Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 3:31 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 10 9 2 620 477 70 Max 11 10 3 639 500 89 Sum 787 653 199 45481 35105 5681 bravais-lattice index = 14 lattice parameter (alat) = 7.8424 a.u. unit-cell volume = 1435.9470 (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 = 32.0000 Ry charge density cutoff = 152.0000 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)= 7.842363 celldm(2)= 1.050602 celldm(3)= 2.833735 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 1.050602 0.000000 ) a(3) = ( 0.000000 0.000000 2.833735 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.951835 -0.000000 ) b(3) = ( 0.000000 0.000000 0.352891 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 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 ) ( 0.5253012 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4168675 ) 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 ) ( -0.5253012 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4168675 ) 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 ) ( -0.5253012 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4168675 ) 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 ) ( 0.5253012 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4168675 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1176304), wk = 0.0222222 k( 3) = ( 0.0000000 0.1903670 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1903670 0.1176304), wk = 0.0444444 k( 5) = ( 0.0000000 0.3807339 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3807339 0.1176304), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1176304), wk = 0.0444444 k( 9) = ( 0.1666667 0.1903670 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1903670 0.1176304), wk = 0.0888889 k( 11) = ( 0.1666667 0.3807339 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3807339 0.1176304), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1176304), wk = 0.0444444 k( 15) = ( 0.3333333 0.1903670 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1903670 0.1176304), wk = 0.0888889 k( 17) = ( 0.3333333 0.3807339 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3807339 0.1176304), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1176304), wk = 0.0222222 k( 21) = ( -0.5000000 0.1903670 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1903670 0.1176304), wk = 0.0444444 k( 23) = ( -0.5000000 0.3807339 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3807339 0.1176304), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 45481 G-vectors FFT dimensions: ( 32, 36, 90) Smooth grid: 35105 G-vectors FFT dimensions: ( 30, 30, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 134, 48) NL pseudopotentials 0.20 Mb ( 67, 192) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.00 Mb ( 631) G-vector shells 0.00 Mb ( 321) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 134, 192) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.28 Mb ( 192, 2, 48) Arrays for rho mixing 0.28 Mb ( 2304, 8) Initial potential from superposition of free atoms starting charge 39.99632, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 24.2 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 5.9 total cpu time spent up to now is 11.0 secs total energy = -161.34340527 Ry Harris-Foulkes estimate = -161.34824691 Ry estimated scf accuracy < 0.03600310 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13.3 secs total energy = -161.34480772 Ry Harris-Foulkes estimate = -161.34497980 Ry estimated scf accuracy < 0.00258311 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-06, avg # of iterations = 4.9 total cpu time spent up to now is 16.9 secs total energy = -161.34504519 Ry Harris-Foulkes estimate = -161.34518291 Ry estimated scf accuracy < 0.00023739 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-07, avg # of iterations = 4.1 total cpu time spent up to now is 20.9 secs total energy = -161.34512275 Ry Harris-Foulkes estimate = -161.34517374 Ry estimated scf accuracy < 0.00010526 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.1 total cpu time spent up to now is 23.8 secs total energy = -161.34514694 Ry Harris-Foulkes estimate = -161.34514737 Ry estimated scf accuracy < 0.00000126 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 27.4 secs total energy = -161.34514753 Ry Harris-Foulkes estimate = -161.34514754 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.3 total cpu time spent up to now is 31.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4401 PWs) bands (ev): -6.9810 -6.9810 -6.6266 -6.6266 -5.3916 -5.3916 -4.6723 -4.6723 -1.0425 -1.0425 -0.8369 -0.8369 0.7470 0.7470 1.4083 1.4083 1.6487 1.6487 2.6145 2.6145 2.7676 2.7676 3.0969 3.0969 3.2156 3.2156 3.3413 3.3413 3.9544 3.9544 4.6158 4.6158 5.0093 5.0093 5.2939 5.2939 6.0444 6.0444 6.3427 6.3427 6.5273 6.5273 8.2786 8.2786 8.3880 8.3880 8.5972 8.5972 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 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1176 ( 4368 PWs) bands (ev): -6.9118 -6.9118 -6.7409 -6.7409 -5.1935 -5.1935 -4.8409 -4.8409 -1.0118 -1.0118 -0.9173 -0.9173 1.0744 1.0744 1.3731 1.3731 1.7164 1.7164 2.2422 2.2422 2.7330 2.7330 2.9037 2.9037 3.3743 3.3743 3.4713 3.4713 4.1316 4.1316 4.3931 4.3931 4.8661 4.8661 4.8906 4.8906 6.3460 6.3460 6.4192 6.4192 7.3842 7.3842 8.0672 8.0672 8.0809 8.0809 8.6203 8.6203 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 0.9999 0.9999 0.9809 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1904-0.0000 ( 4375 PWs) bands (ev): -6.7439 -6.7439 -6.3987 -6.3987 -5.3067 -5.3067 -4.6977 -4.6977 -1.7507 -1.7507 -1.1587 -1.1587 0.0644 0.0644 0.6131 0.6131 1.4170 1.4170 2.8979 2.8979 3.1698 3.1698 3.4704 3.4704 3.7736 3.7736 3.8817 3.8817 4.1412 4.1412 4.7050 4.7050 5.2483 5.2483 5.5573 5.5573 5.9085 5.9085 6.3405 6.3405 6.5296 6.5296 7.9322 7.9322 8.4136 8.4137 8.5013 8.5013 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 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1904 0.1176 ( 4372 PWs) bands (ev): -6.6769 -6.6769 -6.5107 -6.5107 -5.1318 -5.1318 -4.8338 -4.8338 -1.6472 -1.6472 -1.3695 -1.3695 0.2437 0.2437 0.5222 0.5222 1.7909 1.7909 2.6963 2.6963 3.0106 3.0106 3.2015 3.2015 3.8076 3.8076 3.9225 3.9225 4.3003 4.3003 4.5671 4.5671 5.1317 5.1317 5.4105 5.4105 5.9345 5.9345 6.3101 6.3101 7.4879 7.4879 8.0643 8.0643 8.3113 8.3113 8.5246 8.5246 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 = 0.0000 0.3807-0.0000 ( 4369 PWs) bands (ev): -6.1023 -6.1023 -5.7840 -5.7840 -5.4156 -5.4156 -5.0605 -5.0605 -2.2534 -2.2534 -1.4843 -1.4843 -1.3540 -1.3540 -0.5643 -0.5643 2.0823 2.0823 3.2233 3.2233 3.6397 3.6397 3.8961 3.8961 4.3110 4.3110 4.5239 4.5239 4.6522 4.6522 4.7395 4.7395 5.2265 5.2265 5.6166 5.6166 5.9137 5.9137 6.4001 6.4001 6.9319 6.9319 7.3562 7.3562 7.8152 7.8153 7.8456 7.8456 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3807 0.1176 ( 4382 PWs) bands (ev): -6.0457 -6.0457 -5.8992 -5.8992 -5.2933 -5.2933 -5.1285 -5.1285 -2.1040 -2.1040 -1.7454 -1.7454 -1.1448 -1.1448 -0.7740 -0.7740 2.5448 2.5448 3.4144 3.4144 3.7072 3.7072 3.8008 3.8008 3.9547 3.9547 4.3893 4.3893 4.4634 4.4634 4.8271 4.8271 4.9807 4.9807 5.2235 5.2235 6.1207 6.1207 6.3140 6.3140 7.1024 7.1024 7.5053 7.5053 7.9259 7.9259 8.0975 8.0975 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 = 0.1667-0.0000-0.0000 ( 4392 PWs) bands (ev): -6.7711 -6.7711 -6.4245 -6.4245 -5.2195 -5.2195 -4.5619 -4.5619 -1.5675 -1.5675 -1.4368 -1.4368 0.3978 0.3978 0.6430 0.6430 1.3095 1.3095 2.7083 2.7083 3.0282 3.0282 3.2635 3.2635 3.3047 3.3047 3.5793 3.5793 4.4413 4.4413 4.7332 4.7332 5.0865 5.0865 5.5219 5.5219 5.9329 5.9329 6.1564 6.1564 6.6185 6.6185 8.6588 8.6588 8.8739 8.8740 9.0013 9.0016 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 = 0.1667-0.0000 0.1176 ( 4398 PWs) bands (ev): -6.7032 -6.7032 -6.5359 -6.5359 -5.0345 -5.0345 -4.7118 -4.7118 -1.5598 -1.5598 -1.4905 -1.4905 0.4836 0.4836 0.6354 0.6354 1.5982 1.5982 2.3718 2.3718 2.8474 2.8474 3.1510 3.1510 3.5556 3.5556 3.7367 3.7367 4.3271 4.3271 4.6862 4.6862 4.8807 4.8807 5.1441 5.1441 6.1140 6.1140 6.2996 6.2996 7.5071 7.5071 8.5516 8.5516 8.8680 8.8680 8.9217 8.9217 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 = 0.1667 0.1904-0.0000 ( 4398 PWs) bands (ev): -6.5400 -6.5400 -6.2037 -6.2037 -5.1446 -5.1446 -4.5901 -4.5901 -1.9502 -1.9502 -1.4316 -1.4316 -0.1318 -0.1318 0.2462 0.2462 1.4542 1.4542 1.9943 1.9943 2.2473 2.2473 3.2195 3.2195 3.6171 3.6171 4.3562 4.3562 4.6195 4.6195 4.7470 4.7470 5.4184 5.4184 5.6617 5.6617 5.8560 5.8560 6.0839 6.0839 6.7568 6.7568 7.8707 7.8707 8.0203 8.0203 8.3954 8.3954 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 = 0.1667 0.1904 0.1176 ( 4384 PWs) bands (ev): -6.4744 -6.4744 -6.3123 -6.3123 -4.9825 -4.9825 -4.7113 -4.7113 -1.8554 -1.8554 -1.6047 -1.6047 -0.0254 -0.0254 0.1594 0.1594 1.7753 1.7753 2.0560 2.0560 2.3347 2.3347 2.9044 2.9044 3.4653 3.4653 3.8195 3.8195 4.8194 4.8194 4.8713 4.8713 5.4369 5.4369 5.5694 5.5694 5.8952 5.8952 6.1324 6.1324 7.5554 7.5554 7.8680 7.8680 8.0812 8.0812 8.4972 8.4972 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 = 0.1667 0.3807-0.0000 ( 4364 PWs) bands (ev): -5.9195 -5.9195 -5.6133 -5.6133 -5.2633 -5.2633 -4.9307 -4.9307 -2.1907 -2.1907 -1.4176 -1.4176 -1.3336 -1.3336 -0.6108 -0.6108 2.0050 2.0050 2.2680 2.2680 2.4223 2.4223 2.9007 2.9007 3.1985 3.1985 3.6676 3.6676 4.6188 4.6188 4.9150 4.9150 5.2692 5.2692 5.4189 5.4189 5.7103 5.7103 5.9859 5.9859 7.1689 7.1689 7.6961 7.6961 8.2296 8.2296 8.4053 8.4057 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 = 0.1667 0.3807 0.1176 ( 4389 PWs) bands (ev): -5.8648 -5.8648 -5.7237 -5.7237 -5.1484 -5.1484 -4.9942 -4.9942 -2.0445 -2.0445 -1.6952 -1.6952 -1.1126 -1.1126 -0.7869 -0.7869 2.0983 2.0983 2.3005 2.3005 2.6839 2.6839 2.9325 2.9325 3.1430 3.1430 3.9368 3.9368 4.0667 4.0667 4.7262 4.7262 5.1082 5.1082 5.3622 5.3622 5.6693 5.6693 5.8864 5.8864 7.6726 7.6726 7.9725 7.9725 8.2677 8.2677 8.6850 8.6850 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 = 0.3333-0.0000-0.0000 ( 4406 PWs) bands (ev): -6.1639 -6.1639 -5.8508 -5.8508 -4.8627 -4.8627 -4.5463 -4.5463 -2.5063 -2.5063 -2.2081 -2.2081 -1.2242 -1.2242 -0.5611 -0.5611 1.7676 1.7676 3.1776 3.1776 3.4747 3.4747 3.7105 3.7105 3.8853 3.8853 3.9943 3.9943 4.6869 4.6869 4.9860 4.9860 5.1777 5.1777 5.2016 5.2016 5.7439 5.7439 5.9588 5.9588 7.0213 7.0213 7.6624 7.6624 7.9659 7.9659 8.1134 8.1134 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 0.1176 ( 4409 PWs) bands (ev): -6.1015 -6.1015 -5.9497 -5.9497 -4.7549 -4.7549 -4.6014 -4.6014 -2.4689 -2.4689 -2.3186 -2.3186 -1.0624 -1.0624 -0.7340 -0.7340 2.1441 2.1441 2.9503 2.9503 3.3139 3.3139 3.6173 3.6173 4.0399 4.0399 4.2431 4.2431 4.6092 4.6092 4.8108 4.8108 4.9724 4.9724 5.2713 5.2713 5.5254 5.5254 5.7594 5.7594 7.5015 7.5015 7.8298 7.8298 8.2501 8.2501 8.3406 8.3406 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 0.1904-0.0000 ( 4396 PWs) bands (ev): -5.9563 -5.9563 -5.6584 -5.6584 -4.8142 -4.8142 -4.5339 -4.5339 -2.4291 -2.4291 -1.9925 -1.9925 -1.1761 -1.1761 -0.6831 -0.6831 1.7504 1.7504 2.0055 2.0055 2.1520 2.1520 2.8659 2.8659 3.7107 3.7107 4.0555 4.0555 4.2646 4.2646 4.5226 4.5226 4.8133 4.8133 5.0533 5.0533 5.4370 5.4370 5.8176 5.8176 6.9089 6.9089 8.0653 8.0653 8.5727 8.5727 8.8649 8.8650 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 0.1904 0.1176 ( 4413 PWs) bands (ev): -5.8970 -5.8970 -5.7528 -5.7528 -4.7198 -4.7198 -4.5844 -4.5844 -2.3488 -2.3488 -2.1318 -2.1318 -1.0523 -1.0523 -0.8100 -0.8100 1.7953 1.7953 1.9620 1.9620 2.5435 2.5435 2.8950 2.8950 3.4954 3.4954 3.8111 3.8111 4.1973 4.1973 4.3844 4.3844 4.7750 4.7750 5.0247 5.0247 5.5211 5.5211 5.7727 5.7727 7.7642 7.7642 8.1042 8.1042 8.4272 8.4272 8.8312 8.8312 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 0.3807-0.0000 ( 4383 PWs) bands (ev): -5.4234 -5.4234 -5.1728 -5.1728 -4.9140 -4.9140 -4.6937 -4.6937 -2.1175 -2.1175 -1.4972 -1.4972 -1.4624 -1.4624 -1.0289 -1.0289 1.0966 1.0966 1.5487 1.5487 1.6669 1.6669 2.3427 2.3427 2.5282 2.5282 3.2643 3.2643 3.5111 3.5111 3.8119 3.8119 4.2736 4.2736 4.4229 4.4229 5.1117 5.1117 5.3709 5.3709 7.5568 7.5568 8.7008 8.7008 9.7615 9.7615 9.9779 9.9780 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 0.3807 0.1176 ( 4382 PWs) bands (ev): -5.3772 -5.3772 -5.2609 -5.2609 -4.8350 -4.8350 -4.7338 -4.7338 -2.0005 -2.0005 -1.7277 -1.7277 -1.2931 -1.2931 -1.1144 -1.1144 1.1860 1.1860 1.4524 1.4524 1.7601 1.7601 2.1496 2.1496 2.7891 2.7891 3.2136 3.2136 3.4012 3.4012 3.9118 3.9118 4.1490 4.1490 4.6913 4.6913 4.8893 4.8893 5.2906 5.2906 8.1277 8.1277 8.5625 8.5625 9.1252 9.1252 9.5505 9.5506 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 ( 4398 PWs) bands (ev): -5.2698 -5.2698 -5.2698 -5.2698 -5.0903 -5.0903 -5.0903 -5.0903 -2.4583 -2.4583 -2.4583 -2.4583 -1.7809 -1.7809 -1.7809 -1.7809 2.6914 2.6914 2.6914 2.6914 4.0047 4.0047 4.0047 4.0047 4.4215 4.4215 4.4215 4.4215 4.7958 4.7958 4.7958 4.7958 5.1878 5.1878 5.1878 5.1878 5.3164 5.3164 5.3164 5.3164 7.5859 7.5859 7.5859 7.5859 7.9254 7.9254 7.9254 7.9254 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 0.1176 ( 4392 PWs) bands (ev): -5.2291 -5.2291 -5.2291 -5.2291 -5.1398 -5.1398 -5.1398 -5.1398 -2.3012 -2.3012 -2.3012 -2.3012 -1.9652 -1.9652 -1.9652 -1.9652 3.0485 3.0485 3.0485 3.0485 3.7407 3.7407 3.7407 3.7407 4.4450 4.4450 4.4450 4.4450 4.6802 4.6802 4.6802 4.6802 5.0558 5.0558 5.0558 5.0558 5.2071 5.2071 5.2071 5.2071 7.7837 7.7837 7.7837 7.7837 8.0453 8.0453 8.0453 8.0457 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 0.1904 0.0000 ( 4426 PWs) bands (ev): -5.1307 -5.1307 -5.1297 -5.1297 -4.9753 -4.9753 -4.9741 -4.9741 -2.2744 -2.2744 -2.2714 -2.2714 -1.6963 -1.6963 -1.6918 -1.6918 2.3186 2.3186 2.5032 2.5032 2.7084 2.7084 2.8012 2.8012 3.2093 3.2093 3.5222 3.5222 3.7858 3.7858 3.8158 3.8158 4.6671 4.6671 4.8430 4.8430 5.4265 5.4265 5.5684 5.5684 7.5638 7.5638 7.6723 7.6723 9.1131 9.1131 9.1529 9.1530 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 0.1904 0.1176 ( 4402 PWs) bands (ev): -5.0951 -5.0951 -5.0939 -5.0939 -5.0174 -5.0174 -5.0164 -5.0164 -2.1391 -2.1391 -2.1360 -2.1360 -1.8504 -1.8504 -1.8468 -1.8468 2.4215 2.4215 2.5757 2.5757 2.6850 2.6850 2.7967 2.7967 3.2943 3.2943 3.5283 3.5283 3.8728 3.8728 3.9366 3.9366 4.6045 4.6045 4.6863 4.6863 5.1282 5.1282 5.1516 5.1516 8.2888 8.2888 8.3227 8.3227 9.0320 9.0320 9.0549 9.0549 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 0.3807 0.0000 ( 4394 PWs) bands (ev): -4.8582 -4.8582 -4.8574 -4.8574 -4.7756 -4.7756 -4.7748 -4.7748 -1.8942 -1.8942 -1.8880 -1.8880 -1.6080 -1.6080 -1.5985 -1.5985 1.3346 1.3346 1.3942 1.3942 1.7510 1.7510 1.7794 1.7794 2.5024 2.5024 2.5462 2.5462 3.1432 3.1432 3.1747 3.1747 3.9853 3.9853 4.0788 4.0788 4.9888 4.9888 5.0624 5.0624 8.3923 8.3923 8.4764 8.4764 9.3925 9.3925 9.4371 9.4371 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3807 0.1176 ( 4400 PWs) bands (ev): -4.8386 -4.8386 -4.8376 -4.8376 -4.7968 -4.7968 -4.7962 -4.7962 -1.8297 -1.8297 -1.8231 -1.8231 -1.6795 -1.6795 -1.6706 -1.6706 1.4481 1.4481 1.5125 1.5125 1.7259 1.7259 1.7617 1.7617 2.4247 2.4247 2.4977 2.4977 2.8642 2.8642 2.8872 2.8872 4.4180 4.4180 4.4724 4.4724 4.9940 4.9940 5.0120 5.0120 8.2666 8.2666 8.2814 8.2814 8.8451 8.8451 8.8948 8.8948 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 6.4728 ev ! total energy = -161.34514755 Ry Harris-Foulkes estimate = -161.34514755 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 27.18576229 Ry hartree contribution = 5.71571743 Ry xc contribution = -92.76796944 Ry ewald contribution = -101.47864668 Ry smearing contrib. (-TS) = -0.00001115 Ry convergence has been achieved in 7 iterations Writing output data file GeTe.save init_run : 1.56s CPU 1.63s WALL ( 1 calls) electrons : 27.39s CPU 27.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.12s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.69s CPU 24.17s WALL ( 8 calls) sum_band : 3.34s CPU 3.40s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.36s CPU 0.36s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 408 calls) cegterg : 23.13s CPU 23.52s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.85s WALL ( 192 calls) addusdens : 0.07s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 13.80s CPU 14.17s WALL ( 881 calls) s_psi : 1.40s CPU 1.47s WALL ( 881 calls) g_psi : 0.01s CPU 0.01s WALL ( 665 calls) cdiaghg : 7.17s CPU 7.24s WALL ( 833 calls) cegterg:over : 0.63s CPU 0.63s WALL ( 665 calls) cegterg:upda : 0.39s CPU 0.36s WALL ( 665 calls) cegterg:last : 0.16s CPU 0.14s WALL ( 192 calls) cdiaghg:chol : 0.31s CPU 0.31s WALL ( 833 calls) cdiaghg:inve : 0.15s CPU 0.13s WALL ( 833 calls) cdiaghg:para : 0.35s CPU 0.40s WALL ( 1666 calls) Called by h_psi: h_psi:vloc : 12.02s CPU 12.34s WALL ( 881 calls) h_psi:vnl : 1.77s CPU 1.81s WALL ( 881 calls) add_vuspsi : 0.99s CPU 0.91s WALL ( 881 calls) General routines calbec : 1.05s CPU 1.16s WALL ( 1073 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 13.67s CPU 14.06s WALL ( 127268 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 9.96s CPU 10.03s WALL ( 127574 calls) PWSCF : 31.85s CPU 33.39s WALL This run was terminated on: 23: 4: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=