Program PWSCF v.5.1.1 starts on 18Nov2015 at 6:40:39 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 61 17 1643 1263 191 Max 74 62 18 1645 1272 194 Sum 3505 2941 847 78885 60811 9227 bravais-lattice index = 14 lattice parameter (alat) = 14.6486 a.u. unit-cell volume = 1273.4233 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.648589 celldm(2)= 1.000000 celldm(3)= 0.467794 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.467794 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 2.137692 ) PseudoPot. # 1 for Zr read from file: /home/autes/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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops. (no inversion) found 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3053846), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6107692), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9161539), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3053846), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6107692), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9161539), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3053846), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6107692), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9161539), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3053846), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6107692), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9161539), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 78885 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 60811 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 318, 52) NL pseudopotentials 0.39 Mb ( 159, 162) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1645) G-vector shells 0.01 Mb ( 818) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 318, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.26 Mb ( 162, 2, 52) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 43.98604, renormalised to 44.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 48.2 secs per-process dynamical memory: 52.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 56.1 secs total energy = -151.58539910 Ry Harris-Foulkes estimate = -153.42774624 Ry estimated scf accuracy < 3.77546462 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 6.9 total cpu time spent up to now is 67.1 secs total energy = -151.49048573 Ry Harris-Foulkes estimate = -156.73655910 Ry estimated scf accuracy < 40.97843074 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 5.1 total cpu time spent up to now is 74.9 secs total energy = -152.94029746 Ry Harris-Foulkes estimate = -153.02962502 Ry estimated scf accuracy < 0.40389849 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 5.3 total cpu time spent up to now is 83.4 secs total energy = -152.99558501 Ry Harris-Foulkes estimate = -153.18968768 Ry estimated scf accuracy < 1.58908749 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 3.9 total cpu time spent up to now is 89.8 secs total energy = -153.11027794 Ry Harris-Foulkes estimate = -153.12165600 Ry estimated scf accuracy < 0.26796061 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 1.1 total cpu time spent up to now is 94.1 secs total energy = -153.05773850 Ry Harris-Foulkes estimate = -153.11957842 Ry estimated scf accuracy < 0.42468520 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 98.9 secs total energy = -153.10064556 Ry Harris-Foulkes estimate = -153.10918701 Ry estimated scf accuracy < 0.13839231 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 1.1 total cpu time spent up to now is 103.2 secs total energy = -153.10203707 Ry Harris-Foulkes estimate = -153.10432206 Ry estimated scf accuracy < 0.03237728 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 2.1 total cpu time spent up to now is 108.1 secs total energy = -153.10305800 Ry Harris-Foulkes estimate = -153.10367480 Ry estimated scf accuracy < 0.00288173 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.55E-06, avg # of iterations = 12.1 total cpu time spent up to now is 120.0 secs total energy = -153.10601886 Ry Harris-Foulkes estimate = -153.10616199 Ry estimated scf accuracy < 0.01540963 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.55E-06, avg # of iterations = 5.1 total cpu time spent up to now is 125.6 secs total energy = -153.10519705 Ry Harris-Foulkes estimate = -153.10604594 Ry estimated scf accuracy < 0.01287282 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs total energy = -153.10554137 Ry Harris-Foulkes estimate = -153.10551931 Ry estimated scf accuracy < 0.00068659 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.56E-06, avg # of iterations = 8.1 total cpu time spent up to now is 137.2 secs total energy = -153.10549157 Ry Harris-Foulkes estimate = -153.10562157 Ry estimated scf accuracy < 0.00147821 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 5.2 total cpu time spent up to now is 143.5 secs total energy = -153.10561609 Ry Harris-Foulkes estimate = -153.10562929 Ry estimated scf accuracy < 0.00039276 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 147.7 secs total energy = -153.10560891 Ry Harris-Foulkes estimate = -153.10562622 Ry estimated scf accuracy < 0.00021444 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 152.0 secs total energy = -153.10561370 Ry Harris-Foulkes estimate = -153.10561841 Ry estimated scf accuracy < 0.00003137 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.13E-08, avg # of iterations = 6.0 total cpu time spent up to now is 160.8 secs total energy = -153.10562665 Ry Harris-Foulkes estimate = -153.10563462 Ry estimated scf accuracy < 0.00013977 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.13E-08, avg # of iterations = 1.9 total cpu time spent up to now is 165.3 secs total energy = -153.10562980 Ry Harris-Foulkes estimate = -153.10562971 Ry estimated scf accuracy < 0.00002023 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 169.6 secs total energy = -153.10562878 Ry Harris-Foulkes estimate = -153.10563039 Ry estimated scf accuracy < 0.00003851 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 174.2 secs total energy = -153.10562799 Ry Harris-Foulkes estimate = -153.10563046 Ry estimated scf accuracy < 0.00005534 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 178.5 secs total energy = -153.10562768 Ry Harris-Foulkes estimate = -153.10562885 Ry estimated scf accuracy < 0.00002006 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 182.9 secs total energy = -153.10562784 Ry Harris-Foulkes estimate = -153.10562823 Ry estimated scf accuracy < 0.00000370 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-09, avg # of iterations = 4.9 total cpu time spent up to now is 190.6 secs total energy = -153.10562890 Ry Harris-Foulkes estimate = -153.10562979 Ry estimated scf accuracy < 0.00001369 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.41E-09, avg # of iterations = 1.3 total cpu time spent up to now is 195.0 secs total energy = -153.10562902 Ry Harris-Foulkes estimate = -153.10562916 Ry estimated scf accuracy < 0.00000213 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 1.7 total cpu time spent up to now is 199.5 secs total energy = -153.10562909 Ry Harris-Foulkes estimate = -153.10562911 Ry estimated scf accuracy < 0.00000062 Ry iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.3 total cpu time spent up to now is 206.2 secs total energy = -153.10562924 Ry Harris-Foulkes estimate = -153.10562926 Ry estimated scf accuracy < 0.00000021 Ry iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-10, avg # of iterations = 2.3 total cpu time spent up to now is 210.9 secs total energy = -153.10562924 Ry Harris-Foulkes estimate = -153.10562925 Ry estimated scf accuracy < 0.00000014 Ry iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 1.3 total cpu time spent up to now is 215.2 secs total energy = -153.10562924 Ry Harris-Foulkes estimate = -153.10562925 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-11, avg # of iterations = 4.6 total cpu time spent up to now is 223.0 secs total energy = -153.10562925 Ry Harris-Foulkes estimate = -153.10562926 Ry estimated scf accuracy < 0.00000001 Ry iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 2.3 total cpu time spent up to now is 227.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7647 PWs) bands (ev): -3.5685 -3.5685 -2.9747 -2.9747 3.6562 3.6562 3.9433 3.9433 4.9042 4.9042 5.2668 5.2668 5.4823 5.4823 6.8280 6.8280 7.1143 7.1143 7.4438 7.4438 7.4575 7.4575 7.9594 7.9594 7.9656 7.9656 8.0588 8.0588 8.0812 8.0812 8.5347 8.5347 8.5679 8.5679 9.4942 9.4942 9.5227 9.5227 10.3265 10.3265 10.3285 10.3286 10.5204 10.5204 10.7574 10.7574 10.8251 10.8251 10.8297 10.8297 10.9141 10.9165 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3054 ( 7623 PWs) bands (ev): -3.3951 -3.3951 -2.8912 -2.8912 3.8588 3.8588 4.1541 4.1669 4.8533 4.8533 5.2401 5.2491 5.7332 5.7332 6.2425 6.2425 6.3328 6.3328 7.6263 7.6263 7.6681 7.6729 7.6759 7.6759 8.0658 8.0780 8.0780 8.0834 8.3912 8.3912 8.5687 8.5687 8.5832 8.5968 9.2926 9.2926 9.2970 9.3285 10.0074 10.0489 10.0501 10.0501 10.3164 10.3164 10.3499 10.3499 10.3866 10.3979 10.5784 10.5785 11.0245 11.1345 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 0.0353 0.0017 0.0016 0.0016 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 0.6108 ( 7623 PWs) bands (ev): -2.9454 -2.9454 -2.6865 -2.6865 4.2777 4.2777 4.4102 4.4102 4.6341 4.6630 4.9840 4.9840 5.1925 5.1925 5.2241 5.2485 6.4861 6.4861 7.9549 7.9596 7.9596 7.9676 8.0195 8.0195 8.0333 8.0400 8.0400 8.0405 8.5231 8.5231 8.7138 8.7290 8.7290 8.7451 9.3006 9.3140 9.3140 9.3227 9.4611 9.5028 9.5141 9.5141 9.6056 9.6056 10.0345 10.0345 10.0658 10.0983 10.5309 10.5309 10.7605 10.7605 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 0.0050 0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9162 ( 7636 PWs) bands (ev): -2.5015 -2.5015 -2.4899 -2.4899 3.2943 3.2943 4.2206 4.2206 4.6230 4.6230 4.8077 4.8188 5.2450 5.2450 5.5854 5.5951 7.2775 7.2775 7.5623 7.5623 7.5633 7.5644 8.1378 8.1378 8.1483 8.1506 8.3290 8.3290 8.4579 8.4579 8.8637 8.8771 8.9028 8.9028 9.0854 9.0854 9.3844 9.3912 9.4436 9.4436 9.8176 9.8176 9.8609 9.8889 9.8984 9.8984 9.9124 9.9355 10.2017 10.2017 10.4771 10.4771 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 0.9994 0.9955 0.9910 0.9910 0.9752 0.8786 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7609 PWs) bands (ev): -3.4925 -3.4925 -3.0536 -3.0535 3.5949 3.6214 3.8214 3.8699 4.6391 4.6874 5.1318 5.1523 6.0517 6.0606 6.9472 6.9502 7.1950 7.1963 7.4544 7.4714 7.6414 7.6729 7.7813 7.7846 8.0139 8.0318 8.1512 8.1664 8.2129 8.2427 8.5090 8.5404 8.5475 8.5792 9.1498 9.1664 9.1830 9.2088 10.1118 10.1119 10.3558 10.3608 10.4649 10.4655 10.8566 10.8656 10.8768 10.8937 10.9029 10.9243 10.9258 10.9458 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3054 ( 7599 PWs) bands (ev): -3.3293 -3.3290 -2.9570 -2.9566 3.8067 3.8264 4.0101 4.0433 4.7078 4.7451 5.1076 5.1517 6.1682 6.1820 6.2857 6.3133 6.3829 6.4079 7.5515 7.5707 7.6987 7.7214 7.8757 7.8891 8.0441 8.0765 8.1614 8.1970 8.4046 8.4166 8.5585 8.5798 8.6935 8.7013 9.1124 9.1134 9.2708 9.2863 9.6964 9.7133 9.9640 9.9749 10.0686 10.0797 10.2672 10.3006 10.5099 10.5244 10.7069 10.7412 11.0980 11.1255 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 0.4696 0.2844 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6108 ( 7601 PWs) bands (ev): -2.9086 -2.9082 -2.7189 -2.7183 4.1429 4.2310 4.3206 4.4132 4.5489 4.6778 4.9310 4.9692 5.0477 5.1440 5.2974 5.4288 6.6864 6.6951 7.9257 7.9320 7.9875 8.0004 8.0737 8.0764 8.0873 8.0959 8.1564 8.1708 8.5826 8.5864 8.6297 8.6459 8.8129 8.8188 9.0753 9.0921 9.1194 9.1320 9.4712 9.4818 9.5975 9.6172 9.7303 9.7613 9.9200 9.9426 10.0452 10.0634 10.4913 10.5192 10.7779 10.7917 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 0.9576 0.8104 0.0023 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.9162 ( 7618 PWs) bands (ev): -2.5014 -2.5006 -2.4890 -2.4883 3.3828 3.3874 4.0654 4.1061 4.5768 4.6360 4.8571 4.8898 5.1678 5.1827 5.4989 5.5267 7.1632 7.1704 7.7859 7.7946 7.8436 7.8549 8.0856 8.0937 8.1383 8.1423 8.2764 8.2807 8.5126 8.5220 8.6730 8.6879 8.8610 8.8783 9.0792 9.0969 9.1347 9.1642 9.4076 9.4141 9.5846 9.6293 9.6671 9.7000 9.8770 9.8977 9.9374 9.9548 10.5008 10.5269 10.6014 10.6256 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 0.9981 0.9915 0.8623 0.6358 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7588 PWs) bands (ev): -3.3686 -3.3686 -3.1798 -3.1798 3.5139 3.5139 3.7074 3.7074 4.6970 4.6970 5.1837 5.1837 6.2372 6.2372 7.1461 7.1461 7.2758 7.2758 7.5177 7.5177 7.5656 7.5656 7.7034 7.7034 8.0833 8.0833 8.3985 8.3985 8.4449 8.4449 8.4771 8.4771 8.5612 8.5612 8.8808 8.8808 8.9875 8.9875 10.0333 10.0333 10.3818 10.3818 10.3895 10.3895 10.4741 10.4741 10.9817 10.9817 11.0051 11.0051 11.0746 11.0749 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 0.0054 0.0054 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 = 0.0000-0.5774 0.3054 ( 7602 PWs) bands (ev): -3.2231 -3.2217 -3.0637 -3.0619 3.7389 3.7526 3.8280 3.8655 4.7693 4.7764 5.1159 5.2081 6.2702 6.2959 6.3482 6.4428 6.4733 6.5087 7.4984 7.5228 7.7763 7.7893 7.9180 7.9666 8.1146 8.1169 8.2638 8.2662 8.4931 8.5046 8.5052 8.5178 8.7587 8.7779 9.0309 9.0499 9.1212 9.1370 9.6347 9.6415 9.8722 9.8823 10.0719 10.0840 10.2528 10.2651 10.5450 10.5581 10.6758 10.7016 11.1912 11.2116 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 0.9987 0.9972 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6108 ( 7576 PWs) bands (ev): -2.8514 -2.8490 -2.7730 -2.7703 4.0063 4.1495 4.2238 4.3487 4.5557 4.6003 4.9219 4.9872 5.1595 5.1822 5.3029 5.5164 6.8030 6.8183 7.8898 7.9237 7.9428 7.9750 8.1466 8.1658 8.2102 8.2275 8.3229 8.3342 8.4859 8.5001 8.6555 8.6564 8.7631 8.7827 8.9148 8.9307 9.1279 9.1503 9.2864 9.3010 9.5146 9.5154 9.8494 9.8651 9.9318 9.9376 10.4095 10.4488 10.4560 10.4708 10.9983 11.0022 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 0.9998 0.9992 0.9043 0.8606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.9162 ( 7598 PWs) bands (ev): -2.5007 -2.4992 -2.4887 -2.4873 3.5343 3.5677 3.8106 3.8942 4.5810 4.6833 4.9644 4.9873 5.0754 5.0983 5.3865 5.4155 7.0886 7.0989 7.9985 8.0111 8.1284 8.1465 8.1593 8.1601 8.2135 8.2241 8.2293 8.2314 8.4179 8.4256 8.6348 8.6369 8.7308 8.7543 8.8878 8.8947 9.0454 9.0765 9.2057 9.2102 9.4939 9.5254 9.7037 9.7109 9.8174 9.8215 10.0214 10.0367 10.7663 10.7764 11.2177 11.2212 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 0.0129 0.0042 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7618 PWs) bands (ev): -3.3709 -3.3709 -3.1771 -3.1771 3.3539 3.3539 4.0057 4.0057 4.4825 4.4825 5.3049 5.3049 6.1694 6.1694 7.1501 7.1501 7.3137 7.3137 7.5142 7.5142 7.5962 7.5962 7.6471 7.6471 8.1582 8.1582 8.3109 8.3109 8.3739 8.3739 8.5052 8.5052 8.5363 8.5363 8.9493 8.9493 9.0082 9.0082 10.1746 10.1746 10.3686 10.3686 10.4024 10.4024 10.5179 10.5180 10.6615 10.6615 10.8593 10.8595 10.9540 10.9541 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3054 ( 7618 PWs) bands (ev): -3.2249 -3.2242 -3.0608 -3.0599 3.5732 3.5797 4.1056 4.1576 4.5721 4.5843 5.2624 5.2906 6.2926 6.3139 6.3537 6.3712 6.4245 6.4727 7.5392 7.5613 7.7963 7.8130 7.8721 7.8834 8.1545 8.1750 8.2278 8.2318 8.4012 8.4105 8.5678 8.5849 8.6617 8.6708 9.1369 9.1534 9.3175 9.3515 9.5882 9.5978 9.9035 9.9124 9.9437 9.9457 9.9589 9.9616 10.7221 10.7320 10.9849 11.0113 11.0905 11.0992 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 0.9870 0.9752 0.7975 0.7733 0.5646 0.5147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6108 ( 7591 PWs) bands (ev): -2.8528 -2.8516 -2.7702 -2.7688 4.0490 4.0785 4.2005 4.3893 4.5017 4.5742 4.9602 5.0565 5.1571 5.2309 5.3487 5.4636 6.7648 6.7716 7.8755 7.8939 8.0146 8.0169 8.0360 8.0765 8.2428 8.2626 8.3015 8.3165 8.4461 8.4606 8.7768 8.7816 8.7905 8.7912 9.0060 9.0082 9.0870 9.0937 9.3865 9.3951 9.4729 9.4828 9.7047 9.7124 9.7895 9.8055 10.4176 10.4245 10.6525 10.6671 10.8842 10.8909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.9162 ( 7576 PWs) bands (ev): -2.4983 -2.4976 -2.4903 -2.4896 3.5392 3.5546 3.8423 3.8798 4.6174 4.6180 4.9150 4.9705 5.1296 5.1701 5.3689 5.3997 7.0760 7.0805 8.0040 8.0138 8.0510 8.0620 8.1397 8.1481 8.1941 8.1963 8.2142 8.2156 8.5363 8.5385 8.7683 8.7732 8.8372 8.8412 8.8756 8.8768 8.9932 8.9953 9.2102 9.2104 9.3960 9.4202 9.7328 9.7350 9.7764 9.7792 9.9666 9.9672 10.8999 10.9136 10.9833 10.9877 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 0.4236 0.4127 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9624 ev ! total energy = -153.10562925 Ry Harris-Foulkes estimate = -153.10562925 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 23.35870839 Ry hartree contribution = 21.28933822 Ry xc contribution = -77.34943931 Ry ewald contribution = -120.40341697 Ry smearing contrib. (-TS) = -0.00081958 Ry convergence has been achieved in 30 iterations Writing output data file Zr6FeTe2.save init_run : 8.32s CPU 19.42s WALL ( 1 calls) electrons : 177.21s CPU 179.70s WALL ( 1 calls) Called by init_run: wfcinit : 4.97s CPU 6.11s WALL ( 1 calls) potinit : 0.32s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 151.30s CPU 152.11s WALL ( 30 calls) sum_band : 21.70s CPU 21.98s WALL ( 30 calls) v_of_rho : 0.38s CPU 0.97s WALL ( 31 calls) v_h : 0.06s CPU 0.07s WALL ( 31 calls) v_xc : 0.32s CPU 0.66s WALL ( 31 calls) newd : 3.31s CPU 3.41s WALL ( 31 calls) mix_rho : 0.53s CPU 1.34s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.52s WALL ( 976 calls) cegterg : 145.54s CPU 146.13s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.49s WALL ( 480 calls) addusdens : 1.22s CPU 1.21s WALL ( 30 calls) Called by *egterg: h_psi : 91.67s CPU 93.37s WALL ( 2092 calls) s_psi : 5.29s CPU 5.32s WALL ( 2092 calls) g_psi : 0.19s CPU 0.20s WALL ( 1596 calls) cdiaghg : 28.60s CPU 28.32s WALL ( 2076 calls) cegterg:over : 9.63s CPU 9.19s WALL ( 1596 calls) cegterg:upda : 2.25s CPU 2.80s WALL ( 1596 calls) cegterg:last : 1.27s CPU 1.45s WALL ( 501 calls) Called by h_psi: h_psi:vloc : 74.73s CPU 75.52s WALL ( 2092 calls) h_psi:vnl : 16.76s CPU 17.58s WALL ( 2092 calls) add_vuspsi : 5.79s CPU 6.52s WALL ( 2092 calls) General routines calbec : 15.01s CPU 14.90s WALL ( 2572 calls) fft : 0.87s CPU 1.68s WALL ( 945 calls) ffts : 0.15s CPU 0.16s WALL ( 244 calls) fftw : 85.63s CPU 85.60s WALL ( 306684 calls) interpolate : 0.29s CPU 0.30s WALL ( 244 calls) Parallel routines fft_scatter : 52.57s CPU 52.91s WALL ( 307873 calls) PWSCF : 3m12.91s CPU 3m59.16s WALL This run was terminated on: 6:44:37 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=