Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:20 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 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 22 19 5 1262 1035 161 Max 23 20 6 1273 1052 172 Sum 807 711 211 45595 37513 6061 bravais-lattice index = 14 lattice parameter (alat) = 6.8786 a.u. unit-cell volume = 1098.0520 (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 = 40.0000 Ry charge density cutoff = 182.0000 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)= 6.878603 celldm(2)= 1.178571 celldm(3)= 2.862637 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 1.178571 0.000000 ) a(3) = ( 0.000000 0.000000 2.862637 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.848485 -0.000000 ) b(3) = ( 0.000000 0.000000 0.349328 ) 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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) S 6.00 32.06500 S( 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 ) ( 0.5892857 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4313187 ) 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 ) ( -0.5892857 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4313187 ) 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 ) ( -0.5892857 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4313187 ) 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 ) ( 0.5892857 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4313187 ) 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 0.1164427), wk = 0.0222222 k( 3) = ( 0.0000000 0.1696970 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1696970 0.1164427), wk = 0.0444444 k( 5) = ( 0.0000000 0.3393939 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3393939 0.1164427), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1164427), wk = 0.0444444 k( 9) = ( 0.1666667 0.1696970 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1696970 0.1164427), wk = 0.0888889 k( 11) = ( 0.1666667 0.3393939 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3393939 0.1164427), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1164427), wk = 0.0444444 k( 15) = ( 0.3333333 0.1696970 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1696970 0.1164427), wk = 0.0888889 k( 17) = ( 0.3333333 0.3393939 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3393939 0.1164427), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1164427), wk = 0.0222222 k( 21) = ( -0.5000000 0.1696970 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1696970 0.1164427), wk = 0.0444444 k( 23) = ( -0.5000000 0.3393939 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3393939 0.1164427), 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: 45595 G-vectors FFT dimensions: ( 30, 36, 90) Smooth grid: 37513 G-vectors FFT dimensions: ( 27, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 282, 48) NL pseudopotentials 0.41 Mb ( 141, 192) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1264) G-vector shells 0.00 Mb ( 643) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 282, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.28 Mb ( 192, 2, 48) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 39.99707, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 1.6 total cpu time spent up to now is 7.2 secs total energy = -130.62832380 Ry Harris-Foulkes estimate = -130.76237857 Ry estimated scf accuracy < 0.23750331 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 2.8 total cpu time spent up to now is 10.1 secs total energy = -130.67472745 Ry Harris-Foulkes estimate = -130.73197288 Ry estimated scf accuracy < 0.10655048 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -130.69943345 Ry Harris-Foulkes estimate = -130.70150047 Ry estimated scf accuracy < 0.00461225 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 5.0 total cpu time spent up to now is 16.1 secs total energy = -130.70066035 Ry Harris-Foulkes estimate = -130.70131544 Ry estimated scf accuracy < 0.00134055 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 2.6 total cpu time spent up to now is 18.7 secs total energy = -130.70095756 Ry Harris-Foulkes estimate = -130.70096943 Ry estimated scf accuracy < 0.00003994 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-08, avg # of iterations = 2.3 total cpu time spent up to now is 21.4 secs total energy = -130.70096922 Ry Harris-Foulkes estimate = -130.70096910 Ry estimated scf accuracy < 0.00000163 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-09, avg # of iterations = 2.7 total cpu time spent up to now is 24.1 secs total energy = -130.70096979 Ry Harris-Foulkes estimate = -130.70096969 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 2.9 total cpu time spent up to now is 26.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4679 PWs) bands (ev): -9.6849 -9.6849 -9.3030 -9.3030 -7.9801 -7.9801 -7.2561 -7.2561 -0.9953 -0.9953 -0.8279 -0.8279 -0.4979 -0.4979 0.4231 0.4231 0.9294 0.9294 1.2576 1.2576 1.7924 1.7924 2.2417 2.2417 2.2939 2.2939 2.8022 2.8022 3.2239 3.2239 3.7985 3.7985 4.3387 4.3387 4.3840 4.3840 4.8881 4.8881 6.5129 6.5129 6.9025 6.9025 7.3322 7.3322 7.7390 7.7390 8.5815 8.5815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1164 ( 4684 PWs) bands (ev): -9.6100 -9.6100 -9.4255 -9.4255 -7.7780 -7.7780 -7.4230 -7.4230 -1.0948 -1.0948 -0.9854 -0.9854 0.0532 0.0532 0.7296 0.7296 0.9940 0.9940 1.1520 1.1520 1.2698 1.2698 1.7374 1.7374 2.4428 2.4428 2.6920 2.6920 3.2594 3.2594 3.5002 3.5002 4.6695 4.6695 4.6919 4.6919 5.4269 5.4269 6.5159 6.5159 7.0326 7.0326 7.1140 7.1140 7.9935 7.9935 8.4774 8.4774 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 0.9996 0.9996 0.8553 0.8553 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1697-0.0000 ( 4670 PWs) bands (ev): -9.5921 -9.5921 -9.2732 -9.2732 -7.8735 -7.8735 -7.2761 -7.2761 -1.5109 -1.5109 -1.3891 -1.3891 -0.1703 -0.1703 0.1950 0.1950 1.0096 1.0096 1.2781 1.2781 1.2863 1.2863 1.6481 1.6481 2.3817 2.3817 2.8018 2.8018 3.4471 3.4471 4.2979 4.2979 4.5503 4.5503 4.9332 4.9332 5.6706 5.6706 6.5200 6.5200 7.1638 7.1638 7.5767 7.5767 8.1292 8.1293 8.4797 8.4797 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 0.1323 0.1323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1697 0.1164 ( 4663 PWs) bands (ev): -9.5270 -9.5270 -9.3713 -9.3713 -7.7098 -7.7098 -7.4151 -7.4151 -1.5145 -1.5145 -1.3640 -1.3640 -0.2364 -0.2364 0.4440 0.4440 0.9628 0.9628 1.0663 1.0663 1.1985 1.1985 1.8039 1.8039 2.5009 2.5009 2.7075 2.7075 3.4189 3.4189 3.8659 3.8659 4.7707 4.7707 5.0288 5.0288 5.9325 5.9325 6.6097 6.6097 7.2835 7.2835 7.4954 7.4954 8.2072 8.2072 8.3664 8.3664 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 0.3394-0.0000 ( 4662 PWs) bands (ev): -9.3924 -9.3924 -9.2636 -9.2636 -7.6215 -7.6215 -7.3858 -7.3858 -2.1193 -2.1193 -2.0591 -2.0591 -0.0916 -0.0916 0.2613 0.2613 0.4188 0.4188 1.1283 1.1283 1.1801 1.1801 1.2876 1.2876 2.5802 2.5802 2.7459 2.7459 3.8872 3.8872 4.2032 4.2032 5.2229 5.2229 5.8966 5.8966 6.6378 6.6378 6.7535 6.7535 7.3890 7.3890 7.5695 7.5695 8.1108 8.1108 8.1361 8.1361 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 0.3394 0.1164 ( 4690 PWs) bands (ev): -9.3626 -9.3626 -9.2984 -9.2984 -7.5615 -7.5615 -7.4440 -7.4440 -2.0393 -2.0393 -1.9696 -1.9696 -0.5504 -0.5504 -0.3193 -0.3193 1.2027 1.2027 1.2430 1.2430 1.2597 1.2597 1.6754 1.6754 2.6232 2.6232 2.7056 2.7056 3.5363 3.5363 3.8252 3.8252 5.3988 5.3988 5.9027 5.9027 6.0794 6.0794 6.5748 6.5748 7.6436 7.6436 7.8948 7.8948 8.3444 8.3444 8.4564 8.4564 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 ( 4704 PWs) bands (ev): -9.4314 -9.4314 -9.0583 -9.0583 -7.7905 -7.7905 -7.1307 -7.1307 -1.9281 -1.9281 -1.8619 -1.8619 -0.5956 -0.5956 -0.2432 -0.2432 0.6122 0.6122 1.0018 1.0018 1.4049 1.4049 1.9567 1.9567 2.3695 2.3695 3.0905 3.0905 3.5624 3.5624 4.1384 4.1384 4.4102 4.4102 4.6769 4.6769 5.4651 5.4651 7.0566 7.0566 7.7116 7.7116 7.8247 7.8247 8.7506 8.7506 9.1912 9.1914 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1164 ( 4691 PWs) bands (ev): -9.3580 -9.3580 -9.1777 -9.1777 -7.6027 -7.6027 -7.2792 -7.2792 -1.9837 -1.9837 -1.9477 -1.9477 -0.3004 -0.3004 0.1339 0.1339 0.4196 0.4196 1.0822 1.0822 1.2348 1.2348 1.3586 1.3586 2.5546 2.5546 2.9014 2.9014 3.5639 3.5639 3.8034 3.8034 5.0508 5.0508 5.1466 5.1466 5.6482 5.6482 6.4910 6.4910 7.9191 7.9191 8.0162 8.0162 8.3603 8.3603 9.0759 9.0760 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 0.1697-0.0000 ( 4679 PWs) bands (ev): -9.3407 -9.3407 -9.0293 -9.0293 -7.6904 -7.6904 -7.1472 -7.1472 -2.0688 -2.0688 -2.0107 -2.0107 -0.5810 -0.5810 -0.0967 -0.0967 0.3768 0.3768 0.4979 0.4979 1.0569 1.0569 1.8893 1.8893 2.1335 2.1335 2.5098 2.5098 3.8037 3.8037 4.1430 4.1430 5.1738 5.1738 5.2505 5.2505 6.0912 6.0912 7.2380 7.2380 7.6768 7.6768 7.8525 7.8525 8.4643 8.4643 8.9716 8.9716 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1697 0.1164 ( 4683 PWs) bands (ev): -9.2770 -9.2770 -9.1250 -9.1250 -7.5391 -7.5391 -7.2712 -7.2712 -2.1010 -2.1010 -2.0243 -2.0243 -0.4970 -0.4970 -0.0068 -0.0068 0.4688 0.4688 0.6224 0.6224 0.8734 0.8734 1.3674 1.3674 2.2963 2.2963 2.6867 2.6867 3.8425 3.8425 4.1024 4.1024 5.0283 5.0283 5.4788 5.4788 6.3182 6.3182 6.7486 6.7486 7.9488 7.9488 8.0471 8.0471 8.2688 8.2688 8.9196 8.9196 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 0.3394-0.0000 ( 4691 PWs) bands (ev): -9.1458 -9.1458 -9.0202 -9.0202 -7.4569 -7.4569 -7.2434 -7.2434 -2.3440 -2.3440 -2.3143 -2.3143 -0.4857 -0.4857 -0.1472 -0.1472 0.1182 0.1182 0.1593 0.1593 0.9650 0.9650 1.4373 1.4373 1.8859 1.8859 2.0051 2.0051 4.1045 4.1045 4.1997 4.1997 5.7458 5.7458 5.8318 5.8318 6.7557 6.7557 7.1227 7.1227 7.7600 7.7600 7.8510 7.8510 8.0456 8.0456 8.3473 8.3473 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 0.7570 0.7570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3394 0.1164 ( 4689 PWs) bands (ev): -9.1167 -9.1167 -9.0541 -9.0541 -7.4023 -7.4023 -7.2958 -7.2958 -2.3027 -2.3027 -2.2535 -2.2535 -0.6944 -0.6944 -0.4954 -0.4954 0.2984 0.2984 0.3523 0.3523 0.9825 0.9825 1.2601 1.2601 2.1717 2.1717 2.4013 2.4013 3.8684 3.8684 4.0657 4.0657 5.4315 5.4315 5.5967 5.5967 6.8124 6.8124 6.8948 6.8948 7.8910 7.8910 7.9523 7.9523 8.4102 8.4103 8.8018 8.8019 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 ( 4710 PWs) bands (ev): -8.7085 -8.7085 -8.3779 -8.3779 -7.4004 -7.4004 -7.0473 -7.0473 -3.4192 -3.4192 -3.1844 -3.1844 -2.4320 -2.4320 -1.4772 -1.4772 0.5375 0.5375 1.5594 1.5594 1.9008 1.9008 2.3712 2.3712 2.8573 2.8573 3.0065 3.0065 3.0921 3.0921 3.9342 3.9342 5.1720 5.1720 5.2199 5.2199 5.9434 5.9434 6.4777 6.4777 7.7629 7.7629 8.0864 8.0864 8.6951 8.6951 9.1896 9.1896 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 0.1164 ( 4696 PWs) bands (ev): -8.6425 -8.6425 -8.4823 -8.4823 -7.2863 -7.2863 -7.1148 -7.1148 -3.4114 -3.4114 -3.2931 -3.2931 -2.1916 -2.1916 -1.7240 -1.7240 0.9803 0.9803 1.6298 1.6298 1.7727 1.7727 1.9531 1.9531 2.7970 2.7970 2.9172 2.9172 3.3944 3.3944 3.7505 3.7505 5.1956 5.1956 5.4400 5.4400 6.0101 6.0101 6.1089 6.1089 7.8931 7.8931 8.4682 8.4682 8.7300 8.7300 9.2400 9.2400 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 0.1697-0.0000 ( 4691 PWs) bands (ev): -8.6263 -8.6263 -8.3512 -8.3512 -7.3281 -7.3281 -7.0394 -7.0394 -3.3623 -3.3623 -3.1665 -3.1665 -2.2937 -2.2937 -1.5062 -1.5062 0.5520 0.5520 0.8471 0.8471 1.4555 1.4555 2.2083 2.2083 2.5592 2.5592 2.6328 2.6328 3.1647 3.1647 3.6747 3.6747 5.0822 5.0822 5.1511 5.1511 5.8987 5.8987 6.2950 6.2950 7.6532 7.6532 8.5864 8.5864 9.2946 9.2946 9.3504 9.3504 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 0.1697 0.1164 ( 4694 PWs) bands (ev): -8.5693 -8.5693 -8.4346 -8.4346 -7.2388 -7.2388 -7.0973 -7.0973 -3.3438 -3.3438 -3.2358 -3.2358 -2.1184 -2.1184 -1.7242 -1.7242 0.9060 0.9060 0.9885 0.9885 1.2403 1.2403 1.8120 1.8120 2.5267 2.5267 2.7808 2.7808 3.3474 3.3474 3.6425 3.6425 4.8532 4.8532 5.2111 5.2111 5.9511 5.9511 6.2057 6.2057 7.8811 7.8811 8.5873 8.5873 9.1213 9.1213 9.5232 9.5233 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 0.3394-0.0000 ( 4705 PWs) bands (ev): -8.4517 -8.4517 -8.3413 -8.3413 -7.1733 -7.1733 -7.0612 -7.0612 -3.2498 -3.2498 -3.1716 -3.1716 -1.9632 -1.9632 -1.6544 -1.6544 0.1741 0.1741 0.2178 0.2178 1.4941 1.4941 1.7803 1.7803 2.0016 2.0016 2.1083 2.1083 3.0774 3.0774 3.1898 3.1898 4.8771 4.8771 5.0032 5.0032 5.5402 5.5402 5.7925 5.7925 8.0005 8.0005 8.6249 8.6249 10.1554 10.1554 10.4622 10.4622 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 0.3394 0.1164 ( 4705 PWs) bands (ev): -8.4258 -8.4258 -8.3707 -8.3707 -7.1442 -7.1442 -7.0883 -7.0883 -3.2159 -3.2159 -3.1656 -3.1656 -1.9450 -1.9450 -1.7837 -1.7837 0.3069 0.3069 0.3791 0.3791 1.1081 1.1081 1.3399 1.3399 2.3494 2.3494 2.5148 2.5148 3.2387 3.2387 3.3552 3.3552 4.3399 4.3399 4.5705 4.5705 5.8324 5.8324 5.9816 5.9816 8.0503 8.0503 8.4099 8.4099 10.1409 10.1409 10.3466 10.3467 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 ( 4682 PWs) bands (ev): -7.7047 -7.7047 -7.7047 -7.7047 -7.5565 -7.5565 -7.5565 -7.5565 -3.7121 -3.7121 -3.7121 -3.7121 -2.9768 -2.9768 -2.9768 -2.9768 1.7117 1.7117 1.7117 1.7117 2.3974 2.3974 2.3974 2.3974 2.4098 2.4098 2.4098 2.4098 3.6354 3.6354 3.6354 3.6354 5.7058 5.7058 5.7058 5.7058 5.8282 5.8282 5.8282 5.8282 7.7173 7.7173 7.7173 7.7173 9.0685 9.0685 9.0687 9.0688 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 0.1164 ( 4688 PWs) bands (ev): -7.6699 -7.6699 -7.6699 -7.6699 -7.5960 -7.5960 -7.5960 -7.5960 -3.5465 -3.5465 -3.5465 -3.5465 -3.1827 -3.1827 -3.1827 -3.1827 2.0780 2.0780 2.0780 2.0780 2.3706 2.3706 2.3706 2.3706 2.4733 2.4733 2.4733 2.4733 3.1248 3.1248 3.1248 3.1248 5.6967 5.6967 5.6967 5.6967 5.7696 5.7696 5.7696 5.7696 8.1500 8.1500 8.1500 8.1500 8.7698 8.7698 8.7698 8.7698 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 0.1697 0.0000 ( 4700 PWs) bands (ev): -7.6512 -7.6512 -7.6512 -7.6512 -7.5203 -7.5203 -7.5202 -7.5202 -3.6017 -3.6017 -3.6015 -3.6015 -2.9462 -2.9462 -2.9458 -2.9458 1.6432 1.6432 1.6484 1.6484 1.8648 1.8648 1.8682 1.8682 2.1494 2.1494 2.1615 2.1615 3.4165 3.4165 3.4291 3.4291 4.9958 4.9958 5.0085 5.0085 5.3268 5.3268 5.3434 5.3434 8.1312 8.1312 8.1408 8.1408 10.0145 10.0145 10.0323 10.0323 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 0.1697 0.1164 ( 4698 PWs) bands (ev): -7.6203 -7.6203 -7.6202 -7.6202 -7.5548 -7.5548 -7.5548 -7.5548 -3.4528 -3.4528 -3.4525 -3.4525 -3.1279 -3.1279 -3.1276 -3.1276 1.8078 1.8078 1.8110 1.8110 1.9800 1.9800 1.9852 1.9852 2.2086 2.2086 2.2236 2.2236 2.9666 2.9666 2.9680 2.9680 5.0643 5.0643 5.0735 5.0735 5.3378 5.3378 5.3390 5.3390 8.5570 8.5570 8.5729 8.5729 9.4904 9.4904 9.5037 9.5037 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 0.3394 0.0000 ( 4712 PWs) bands (ev): -7.5571 -7.5571 -7.5570 -7.5570 -7.4637 -7.4637 -7.4637 -7.4637 -3.3883 -3.3883 -3.3882 -3.3882 -2.9167 -2.9167 -2.9164 -2.9164 1.1130 1.1130 1.1141 1.1141 1.3399 1.3399 1.3425 1.3425 2.1247 2.1247 2.1360 2.1360 3.0413 3.0413 3.0541 3.0541 4.0739 4.0739 4.0758 4.0758 4.9259 4.9259 4.9279 4.9279 8.7019 8.7019 8.7068 8.7068 10.0568 10.0568 10.0603 10.0603 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 0.3394 0.1164 ( 4716 PWs) bands (ev): -7.5346 -7.5346 -7.5346 -7.5346 -7.4879 -7.4879 -7.4879 -7.4879 -3.2792 -3.2792 -3.2790 -3.2790 -3.0446 -3.0446 -3.0444 -3.0444 1.2242 1.2242 1.2245 1.2245 1.3975 1.3975 1.3993 1.3993 2.1248 2.1248 2.1315 2.1315 2.6420 2.6420 2.6442 2.6442 4.4302 4.4302 4.4336 4.4336 4.9172 4.9172 4.9184 4.9184 8.7240 8.7240 8.7294 8.7294 9.4326 9.4326 9.4383 9.4383 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 7.1382 ev ! total energy = -130.70096982 Ry Harris-Foulkes estimate = -130.70096982 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.83361991 Ry hartree contribution = 16.55473619 Ry xc contribution = -47.27714237 Ry ewald contribution = -104.81209707 Ry smearing contrib. (-TS) = -0.00008648 Ry convergence has been achieved in 8 iterations Writing output data file GeS.save init_run : 1.02s CPU 1.08s WALL ( 1 calls) electrons : 24.11s CPU 24.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.89s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.32s CPU 20.69s WALL ( 9 calls) sum_band : 3.31s CPU 3.35s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.48s CPU 0.48s WALL ( 9 calls) mix_rho : 0.00s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.07s WALL ( 456 calls) cegterg : 19.03s CPU 19.32s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.02s CPU 0.97s WALL ( 216 calls) addusdens : 0.19s CPU 0.18s WALL ( 9 calls) Called by *egterg: h_psi : 12.16s CPU 12.40s WALL ( 836 calls) s_psi : 1.82s CPU 1.81s WALL ( 836 calls) g_psi : 0.03s CPU 0.03s WALL ( 596 calls) cdiaghg : 4.03s CPU 4.01s WALL ( 788 calls) cegterg:over : 0.64s CPU 0.60s WALL ( 596 calls) cegterg:upda : 0.43s CPU 0.48s WALL ( 596 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 216 calls) cdiaghg:chol : 0.20s CPU 0.24s WALL ( 788 calls) cdiaghg:inve : 0.14s CPU 0.14s WALL ( 788 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 9.82s CPU 10.06s WALL ( 836 calls) h_psi:vnl : 2.29s CPU 2.31s WALL ( 836 calls) add_vuspsi : 1.21s CPU 1.19s WALL ( 836 calls) General routines calbec : 1.43s CPU 1.45s WALL ( 1052 calls) fft : 0.04s CPU 0.05s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 10.86s CPU 11.16s WALL ( 139592 calls) interpolate : 0.01s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.06s CPU 4.16s WALL ( 139937 calls) PWSCF : 27.32s CPU 28.67s WALL This run was terminated on: 18:52:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=