Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:29:50 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 18 18 5 1077 1077 156 Max 19 19 6 1087 1087 163 Sum 1335 1335 371 77857 77857 11491 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 1629.0520 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 7.426623 celldm(2)= 1.516539 celldm(3)= 2.646310 celldm(4)= 0.133986 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 1.516539 0.000000 ) a(3) = ( 0.000000 0.354569 2.622449 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.659396 -0.089154 ) b(3) = ( 0.000000 0.000000 0.381323 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 [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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1271076), wk = 0.0444444 k( 3) = ( 0.0000000 0.2197987 -0.0297179), wk = 0.0444444 k( 4) = ( 0.0000000 0.2197987 0.0973897), wk = 0.0444444 k( 5) = ( 0.0000000 0.2197987 -0.1568256), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.1271076), wk = 0.0888889 k( 8) = ( 0.2000000 0.2197987 -0.0297179), wk = 0.0888889 k( 9) = ( 0.2000000 0.2197987 0.0973897), wk = 0.0888889 k( 10) = ( 0.2000000 0.2197987 -0.1568256), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.1271076), wk = 0.0888889 k( 13) = ( 0.4000000 0.2197987 -0.0297179), wk = 0.0888889 k( 14) = ( 0.4000000 0.2197987 0.0973897), wk = 0.0888889 k( 15) = ( 0.4000000 0.2197987 -0.1568256), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 77857 G-vectors FFT dimensions: ( 36, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 282, 52) NL pseudopotentials 0.51 Mb ( 141, 236) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1086) G-vector shells 0.01 Mb ( 997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 282, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.37 Mb ( 236, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 43.99437, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.2 secs total energy = -190.98514298 Ry Harris-Foulkes estimate = -191.22243782 Ry estimated scf accuracy < 0.32002430 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 5.0 total cpu time spent up to now is 12.7 secs total energy = -190.47814773 Ry Harris-Foulkes estimate = -191.89883030 Ry estimated scf accuracy < 6.82151396 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 5.7 total cpu time spent up to now is 17.5 secs total energy = -191.15509540 Ry Harris-Foulkes estimate = -191.19182188 Ry estimated scf accuracy < 0.10201304 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.9 total cpu time spent up to now is 20.4 secs total energy = -191.17097902 Ry Harris-Foulkes estimate = -191.17744085 Ry estimated scf accuracy < 0.02414543 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-05, avg # of iterations = 2.7 total cpu time spent up to now is 23.1 secs total energy = -191.17402199 Ry Harris-Foulkes estimate = -191.17462122 Ry estimated scf accuracy < 0.00280706 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-06, avg # of iterations = 6.2 total cpu time spent up to now is 27.8 secs total energy = -191.17502231 Ry Harris-Foulkes estimate = -191.17513110 Ry estimated scf accuracy < 0.00039581 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-07, avg # of iterations = 2.8 total cpu time spent up to now is 30.7 secs total energy = -191.17507495 Ry Harris-Foulkes estimate = -191.17508794 Ry estimated scf accuracy < 0.00004632 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 5.1 total cpu time spent up to now is 34.7 secs total energy = -191.17508626 Ry Harris-Foulkes estimate = -191.17509750 Ry estimated scf accuracy < 0.00003465 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 2.2 total cpu time spent up to now is 37.3 secs total energy = -191.17508939 Ry Harris-Foulkes estimate = -191.17509031 Ry estimated scf accuracy < 0.00000395 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-09, avg # of iterations = 5.2 total cpu time spent up to now is 41.5 secs total energy = -191.17509096 Ry Harris-Foulkes estimate = -191.17509188 Ry estimated scf accuracy < 0.00000297 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 2.4 total cpu time spent up to now is 44.2 secs total energy = -191.17509133 Ry Harris-Foulkes estimate = -191.17509134 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 9.1 total cpu time spent up to now is 50.1 secs total energy = -191.17509141 Ry Harris-Foulkes estimate = -191.17509142 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 1.1 total cpu time spent up to now is 52.5 secs total energy = -191.17509140 Ry Harris-Foulkes estimate = -191.17509141 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 3.7 total cpu time spent up to now is 55.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9733 PWs) bands (ev): -6.3404 -6.3404 -5.9119 -5.9119 -4.8413 -4.8413 -3.6834 -3.6834 -3.2504 -3.2504 -2.7314 -2.7314 0.9595 0.9595 0.9607 0.9607 2.2202 2.2202 2.3079 2.3079 2.5661 2.5661 3.8546 3.8546 4.1890 4.1890 4.3836 4.3836 5.1677 5.1677 5.2379 5.2379 5.5940 5.5940 5.9032 5.9032 6.2249 6.2249 6.4162 6.4162 6.9321 6.9321 7.1275 7.1275 7.1477 7.1477 7.6529 7.6529 8.3076 8.3076 8.5161 8.5161 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 0.9635 0.9635 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 0.1271 ( 9737 PWs) bands (ev): -6.2732 -6.2732 -6.0223 -6.0223 -4.7794 -4.7794 -3.7302 -3.7302 -3.1051 -3.1051 -2.8472 -2.8472 0.8452 0.8452 1.0942 1.0942 1.6858 1.6858 2.3549 2.3549 3.4472 3.4472 3.9213 3.9213 4.1694 4.1694 4.3875 4.3875 4.7898 4.7898 5.1648 5.1648 5.2902 5.2902 6.0884 6.0884 6.3133 6.3133 6.4961 6.4961 6.6586 6.6586 6.9277 6.9277 7.3928 7.3928 7.5004 7.5004 8.2895 8.2895 8.5254 8.5254 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 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2198-0.0297 ( 9750 PWs) bands (ev): -5.9549 -5.9549 -5.6250 -5.6250 -4.7250 -4.7250 -4.3845 -4.3845 -3.8633 -3.8633 -3.5177 -3.5177 2.1021 2.1021 2.4002 2.4002 2.7603 2.7603 3.0718 3.0718 3.2858 3.2858 3.7843 3.7843 4.2841 4.2841 4.3916 4.3916 4.4826 4.4826 5.0407 5.0407 5.1844 5.1844 5.7353 5.7353 6.0096 6.0096 6.4419 6.4419 6.6504 6.6504 6.8658 6.8658 7.1205 7.1205 7.3245 7.3245 7.4663 7.4663 7.6667 7.6667 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2198 0.0974 ( 9748 PWs) bands (ev): -5.9344 -5.9344 -5.6495 -5.6495 -4.7511 -4.7511 -4.3131 -4.3131 -3.9926 -3.9926 -3.4071 -3.4071 1.7613 1.7613 2.4548 2.4548 2.7182 2.7182 3.1997 3.1997 3.5421 3.5421 3.6745 3.6745 4.3203 4.3203 4.5213 4.5213 4.8491 4.8491 5.1109 5.1109 5.2655 5.2655 5.6949 5.6949 5.9010 5.9010 6.0036 6.0036 6.5664 6.5664 6.6914 6.6914 7.0169 7.0169 7.1645 7.1645 7.4308 7.4308 7.5912 7.5912 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 0.0491 0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2198-0.1568 ( 9744 PWs) bands (ev): -5.8742 -5.8742 -5.7321 -5.7321 -4.7716 -4.7716 -4.2535 -4.2535 -3.9215 -3.9215 -3.5026 -3.5026 1.7012 1.7012 2.6111 2.6111 2.6938 2.6938 3.1328 3.1328 3.5169 3.5169 4.1346 4.1346 4.2999 4.2999 4.3556 4.3556 4.5152 4.5152 4.9923 4.9923 5.2121 5.2121 5.6431 5.6431 5.8167 5.8167 6.3565 6.3565 6.7036 6.7036 6.7724 6.7724 6.9772 6.9772 7.0805 7.0805 7.3187 7.3187 7.7144 7.7144 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 0.4895 0.4895 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 9721 PWs) bands (ev): -6.1354 -6.1354 -5.7860 -5.7860 -4.6549 -4.6549 -3.5879 -3.5879 -3.0863 -3.0863 -2.6866 -2.6866 1.0563 1.0563 1.1324 1.1324 2.3377 2.3377 2.4848 2.4848 2.5663 2.5663 3.3949 3.3949 3.7063 3.7063 3.9845 3.9845 4.1874 4.1874 4.6633 4.6633 5.1044 5.1044 5.4936 5.4936 5.9097 5.9097 6.0843 6.0843 6.2584 6.2584 6.4365 6.4365 7.4363 7.4363 7.6573 7.6573 8.3061 8.3061 8.5852 8.5852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1271 ( 9742 PWs) bands (ev): -6.0879 -6.0879 -5.8579 -5.8579 -4.6200 -4.6200 -3.6158 -3.6158 -2.9868 -2.9868 -2.7678 -2.7678 1.0243 1.0243 1.1910 1.1910 1.9376 1.9376 2.5611 2.5611 2.9871 2.9871 3.3951 3.3951 3.7762 3.7762 3.9133 3.9133 4.1013 4.1013 4.8174 4.8174 5.0978 5.0978 5.3668 5.3668 5.5921 5.5921 5.9238 5.9238 6.4877 6.4877 6.6802 6.6802 7.3419 7.3419 7.9714 7.9714 8.2337 8.2337 8.4737 8.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2198-0.0297 ( 9724 PWs) bands (ev): -5.7615 -5.7615 -5.4941 -5.4941 -4.5323 -4.5323 -4.2052 -4.2052 -3.7355 -3.7355 -3.4703 -3.4703 2.2058 2.2058 2.5206 2.5206 2.9133 2.9133 3.0437 3.0437 3.2274 3.2274 3.4394 3.4394 3.6390 3.6390 3.9501 3.9501 4.0853 4.0853 4.5658 4.5658 4.7249 4.7249 5.1392 5.1392 5.6406 5.6406 5.7929 5.7929 6.0874 6.0874 6.2626 6.2626 7.1107 7.1107 7.4792 7.4792 7.6075 7.6075 7.8821 7.8821 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2198 0.0974 ( 9721 PWs) bands (ev): -5.7482 -5.7482 -5.5085 -5.5085 -4.5576 -4.5576 -4.1311 -4.1311 -3.8573 -3.8573 -3.3863 -3.3863 2.0818 2.0818 2.5811 2.5811 2.8658 2.8658 3.1279 3.1279 3.2478 3.2478 3.4350 3.4350 3.6862 3.6862 3.8287 3.8287 4.1096 4.1096 4.5506 4.5506 4.7713 4.7713 5.1945 5.1945 5.6146 5.6146 5.7975 5.7975 6.0443 6.0443 6.3563 6.3563 7.0556 7.0556 7.5209 7.5209 7.6804 7.6804 8.1276 8.1276 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2198-0.1568 ( 9727 PWs) bands (ev): -5.7086 -5.7086 -5.5607 -5.5607 -4.5727 -4.5727 -4.1031 -4.1031 -3.7888 -3.7888 -3.4582 -3.4582 2.0469 2.0469 2.6105 2.6105 2.8050 2.8050 3.1363 3.1363 3.2716 3.2716 3.5489 3.5489 3.6185 3.6185 3.9679 3.9679 4.1354 4.1354 4.4616 4.4616 4.8055 4.8055 5.1535 5.1535 5.4239 5.4239 5.7397 5.7397 6.1066 6.1066 6.4390 6.4390 7.1081 7.1081 7.3810 7.3810 7.8139 7.8139 7.9910 7.9910 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 9716 PWs) bands (ev): -5.7280 -5.7280 -5.5950 -5.5950 -4.1545 -4.1545 -3.6328 -3.6328 -2.7609 -2.7609 -2.6376 -2.6376 1.2791 1.2791 1.3830 1.3830 1.8063 1.8063 1.9759 1.9759 2.6788 2.6788 3.0385 3.0385 3.4146 3.4146 3.5724 3.5724 3.9609 3.9609 4.2127 4.2127 4.3907 4.3907 4.6483 4.6483 4.7802 4.7802 4.9885 4.9885 6.1894 6.1894 6.2639 6.2639 7.8852 7.8852 8.1318 8.1318 8.4124 8.4124 8.4953 8.4953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1271 ( 9723 PWs) bands (ev): -5.7192 -5.7192 -5.6047 -5.6047 -4.1548 -4.1548 -3.6332 -3.6332 -2.7530 -2.7530 -2.6442 -2.6442 1.2997 1.2997 1.3554 1.3554 1.9322 1.9322 1.9635 1.9635 2.5614 2.5614 2.9445 2.9445 3.4494 3.4494 3.6102 3.6102 3.9218 3.9218 4.1753 4.1753 4.3656 4.3656 4.5648 4.5648 4.8411 4.8411 5.3145 5.3145 5.9276 5.9276 6.3645 6.3645 7.9785 7.9785 8.2200 8.2200 8.3864 8.3864 8.4816 8.4816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2198-0.0297 ( 9714 PWs) bands (ev): -5.3887 -5.3887 -5.2871 -5.2871 -4.0534 -4.0534 -3.8030 -3.8030 -3.5991 -3.5991 -3.5185 -3.5185 1.8808 1.8808 2.2382 2.2382 2.3364 2.3364 2.5376 2.5376 3.0049 3.0049 3.1287 3.1287 3.3910 3.3910 3.5318 3.5318 4.0752 4.0752 4.1832 4.1832 4.3262 4.3262 4.6679 4.6679 4.9367 4.9367 5.3090 5.3090 5.8719 5.8719 6.0847 6.0847 7.3608 7.3608 7.6319 7.6319 7.9152 7.9152 8.3292 8.3292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2198 0.0974 ( 9704 PWs) bands (ev): -5.3872 -5.3872 -5.2884 -5.2884 -4.0612 -4.0612 -3.7699 -3.7699 -3.6447 -3.6447 -3.4986 -3.4986 1.8278 1.8278 2.0641 2.0641 2.5544 2.5544 2.6899 2.6899 3.0294 3.0294 3.1783 3.1783 3.4069 3.4069 3.5589 3.5589 3.7082 3.7082 3.9572 3.9572 4.5127 4.5127 4.7828 4.7828 5.0506 5.0506 5.3542 5.3542 5.7239 5.7239 6.0079 6.0079 7.3467 7.3467 7.6802 7.6802 7.8423 7.8423 8.3652 8.3652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2198-0.1568 ( 9712 PWs) bands (ev): -5.3810 -5.3810 -5.2949 -5.2949 -4.0660 -4.0660 -3.7815 -3.7815 -3.5929 -3.5929 -3.5339 -3.5339 1.8361 1.8361 2.1589 2.1589 2.5248 2.5248 2.6420 2.6420 3.0263 3.0263 3.1487 3.1487 3.3098 3.3098 3.5085 3.5085 3.6158 3.6158 4.1397 4.1397 4.5907 4.5907 4.8283 4.8283 5.0129 5.0129 5.4716 5.4716 5.6112 5.6112 5.9979 5.9979 7.4097 7.4097 7.6181 7.6181 7.9144 7.9144 8.4396 8.4396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9766 ev ! total energy = -191.17509140 Ry Harris-Foulkes estimate = -191.17509140 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 29.83920197 Ry hartree contribution = 7.93444047 Ry xc contribution = -112.60677182 Ry ewald contribution = -116.34186058 Ry smearing contrib. (-TS) = -0.00010144 Ry convergence has been achieved in 14 iterations Writing output data file ZrTe3.save init_run : 1.47s CPU 1.62s WALL ( 1 calls) electrons : 51.90s CPU 53.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.27s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 44.35s CPU 44.98s WALL ( 15 calls) sum_band : 6.42s CPU 6.54s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.04s CPU 0.05s WALL ( 15 calls) newd : 1.03s CPU 1.06s WALL ( 15 calls) mix_rho : 0.04s CPU 0.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 465 calls) cegterg : 42.42s CPU 42.92s WALL ( 225 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.44s WALL ( 225 calls) addusdens : 0.27s CPU 0.29s WALL ( 15 calls) Called by *egterg: h_psi : 28.14s CPU 28.66s WALL ( 1118 calls) s_psi : 1.50s CPU 1.58s WALL ( 1118 calls) g_psi : 0.04s CPU 0.04s WALL ( 878 calls) cdiaghg : 10.33s CPU 10.28s WALL ( 1088 calls) cegterg:over : 1.40s CPU 1.34s WALL ( 878 calls) cegterg:upda : 0.94s CPU 0.98s WALL ( 878 calls) cegterg:last : 0.42s CPU 0.41s WALL ( 256 calls) cdiaghg:chol : 0.42s CPU 0.46s WALL ( 1088 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 1088 calls) cdiaghg:para : 0.50s CPU 0.58s WALL ( 2176 calls) Called by h_psi: h_psi:vloc : 24.26s CPU 24.77s WALL ( 1118 calls) h_psi:vnl : 3.83s CPU 3.84s WALL ( 1118 calls) add_vuspsi : 1.98s CPU 2.00s WALL ( 1118 calls) General routines calbec : 2.41s CPU 2.40s WALL ( 1343 calls) fft : 0.12s CPU 0.10s WALL ( 287 calls) fftw : 27.16s CPU 27.89s WALL ( 167812 calls) Parallel routines fft_scatter : 17.34s CPU 17.69s WALL ( 168099 calls) PWSCF : 56.00s CPU 59.30s WALL This run was terminated on: 9:30:49 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=