulkes estimate = -1348.58907374 Ry estimated scf accuracy < 0.69242256 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-09, avg # of iterations = 5.0 total cpu time spent up to now is 1859.2 secs total energy = -1348.57709123 Ry Harris-Foulkes estimate = -1348.58531229 Ry estimated scf accuracy < 0.36377515 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl4CuTe3.save init_run : 6.15s CPU 6.30s WALL ( 1 calls) electrons : 1838.63s CPU 1849.85s WALL ( 1 calls) Called by init_run: wfcinit : 5.53s CPU 5.59s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 1590.92s CPU 1600.70s WALL ( 101 calls) sum_band : 220.66s CPU 222.03s WALL ( 101 calls) v_of_rho : 1.46s CPU 1.48s WALL ( 101 calls) v_h : 0.12s CPU 0.13s WALL ( 101 calls) v_xc : 1.34s CPU 1.35s WALL ( 101 calls) newd : 23.15s CPU 23.18s WALL ( 101 calls) mix_rho : 1.33s CPU 1.33s WALL ( 101 calls) Called by c_bands: init_us_2 : 2.11s CPU 2.34s WALL ( 2030 calls) cegterg : 1548.04s CPU 1557.45s WALL ( 1010 calls) Called by sum_band: sum_band:bec : 21.33s CPU 21.24s WALL ( 1010 calls) addusdens : 11.98s CPU 11.97s WALL ( 101 calls) Called by *egterg: h_psi : 1033.76s CPU 1042.52s WALL ( 4002 calls) s_psi : 127.18s CPU 127.26s WALL ( 4002 calls) g_psi : 1.23s CPU 1.14s WALL ( 2982 calls) cdiaghg : 229.56s CPU 230.17s WALL ( 3982 calls) cegterg:over : 61.74s CPU 61.77s WALL ( 2982 calls) cegterg:upda : 42.70s CPU 42.74s WALL ( 2982 calls) cegterg:last : 19.51s CPU 19.49s WALL ( 1053 calls) cdiaghg:chol : 12.08s CPU 12.25s WALL ( 3982 calls) cdiaghg:inve : 9.80s CPU 9.74s WALL ( 3982 calls) cdiaghg:para : 19.05s CPU 19.09s WALL ( 7964 calls) Called by h_psi: h_psi:vloc : 857.97s CPU 866.71s WALL ( 4002 calls) h_psi:vnl : 174.00s CPU 173.96s WALL ( 4002 calls) add_vuspsi : 93.42s CPU 93.21s WALL ( 4002 calls) General routines calbec : 109.20s CPU 109.45s WALL ( 5012 calls) fft : 3.56s CPU 3.63s WALL ( 3133 calls) ffts : 0.72s CPU 0.73s WALL ( 808 calls) fftw : 958.07s CPU 968.37s WALL ( 2564488 calls) interpolate : 1.73s CPU 1.74s WALL ( 808 calls) davcio : 0.00s CPU 0.04s WALL ( 28 calls) Parallel routines fft_scatter : 441.36s CPU 445.20s WALL ( 2568429 calls) PWSCF : 30m47.61s CPU 30m59.62s WALL This run was terminated on: 17:20:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=