Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:12 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 36 processors 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 1731 1731 261 Max 42 42 12 1736 1736 268 Sum 1495 1495 423 62401 62401 9531 bravais-lattice index = 14 lattice parameter (alat) = 7.1286 a.u. unit-cell volume = 1306.4942 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.128613 celldm(2)= 1.840628 celldm(3)= 1.959415 celldm(4)= 0.000000 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 1.840628 0.000000 ) a(3) = ( 0.000000 0.000000 1.959415 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.543293 -0.000000 ) b(3) = ( 0.000000 0.000000 0.510356 ) 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) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9203139 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9797073 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9203139 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9797073 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9203139 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9797073 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9203139 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9797073 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1701188), wk = 0.0370370 k( 3) = ( 0.0000000 0.1810976 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1810976 0.1701188), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1701188), wk = 0.0740741 k( 7) = ( 0.1666667 0.1810976 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1810976 0.1701188), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1701188), wk = 0.0740741 k( 11) = ( 0.3333333 0.1810976 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1810976 0.1701188), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1701188), wk = 0.0370370 k( 15) = ( -0.5000000 0.1810976 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1810976 0.1701188), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 62401 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 460, 48) NL pseudopotentials 0.70 Mb ( 230, 200) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1733) G-vector shells 0.01 Mb ( 887) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 460, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.29 Mb ( 200, 2, 48) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 39.99047, renormalised to 40.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 2.6 total cpu time spent up to now is 6.8 secs total energy = -153.78512522 Ry Harris-Foulkes estimate = -153.94409617 Ry estimated scf accuracy < 0.23228537 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 4.1 total cpu time spent up to now is 9.8 secs total energy = -153.82910620 Ry Harris-Foulkes estimate = -153.96070561 Ry estimated scf accuracy < 0.26955964 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 2.2 total cpu time spent up to now is 12.0 secs total energy = -153.88002581 Ry Harris-Foulkes estimate = -153.88248847 Ry estimated scf accuracy < 0.00445237 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 6.8 total cpu time spent up to now is 16.1 secs total energy = -153.88690442 Ry Harris-Foulkes estimate = -153.89030839 Ry estimated scf accuracy < 0.00957669 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.6 total cpu time spent up to now is 18.1 secs total energy = -153.88627525 Ry Harris-Foulkes estimate = -153.88751671 Ry estimated scf accuracy < 0.00231419 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 5.2 total cpu time spent up to now is 21.3 secs total energy = -153.88713834 Ry Harris-Foulkes estimate = -153.88725975 Ry estimated scf accuracy < 0.00023569 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 3.4 total cpu time spent up to now is 23.8 secs total energy = -153.88720308 Ry Harris-Foulkes estimate = -153.88720523 Ry estimated scf accuracy < 0.00000392 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-09, avg # of iterations = 7.5 total cpu time spent up to now is 27.9 secs total energy = -153.88721314 Ry Harris-Foulkes estimate = -153.88721663 Ry estimated scf accuracy < 0.00000946 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-09, avg # of iterations = 3.1 total cpu time spent up to now is 29.9 secs total energy = -153.88721251 Ry Harris-Foulkes estimate = -153.88721369 Ry estimated scf accuracy < 0.00000246 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 4.1 total cpu time spent up to now is 32.7 secs total energy = -153.88721345 Ry Harris-Foulkes estimate = -153.88721347 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 5.4 total cpu time spent up to now is 35.8 secs total energy = -153.88721348 Ry Harris-Foulkes estimate = -153.88721350 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-11, avg # of iterations = 2.8 total cpu time spent up to now is 37.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7775 PWs) bands (ev): -3.9487 -3.9487 -2.7180 -2.7180 -2.6741 -2.6741 -2.4987 -2.4987 2.9777 2.9777 3.1064 3.1064 4.3471 4.3471 4.9035 4.9035 4.9328 4.9328 6.3540 6.3540 6.3673 6.3673 6.7437 6.7437 7.1612 7.1612 7.4917 7.4917 7.6544 7.6544 7.7845 7.7845 7.8972 7.8972 8.6097 8.6097 8.8763 8.8763 9.4270 9.4270 9.7690 9.7690 9.8536 9.8536 10.2430 10.2430 10.5580 10.5580 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 0.8890 0.8890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1701 ( 7762 PWs) bands (ev): -3.7221 -3.7221 -3.1733 -3.1733 -2.5326 -2.5326 -2.5022 -2.5022 3.2483 3.2483 3.5752 3.5752 3.8725 3.8725 4.7964 4.7964 5.3789 5.3789 6.0415 6.0415 6.4071 6.4071 6.6076 6.6076 6.9635 6.9635 7.1185 7.1185 7.2537 7.2537 8.0094 8.0094 8.0579 8.0579 8.4346 8.4346 8.8756 8.8756 9.9360 9.9360 10.0161 10.0161 10.0544 10.0544 10.0856 10.0856 10.1664 10.1664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1811-0.0000 ( 7788 PWs) bands (ev): -3.7001 -3.7001 -3.1024 -3.1024 -2.6453 -2.6453 -2.5063 -2.5063 3.0159 3.0159 3.8879 3.8879 4.3149 4.3149 4.7620 4.7620 5.3157 5.3157 6.0696 6.0696 6.3386 6.3386 6.5593 6.5593 6.6949 6.6949 6.9050 6.9050 7.6066 7.6066 7.8167 7.8167 7.8717 7.8717 8.1030 8.1030 8.7941 8.7941 9.2531 9.2531 9.4673 9.4673 9.9430 9.9430 10.2314 10.2314 10.3286 10.3286 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 0.2933 0.2933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1811 0.1701 ( 7766 PWs) bands (ev): -3.5104 -3.5104 -3.1416 -3.1416 -2.7727 -2.7727 -2.6203 -2.6203 3.5811 3.5811 3.9621 3.9621 4.0463 4.0463 4.8827 4.8827 5.1417 5.1417 5.7113 5.7113 6.1271 6.1271 6.6153 6.6153 6.8360 6.8360 6.8906 6.8906 7.3484 7.3484 7.8061 7.8061 8.0586 8.0586 8.3165 8.3165 8.9382 8.9382 9.3291 9.3291 9.6967 9.6967 9.9877 9.9877 10.1794 10.1794 10.3215 10.3215 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 7800 PWs) bands (ev): -3.7144 -3.7144 -2.6343 -2.6343 -2.5871 -2.5871 -2.3714 -2.3714 3.2446 3.2446 3.3430 3.3430 4.3647 4.3647 4.9749 4.9749 5.1009 5.1009 5.6829 5.6829 5.9541 5.9541 6.0635 6.0635 6.4285 6.4285 6.6173 6.6173 7.1492 7.1492 7.4677 7.4677 8.1742 8.1742 8.7360 8.7360 9.0740 9.0740 9.4141 9.4141 9.5954 9.5954 9.9729 9.9729 10.1589 10.1589 10.4243 10.4243 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 0.9541 0.9541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1701 ( 7800 PWs) bands (ev): -3.5105 -3.5105 -3.0264 -3.0264 -2.4482 -2.4482 -2.3902 -2.3902 3.5004 3.5004 3.7593 3.7593 4.0310 4.0310 4.7798 4.7798 5.3649 5.3649 5.5756 5.5756 5.8135 5.8135 6.0149 6.0149 6.3509 6.3509 6.6825 6.6825 6.8589 6.8589 7.2171 7.2171 8.6841 8.6841 8.8133 8.8133 9.0048 9.0048 9.3483 9.3483 9.5232 9.5232 10.0579 10.0579 10.3770 10.3770 10.4371 10.4371 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 0.9996 0.9996 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1811-0.0000 ( 7800 PWs) bands (ev): -3.4839 -3.4839 -2.9412 -2.9412 -2.5637 -2.5637 -2.4198 -2.4198 3.3245 3.3245 4.1301 4.1301 4.2926 4.2926 4.8032 4.8032 5.3910 5.3910 5.5918 5.5918 5.7679 5.7679 5.8883 5.8883 6.2689 6.2689 6.4603 6.4603 6.7062 6.7062 7.1862 7.1862 8.0332 8.0332 8.6131 8.6131 9.1155 9.1155 9.3304 9.3304 9.6626 9.6626 9.8782 9.8782 10.4141 10.4141 10.5307 10.5307 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1811 0.1701 ( 7800 PWs) bands (ev): -3.3164 -3.3164 -2.9930 -2.9930 -2.6455 -2.6455 -2.5150 -2.5150 3.7796 3.7796 4.0796 4.0796 4.1276 4.1276 4.8153 4.8153 5.0640 5.0640 5.4599 5.4599 5.9274 5.9274 6.0310 6.0310 6.3306 6.3306 6.5037 6.5037 6.6358 6.6358 7.1212 7.1212 8.6708 8.6708 8.7200 8.7200 8.8125 8.8125 9.1296 9.1296 9.4743 9.4743 9.8158 9.8158 10.2572 10.2572 10.4930 10.4931 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 0.1989 0.1989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7828 PWs) bands (ev): -3.0948 -3.0948 -2.4456 -2.4456 -2.4053 -2.4053 -2.1776 -2.1776 3.6721 3.6721 3.7754 3.7754 4.2043 4.2043 4.6479 4.6479 4.7537 4.7537 4.9130 4.9130 5.1545 5.1545 5.6361 5.6361 5.7929 5.7929 6.1767 6.1767 6.2499 6.2499 6.6223 6.6223 8.4574 8.4574 8.5844 8.5844 9.1754 9.1754 9.1936 9.1936 9.7555 9.7555 9.8076 9.8076 10.2305 10.2305 10.6482 10.6483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1701 ( 7804 PWs) bands (ev): -2.9619 -2.9619 -2.6674 -2.6674 -2.2995 -2.2995 -2.2146 -2.2146 3.9103 3.9103 4.0576 4.0576 4.0868 4.0868 4.2597 4.2597 4.6562 4.6562 5.0431 5.0431 5.3670 5.3670 5.4404 5.4404 5.7298 5.7298 5.9137 5.9137 6.4368 6.4368 6.6202 6.6202 8.5620 8.5620 8.5785 8.5785 8.8794 8.8794 8.9565 8.9565 9.7743 9.7743 10.1406 10.1406 10.5132 10.5132 10.9222 10.9222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1811-0.0000 ( 7792 PWs) bands (ev): -2.9364 -2.9364 -2.5941 -2.5941 -2.3840 -2.3840 -2.2484 -2.2484 3.5786 3.5786 3.9831 3.9831 4.1615 4.1615 4.4282 4.4282 4.6303 4.6303 4.9147 4.9147 5.5324 5.5324 5.6177 5.6177 5.7618 5.7618 6.2373 6.2373 6.3636 6.3636 6.7497 6.7497 8.1553 8.1553 8.4396 8.4396 8.9031 8.9031 9.1088 9.1088 9.8730 9.8730 10.3315 10.3315 10.5066 10.5066 10.7413 10.7413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1811 0.1701 ( 7814 PWs) bands (ev): -2.8311 -2.8311 -2.6375 -2.6375 -2.3980 -2.3980 -2.3072 -2.3072 3.6738 3.6738 3.8518 3.8518 4.0100 4.0100 4.2208 4.2208 4.9474 4.9474 5.2350 5.2350 5.4748 5.4748 5.6755 5.6755 5.8432 5.8432 6.0152 6.0152 6.4165 6.4165 6.6270 6.6270 8.3981 8.3981 8.5934 8.5934 8.7512 8.7512 8.8812 8.8812 9.9284 9.9284 10.1319 10.1319 10.7246 10.7246 10.8055 10.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7816 PWs) bands (ev): -2.4082 -2.4082 -2.4082 -2.4082 -2.3238 -2.3238 -2.3238 -2.3238 3.7059 3.7059 3.7059 3.7059 3.9661 3.9661 3.9661 3.9661 4.7447 4.7447 4.7447 4.7447 5.5266 5.5266 5.5266 5.5266 5.8375 5.8375 5.8375 5.8375 6.1541 6.1541 6.1541 6.1541 8.5743 8.5743 8.5743 8.5743 8.8235 8.8235 8.8235 8.8235 9.6699 9.6699 9.6699 9.6699 10.2297 10.2297 10.2297 10.2297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1701 ( 7814 PWs) bands (ev): -2.3850 -2.3850 -2.3850 -2.3850 -2.3420 -2.3420 -2.3420 -2.3420 3.7171 3.7171 3.7171 3.7171 3.9149 3.9149 3.9149 3.9149 5.0627 5.0627 5.0627 5.0627 5.3201 5.3201 5.3201 5.3201 5.7140 5.7140 5.7140 5.7140 6.0513 6.0513 6.0513 6.0513 8.4786 8.4786 8.4786 8.4786 8.6760 8.6760 8.6760 8.6760 10.2827 10.2827 10.2827 10.2827 10.6989 10.6989 10.6989 10.6989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1811 0.0000 ( 7808 PWs) bands (ev): -2.4661 -2.4661 -2.4657 -2.4657 -2.2505 -2.2505 -2.2502 -2.2502 3.1470 3.1470 3.1594 3.1594 4.1515 4.1515 4.1906 4.1906 5.0399 5.0399 5.1759 5.1759 5.3618 5.3618 5.4060 5.4060 6.0621 6.0621 6.1453 6.1453 6.2445 6.2445 6.5129 6.5129 8.0951 8.0951 8.1148 8.1148 8.7391 8.7391 8.7706 8.7706 10.3185 10.3185 10.3460 10.3461 10.4247 10.4247 10.4363 10.4363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1811 0.1701 ( 7818 PWs) bands (ev): -2.4115 -2.4115 -2.4111 -2.4111 -2.3035 -2.3035 -2.3033 -2.3033 3.3230 3.3230 3.3291 3.3291 3.8068 3.8068 3.8136 3.8136 5.2460 5.2460 5.2942 5.2942 5.4999 5.4999 5.5442 5.5442 6.0205 6.0205 6.0259 6.0259 6.1815 6.1815 6.2784 6.2784 8.3582 8.3582 8.3598 8.3598 8.7078 8.7078 8.7151 8.7151 10.5651 10.5651 10.5806 10.5807 10.6529 10.6529 10.6834 10.6835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4553 ev ! total energy = -153.88721348 Ry Harris-Foulkes estimate = -153.88721349 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 42.31744672 Ry hartree contribution = 3.48988682 Ry xc contribution = -92.94049157 Ry ewald contribution = -106.75382926 Ry smearing contrib. (-TS) = -0.00022620 Ry convergence has been achieved in 12 iterations Writing output data file ZrTe.save init_run : 1.36s CPU 1.42s WALL ( 1 calls) electrons : 34.88s CPU 35.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.22s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.00s CPU 30.37s WALL ( 13 calls) sum_band : 4.10s CPU 4.13s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.04s WALL ( 13 calls) newd : 0.74s CPU 0.76s WALL ( 13 calls) mix_rho : 0.03s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 432 calls) cegterg : 27.76s CPU 28.07s WALL ( 208 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.89s WALL ( 208 calls) addusdens : 0.33s CPU 0.33s WALL ( 13 calls) Called by *egterg: h_psi : 18.06s CPU 18.32s WALL ( 1063 calls) s_psi : 1.41s CPU 1.39s WALL ( 1063 calls) g_psi : 0.08s CPU 0.06s WALL ( 839 calls) cdiaghg : 5.76s CPU 5.78s WALL ( 1031 calls) cegterg:over : 1.14s CPU 1.15s WALL ( 839 calls) cegterg:upda : 1.06s CPU 1.10s WALL ( 839 calls) cegterg:last : 0.38s CPU 0.39s WALL ( 240 calls) cdiaghg:chol : 0.40s CPU 0.34s WALL ( 1031 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 1031 calls) cdiaghg:para : 0.31s CPU 0.34s WALL ( 2062 calls) Called by h_psi: h_psi:vloc : 14.55s CPU 14.83s WALL ( 1063 calls) h_psi:vnl : 3.42s CPU 3.41s WALL ( 1063 calls) add_vuspsi : 1.68s CPU 1.72s WALL ( 1063 calls) General routines calbec : 2.21s CPU 2.15s WALL ( 1271 calls) fft : 0.06s CPU 0.06s WALL ( 249 calls) fftw : 15.83s CPU 16.12s WALL ( 153156 calls) Parallel routines fft_scatter : 5.73s CPU 5.99s WALL ( 153405 calls) PWSCF : 38.22s CPU 40.37s WALL This run was terminated on: 21:17:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=