Program PWSCF v.5.1.1 starts on 28Jul2015 at 0:35:18 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 146 70 19 6756 2242 333 Max 147 71 20 6761 2273 336 Sum 4675 2245 637 216219 72181 10705 bravais-lattice index = 14 lattice parameter (alat) = 12.7687 a.u. unit-cell volume = 1509.9207 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 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)= 12.768690 celldm(2)= 1.000000 celldm(3)= 0.837499 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 0.837499 ) 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 1.194031 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 2 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Br 7.00 79.90400 Br( 1.00) 3 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 -E -1 -C3 -2 -C3^2 -3 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2985077), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5970153), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2985077), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5970153), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2985077), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5970153), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2985077), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5970153), wk = 0.0937500 k( 13) = ( -0.2500000 0.1443376 0.2985077), wk = 0.0937500 k( 14) = ( 0.2500000 -0.4330127 -0.2985077), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 216219 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 72181 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 588, 94) NL pseudopotentials 0.83 Mb ( 294, 186) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6758) G-vector shells 0.02 Mb ( 2812) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.37 Mb ( 588, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.53 Mb ( 186, 2, 94) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 77.99962, renormalised to 78.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 89.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.8 total cpu time spent up to now is 21.0 secs total energy = -477.99591564 Ry Harris-Foulkes estimate = -478.13579153 Ry estimated scf accuracy < 0.32119808 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 2.4 total cpu time spent up to now is 27.7 secs total energy = -478.02640568 Ry Harris-Foulkes estimate = -478.03790190 Ry estimated scf accuracy < 0.03360835 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-05, avg # of iterations = 7.7 total cpu time spent up to now is 37.7 secs total energy = -478.03072471 Ry Harris-Foulkes estimate = -478.03222322 Ry estimated scf accuracy < 0.00722274 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-06, avg # of iterations = 4.6 total cpu time spent up to now is 45.6 secs total energy = -478.03156684 Ry Harris-Foulkes estimate = -478.03191352 Ry estimated scf accuracy < 0.00161215 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.07E-06, avg # of iterations = 6.3 total cpu time spent up to now is 54.3 secs total energy = -478.03177334 Ry Harris-Foulkes estimate = -478.03179764 Ry estimated scf accuracy < 0.00007347 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-08, avg # of iterations = 4.1 total cpu time spent up to now is 65.4 secs total energy = -478.03183699 Ry Harris-Foulkes estimate = -478.03184152 Ry estimated scf accuracy < 0.00001527 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.1 total cpu time spent up to now is 72.2 secs total energy = -478.03183977 Ry Harris-Foulkes estimate = -478.03183939 Ry estimated scf accuracy < 0.00000073 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 4.0 total cpu time spent up to now is 83.3 secs total energy = -478.03184021 Ry Harris-Foulkes estimate = -478.03184022 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 3.5 total cpu time spent up to now is 92.0 secs total energy = -478.03184028 Ry Harris-Foulkes estimate = -478.03184031 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 98.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8947 PWs) bands (ev): -8.9949 -8.9949 -8.2828 -8.2828 -8.2615 -8.2615 -7.5315 -7.5315 -7.4085 -7.4085 -7.3941 -7.3941 -1.0323 -1.0323 -0.8784 -0.8784 -0.7342 -0.7342 -0.6402 -0.6402 -0.5420 -0.5420 -0.4777 -0.4777 0.1567 0.1567 0.2831 0.2831 0.4956 0.4956 0.6866 0.6866 0.8188 0.8188 0.9279 0.9279 1.0900 1.0900 1.1318 1.1318 1.1662 1.1662 1.2727 1.2727 1.3382 1.3382 2.3853 2.3853 3.3583 3.3583 3.4697 3.4697 3.6050 3.6050 3.7496 3.7496 3.8065 3.8065 4.3746 4.3746 4.8039 4.8039 4.8370 4.8370 5.0203 5.0203 5.3771 5.3771 5.6086 5.6086 5.6647 5.6647 6.0026 6.0026 6.3731 6.3731 6.5001 6.5001 7.7724 7.7724 9.1540 9.1540 9.6519 9.6519 11.0232 11.0232 12.9989 12.9989 13.3767 13.3767 14.0322 14.0322 14.3657 14.3657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2985 ( 9030 PWs) bands (ev): -8.9196 -8.9196 -8.2802 -8.2796 -8.2594 -8.2588 -7.6522 -7.6521 -7.4086 -7.4077 -7.3937 -7.3927 -1.0311 -1.0291 -0.8519 -0.8453 -0.7135 -0.7008 -0.6373 -0.6271 -0.5391 -0.5325 -0.4841 -0.4769 0.2108 0.2413 0.3538 0.4061 0.4889 0.5157 0.7149 0.7496 0.8097 0.8605 0.9468 0.9657 1.0738 1.1133 1.1223 1.1465 1.1683 1.2079 1.2639 1.2983 1.3625 1.3848 2.5421 2.5484 3.0087 3.0258 3.0791 3.1360 3.2737 3.2854 3.4279 3.4372 3.4662 3.4722 3.9991 4.0273 4.8242 4.8365 5.2481 5.2497 5.2668 5.3188 5.4684 5.5053 5.5155 5.5290 6.0172 6.0587 6.0912 6.1276 6.4888 6.5385 6.6115 6.6494 8.4150 8.4226 9.4672 9.4713 10.1316 10.1323 11.3193 11.3246 13.0148 13.0797 13.2204 13.3608 13.7613 13.8307 13.8356 13.9236 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.5970 ( 9072 PWs) bands (ev): -8.8287 -8.8287 -8.2769 -8.2769 -8.2567 -8.2567 -7.7872 -7.7872 -7.4077 -7.4077 -7.3922 -7.3922 -1.0279 -1.0279 -0.8210 -0.8210 -0.6788 -0.6788 -0.6240 -0.6240 -0.5297 -0.5297 -0.4835 -0.4835 0.2900 0.2900 0.4795 0.4795 0.5087 0.5087 0.7897 0.7897 0.8538 0.8538 0.9529 0.9529 1.0937 1.0937 1.1267 1.1267 1.1780 1.1780 1.3476 1.3476 1.4679 1.4679 2.7183 2.7183 2.8074 2.8074 2.8798 2.8798 2.9929 2.9929 3.1737 3.1737 3.2009 3.2009 3.9325 3.9325 4.1457 4.1457 5.0096 5.0096 5.3096 5.3096 5.9125 5.9125 5.9815 5.9815 6.4280 6.4280 6.4538 6.4538 6.7170 6.7170 6.7652 6.7652 8.7826 8.7826 9.9470 9.9470 10.6535 10.6535 11.4388 11.4388 12.9894 12.9894 13.1085 13.1085 13.3561 13.3562 13.6095 13.6096 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9007 PWs) bands (ev): -8.8914 -8.8842 -8.3618 -8.3491 -8.2972 -8.2887 -7.5317 -7.5241 -7.4421 -7.4351 -7.4103 -7.4069 -1.0069 -0.9878 -0.9119 -0.8657 -0.8411 -0.7739 -0.7163 -0.6781 -0.5688 -0.4906 -0.4549 -0.4230 0.2105 0.2325 0.2896 0.3166 0.4250 0.4819 0.6751 0.7519 0.7927 0.7999 0.8935 0.9792 0.9990 1.0514 1.1909 1.2055 1.2549 1.2998 1.3382 1.4688 1.6214 1.7044 2.3152 2.3279 3.0734 3.0958 3.2884 3.3387 3.3872 3.4442 3.6683 3.7073 3.9261 3.9400 4.2668 4.3656 4.4595 4.5471 4.7169 4.8512 5.0901 5.1376 5.3543 5.3882 5.6245 5.6583 5.7660 5.8489 5.9863 6.0194 6.2722 6.3342 6.4309 6.4504 8.4478 8.4580 9.4015 9.4341 9.9257 9.9453 11.5113 11.6432 12.5305 12.6766 12.8203 12.8789 13.4772 13.6203 13.7374 13.8902 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887 0.2985 ( 9031 PWs) bands (ev): -8.8251 -8.8171 -8.3502 -8.3375 -8.2939 -8.2857 -7.6284 -7.6219 -7.4489 -7.4415 -7.4165 -7.4128 -1.0107 -0.9943 -0.8949 -0.8592 -0.8268 -0.7741 -0.7190 -0.6774 -0.5647 -0.4921 -0.4523 -0.4204 0.2321 0.2615 0.2780 0.3351 0.4091 0.5139 0.6900 0.7743 0.7991 0.8307 0.8936 0.9849 1.0080 1.0430 1.1767 1.2051 1.2783 1.3153 1.3531 1.4877 1.6961 1.7665 2.3443 2.3611 2.7757 2.8053 2.9649 3.0597 3.3864 3.4677 3.5159 3.5471 4.0133 4.0585 4.2415 4.2955 4.4743 4.5845 4.8567 4.9528 5.1637 5.1996 5.3810 5.4302 5.5615 5.6479 5.9070 5.9563 6.1248 6.1633 6.3133 6.3584 6.5555 6.5640 8.6357 8.6408 9.5719 9.5919 10.1085 10.1226 11.5907 11.7414 12.6314 12.7069 12.8759 13.0067 13.2044 13.3008 13.7810 13.8306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.5970 ( 9030 PWs) bands (ev): -8.7471 -8.7378 -8.3372 -8.3244 -8.2905 -8.2828 -7.7430 -7.7356 -7.4564 -7.4465 -7.4201 -7.4135 -1.0121 -0.9981 -0.8796 -0.8553 -0.8203 -0.7645 -0.7223 -0.6860 -0.5600 -0.4955 -0.4493 -0.4093 0.2098 0.2653 0.3055 0.3612 0.4252 0.5068 0.6988 0.7923 0.8223 0.8579 0.9308 0.9729 1.0038 1.0729 1.1749 1.1960 1.2894 1.3133 1.3843 1.5193 1.7668 1.8116 2.2866 2.3188 2.5970 2.6455 3.0533 3.0766 3.1470 3.3033 3.4318 3.5169 3.8318 3.9163 4.2167 4.2774 4.3184 4.4143 4.8246 4.9485 5.1157 5.1496 5.6867 5.7501 5.8051 5.8702 6.0195 6.1036 6.2721 6.2965 6.3479 6.4204 6.5985 6.6073 8.7230 8.7353 9.7258 9.7441 10.3205 10.3563 11.5996 11.8061 12.5661 12.6245 12.9255 13.0180 13.1635 13.3754 13.7094 13.8466 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9022 PWs) bands (ev): -8.6894 -8.6894 -8.5335 -8.5335 -8.3133 -8.3133 -7.5191 -7.5191 -7.4780 -7.4780 -7.4160 -7.4160 -0.9825 -0.9825 -0.9266 -0.9266 -0.8263 -0.8263 -0.6734 -0.6734 -0.5752 -0.5752 -0.4212 -0.4212 0.1772 0.1772 0.3568 0.3568 0.5023 0.5023 0.7415 0.7415 0.8307 0.8307 0.9230 0.9230 1.1070 1.1070 1.1725 1.1725 1.3523 1.3523 1.6212 1.6212 1.8644 1.8644 2.1853 2.1853 2.9325 2.9325 3.2087 3.2087 3.4937 3.4937 3.6079 3.6079 3.7580 3.7580 3.9820 3.9820 4.1277 4.1277 4.9508 4.9508 5.0413 5.0413 5.5342 5.5342 5.6283 5.6283 5.9687 5.9687 6.1159 6.1159 6.4045 6.4045 6.5813 6.5813 8.6738 8.6738 9.6758 9.6758 10.3622 10.3622 11.7908 11.7908 12.2538 12.2538 12.6546 12.6546 12.9019 12.9019 13.4315 13.4315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.2985 ( 8994 PWs) bands (ev): -8.6443 -8.6437 -8.4975 -8.4968 -8.3107 -8.3103 -7.5798 -7.5784 -7.5081 -7.5073 -7.4300 -7.4288 -0.9875 -0.9826 -0.9459 -0.9332 -0.8491 -0.8248 -0.6828 -0.6691 -0.5951 -0.5884 -0.4206 -0.4048 0.1279 0.1423 0.3372 0.3439 0.4774 0.5175 0.7065 0.7575 0.8102 0.8493 0.9016 0.9429 1.1083 1.1310 1.1874 1.1982 1.3193 1.3375 1.5952 1.6318 1.8313 1.8778 2.0614 2.0967 2.6431 2.6628 3.3782 3.4357 3.5254 3.6309 3.7927 3.8460 4.0774 4.1118 4.1775 4.2373 4.3032 4.3267 4.6619 4.7516 4.8560 4.9331 5.4204 5.4859 5.5672 5.6339 5.9520 5.9850 6.1060 6.1505 6.3978 6.4449 6.5055 6.5360 8.5165 8.5237 9.4914 9.5183 10.1862 10.2018 11.6442 11.8024 12.3093 12.4648 12.6481 12.8253 13.0500 13.1580 13.5544 13.6347 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774-0.5970 ( 9032 PWs) bands (ev): -8.5954 -8.5954 -8.4536 -8.4536 -8.3078 -8.3078 -7.6544 -7.6544 -7.5431 -7.5431 -7.4322 -7.4322 -0.9930 -0.9930 -0.9514 -0.9514 -0.8450 -0.8450 -0.6823 -0.6823 -0.6076 -0.6076 -0.4033 -0.4033 0.0996 0.0996 0.3193 0.3193 0.5151 0.5151 0.7130 0.7130 0.8245 0.8245 0.9249 0.9249 1.1367 1.1367 1.2118 1.2118 1.3147 1.3147 1.6101 1.6101 1.8549 1.8549 1.9672 1.9672 2.4389 2.4389 3.5224 3.5224 3.8254 3.8254 4.0113 4.0113 4.0865 4.0865 4.4190 4.4190 4.4938 4.4938 4.8180 4.8180 5.0857 5.0857 5.2588 5.2588 5.5724 5.5724 5.7714 5.7714 6.0792 6.0792 6.1582 6.1582 6.4885 6.4885 8.4525 8.4525 9.4531 9.4531 10.1294 10.1294 11.7525 11.7525 12.4674 12.4674 12.6971 12.6971 13.1418 13.1418 13.9423 13.9423 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9004 PWs) bands (ev): -8.7181 -8.7081 -8.4805 -8.4709 -8.3495 -8.3462 -7.5225 -7.5131 -7.4845 -7.4748 -7.4188 -7.4125 -0.9839 -0.9557 -0.9396 -0.9197 -0.8820 -0.7886 -0.7215 -0.6523 -0.5494 -0.4935 -0.4520 -0.4168 0.2089 0.2408 0.2711 0.3148 0.3900 0.5688 0.7001 0.7666 0.8019 0.8989 0.9707 1.0222 1.0670 1.1163 1.1725 1.2221 1.2513 1.2894 1.4836 1.5858 1.8366 1.8977 2.1935 2.2093 3.0763 3.0951 3.1179 3.1630 3.3702 3.3916 3.5780 3.6548 3.8754 3.9581 4.1442 4.1939 4.2646 4.3136 4.4424 4.5022 4.7587 4.8154 5.5658 5.6176 5.7641 5.7942 5.9759 5.9989 6.2508 6.2887 6.4406 6.4649 6.5486 6.5585 8.6651 8.6749 9.6182 9.6391 10.2150 10.2354 11.6077 11.7877 12.0399 12.2190 12.3860 12.4633 13.1473 13.2366 13.4430 13.5849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330 0.2985 ( 9015 PWs) bands (ev): -8.6645 -8.6536 -8.4458 -8.4357 -8.3367 -8.3333 -7.5958 -7.5888 -7.5056 -7.4984 -7.4548 -7.4486 -0.9794 -0.9600 -0.9348 -0.9201 -0.8810 -0.7883 -0.7084 -0.6530 -0.5424 -0.4787 -0.4516 -0.4102 0.1939 0.2380 0.2699 0.3366 0.4245 0.6223 0.7136 0.7804 0.8323 0.8855 0.9757 1.0306 1.0688 1.1130 1.1932 1.2303 1.2588 1.3039 1.4931 1.6200 1.8774 1.9131 2.1574 2.1716 2.7030 2.7218 2.8741 2.9262 3.4242 3.4546 3.7663 3.8028 3.9169 4.0056 4.1184 4.1605 4.2365 4.3438 4.4502 4.5315 4.7150 4.7930 5.6745 5.7131 5.8742 5.9200 6.1087 6.1634 6.3054 6.3611 6.4067 6.4679 6.6492 6.6798 8.7170 8.7240 9.7285 9.7543 10.3489 10.3751 11.5664 11.6079 11.8779 11.9328 12.1849 12.2263 13.4093 13.5539 13.6735 13.7118 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.5970 ( 9002 PWs) bands (ev): -8.6163 -8.6050 -8.4221 -8.4123 -8.3299 -8.3268 -7.6666 -7.6582 -7.5113 -7.5034 -7.4647 -7.4575 -0.9970 -0.9790 -0.9481 -0.9288 -0.9037 -0.8187 -0.7266 -0.6605 -0.5641 -0.4939 -0.4682 -0.4361 0.1263 0.1828 0.2109 0.2882 0.3639 0.5531 0.6961 0.7657 0.8327 0.8945 0.9595 0.9984 1.0736 1.1093 1.1815 1.2114 1.2598 1.2794 1.4991 1.6022 1.8375 1.8658 2.0286 2.0632 2.8391 2.8532 2.9927 3.0470 3.6821 3.7240 3.9051 3.9807 4.1340 4.2259 4.3968 4.4700 4.5921 4.6211 4.8004 4.8785 5.0680 5.0928 5.2737 5.3364 5.6407 5.6601 5.8327 5.9047 6.0394 6.0796 6.2189 6.2369 6.3775 6.3877 8.4805 8.4912 9.3726 9.3829 9.9401 9.9671 11.6984 11.7970 12.2245 12.2957 12.3806 12.4441 13.6653 13.7220 14.0243 14.2530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2500 0.1443 0.2985 ( 9031 PWs) bands (ev): -8.8252 -8.8172 -8.3500 -8.3371 -8.2938 -8.2857 -7.6295 -7.6231 -7.4482 -7.4390 -7.4184 -7.4121 -1.0090 -0.9930 -0.8965 -0.8612 -0.8326 -0.7628 -0.7225 -0.6847 -0.5623 -0.4942 -0.4539 -0.4126 0.2124 0.2501 0.3083 0.3567 0.4159 0.4810 0.6719 0.7618 0.8188 0.8320 0.9400 0.9632 1.0140 1.0444 1.1838 1.2102 1.2859 1.3019 1.3419 1.4958 1.6763 1.7472 2.3644 2.3784 2.7484 2.7718 2.9821 3.0369 3.3560 3.4293 3.5599 3.6216 4.0523 4.1350 4.2969 4.3284 4.3937 4.4941 4.7973 4.8675 5.1540 5.2188 5.3853 5.4629 5.6352 5.7030 5.8908 5.9321 6.1391 6.1940 6.3062 6.3302 6.5174 6.5623 8.6113 8.6225 9.5614 9.5811 10.1838 10.1924 11.5782 11.7757 12.4401 12.6144 12.8882 12.9708 13.3204 13.3453 13.8008 13.8467 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.4330-0.2985 ( 9015 PWs) bands (ev): -8.6747 -8.6642 -8.4616 -8.4520 -8.3428 -8.3399 -7.5771 -7.5682 -7.4917 -7.4824 -7.4329 -7.4249 -0.9978 -0.9747 -0.9535 -0.9311 -0.9065 -0.8163 -0.7399 -0.6573 -0.5707 -0.5075 -0.4707 -0.4433 0.1446 0.1932 0.2016 0.2633 0.3244 0.5012 0.6789 0.7492 0.8035 0.9242 0.9425 1.0040 1.0746 1.1175 1.1537 1.2041 1.2402 1.2678 1.4907 1.5710 1.7994 1.8470 2.0608 2.0913 3.2295 3.2472 3.3222 3.3510 3.5947 3.6459 3.7874 3.8876 4.1270 4.1641 4.4933 4.5243 4.5508 4.5887 4.6881 4.7320 4.9101 4.9410 5.1639 5.2474 5.4639 5.5153 5.7492 5.7950 6.0904 6.1262 6.2318 6.2795 6.3924 6.4029 8.3818 8.3925 9.2311 9.2389 9.7767 9.7985 11.6852 11.9211 12.1511 12.4041 12.5631 12.6460 13.6650 13.7356 14.0181 14.0662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 7.0757 ev ! total energy = -478.03184033 Ry Harris-Foulkes estimate = -478.03184030 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.87652329 Ry hartree contribution = 97.11486833 Ry xc contribution = -148.79658322 Ry ewald contribution = -337.47360214 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HgBr2.save init_run : 2.85s CPU 3.35s WALL ( 1 calls) electrons : 88.95s CPU 94.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 2.30s WALL ( 1 calls) potinit : 0.13s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 73.42s CPU 78.10s WALL ( 11 calls) sum_band : 11.25s CPU 11.90s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.28s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.25s CPU 0.25s WALL ( 11 calls) newd : 3.74s CPU 3.74s WALL ( 11 calls) mix_rho : 0.15s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.13s WALL ( 322 calls) cegterg : 71.00s CPU 75.66s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.57s WALL ( 154 calls) addusdens : 1.80s CPU 1.80s WALL ( 11 calls) Called by *egterg: h_psi : 43.80s CPU 47.93s WALL ( 803 calls) s_psi : 3.00s CPU 3.00s WALL ( 803 calls) g_psi : 0.12s CPU 0.13s WALL ( 635 calls) cdiaghg : 17.41s CPU 17.22s WALL ( 775 calls) cegterg:over : 3.17s CPU 3.02s WALL ( 635 calls) cegterg:upda : 1.36s CPU 1.57s WALL ( 635 calls) cegterg:last : 0.70s CPU 0.75s WALL ( 167 calls) Called by h_psi: h_psi:vloc : 39.63s CPU 43.60s WALL ( 803 calls) h_psi:vnl : 4.12s CPU 4.24s WALL ( 803 calls) add_vuspsi : 1.96s CPU 2.17s WALL ( 803 calls) General routines calbec : 2.86s CPU 2.76s WALL ( 957 calls) fft : 0.62s CPU 0.63s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 44.60s CPU 47.70s WALL ( 196744 calls) interpolate : 0.20s CPU 0.20s WALL ( 88 calls) Parallel routines fft_scatter : 28.19s CPU 25.34s WALL ( 197167 calls) PWSCF : 1m35.13s CPU 1m43.93s WALL This run was terminated on: 0:37: 2 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=