Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:18:20 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 52 29 8 2842 1191 170 Max 53 30 9 2849 1215 175 Sum 3757 2107 583 204801 86515 12459 bravais-lattice index = 14 lattice parameter (alat) = 12.9068 a.u. unit-cell volume = 2052.8798 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 12.906829 celldm(2)= 1.000000 celldm(3)= 1.102489 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 1.102489 ) 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 0.907039 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) 3 Sym. Ops. (no inversion) found (note: 3 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3023462), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3023462), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3023462), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3023462), wk = 0.1250000 k( 9) = ( -0.2500000 0.1443376 0.3023462), wk = 0.1250000 k( 10) = ( 0.2500000 -0.4330127 -0.3023462), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( -0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.1250000 Dense grid: 204801 G-vectors FFT dimensions: ( 75, 75, 81) Smooth grid: 86515 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 308, 62) NL pseudopotentials 0.55 Mb ( 154, 236) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2844) G-vector shells 0.01 Mb ( 1413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 308, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.45 Mb ( 236, 2, 62) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 51.99942, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.9 secs total energy = -227.02880008 Ry Harris-Foulkes estimate = -227.41075792 Ry estimated scf accuracy < 0.59527306 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.6 secs total energy = -227.03733283 Ry Harris-Foulkes estimate = -227.53420901 Ry estimated scf accuracy < 1.15102006 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.8 total cpu time spent up to now is 14.2 secs total energy = -227.26765383 Ry Harris-Foulkes estimate = -227.28058969 Ry estimated scf accuracy < 0.03270275 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-05, avg # of iterations = 2.3 total cpu time spent up to now is 17.7 secs total energy = -227.27416541 Ry Harris-Foulkes estimate = -227.27461991 Ry estimated scf accuracy < 0.00112258 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 6.1 total cpu time spent up to now is 22.1 secs total energy = -227.27444126 Ry Harris-Foulkes estimate = -227.27444998 Ry estimated scf accuracy < 0.00005017 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 25.6 secs total energy = -227.27445011 Ry Harris-Foulkes estimate = -227.27445018 Ry estimated scf accuracy < 0.00000105 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs total energy = -227.27445032 Ry Harris-Foulkes estimate = -227.27445079 Ry estimated scf accuracy < 0.00000106 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 2.7 total cpu time spent up to now is 33.1 secs total energy = -227.27445058 Ry Harris-Foulkes estimate = -227.27445066 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10735 PWs) bands (ev): -12.0369 -12.0369 -11.8235 -11.8235 -9.4708 -9.4708 -9.4679 -9.4679 -9.4518 -9.4518 -9.4498 -9.4498 -7.6020 -7.6020 -7.3091 -7.3091 -3.3357 -3.3357 -3.0279 -3.0279 -2.1756 -2.1756 -2.0871 -2.0871 -1.8570 -1.8570 -1.7483 -1.7483 0.0872 0.0872 0.5432 0.5432 0.7782 0.7782 0.8242 0.8242 0.9505 0.9505 0.9703 0.9703 1.2784 1.2784 1.4821 1.4821 1.8341 1.8341 2.2547 2.2547 2.2744 2.2744 2.4408 2.4408 4.4005 4.4005 5.0423 5.0423 5.6968 5.6968 5.6984 5.6984 5.9244 5.9246 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 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 0.3023 ( 10747 PWs) bands (ev): -11.9861 -11.9856 -11.8796 -11.8790 -9.4763 -9.4736 -9.4669 -9.4647 -9.4548 -9.4521 -9.4453 -9.4430 -7.5313 -7.5283 -7.3856 -7.3818 -3.2719 -3.2370 -3.1156 -3.0827 -2.3259 -2.2848 -2.0242 -2.0103 -1.9745 -1.9634 -1.6597 -1.6008 0.2706 0.3255 0.3937 0.6463 0.6532 0.7032 0.7764 0.8703 0.9472 0.9499 1.1340 1.1647 1.1822 1.2437 1.4381 1.5314 1.8609 1.9810 1.9972 2.1529 2.2588 2.3481 2.4332 2.5206 4.5008 4.5115 4.8389 4.8398 5.6607 5.6773 5.7227 5.7529 5.7651 5.7807 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 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 ( 10820 PWs) bands (ev): -11.9825 -11.9821 -11.8198 -11.8191 -9.6040 -9.6033 -9.5333 -9.5330 -9.5153 -9.5148 -9.4392 -9.4391 -7.4620 -7.4604 -7.2366 -7.2324 -3.2824 -3.2544 -3.0184 -2.9933 -2.1637 -2.1595 -2.0534 -2.0378 -1.7935 -1.7505 -1.7013 -1.6633 0.0835 0.1968 0.3488 0.4956 0.5576 0.6611 0.7555 0.7682 0.8285 1.0047 1.0626 1.1901 1.2491 1.4458 1.5382 1.5565 1.7013 1.8363 1.8656 2.0189 2.0688 2.1274 2.2626 2.3043 4.5427 4.5699 4.8272 4.8298 5.6324 5.6504 5.8122 5.8533 6.0137 6.0654 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 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 0.3023 ( 10807 PWs) bands (ev): -11.9425 -11.9419 -11.8611 -11.8604 -9.5857 -9.5850 -9.5418 -9.5412 -9.5087 -9.5081 -9.4620 -9.4617 -7.4047 -7.4018 -7.2923 -7.2882 -3.2155 -3.1858 -3.0840 -3.0554 -2.2337 -2.1922 -2.0409 -1.9793 -1.8586 -1.8307 -1.6400 -1.5914 0.2120 0.3216 0.3359 0.4810 0.5708 0.6393 0.6962 0.8645 0.9343 1.0134 1.0975 1.1614 1.2476 1.3370 1.5370 1.5999 1.7237 1.8080 1.8840 1.9527 2.0484 2.1078 2.2185 2.2540 4.5984 4.6206 4.7504 4.7691 5.6688 5.6801 5.7982 5.8322 6.0041 6.0634 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 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 ( 10846 PWs) bands (ev): -11.9051 -11.9051 -11.8354 -11.8354 -9.7142 -9.7142 -9.5944 -9.5944 -9.5733 -9.5733 -9.4481 -9.4481 -7.3031 -7.3031 -7.1910 -7.1910 -3.1782 -3.1782 -2.9846 -2.9846 -2.1722 -2.1722 -1.9738 -1.9738 -1.6915 -1.6915 -1.6001 -1.6001 0.1454 0.1454 0.3313 0.3313 0.4787 0.4787 0.6281 0.6281 0.8213 0.8213 0.9134 0.9134 1.3049 1.3049 1.6252 1.6252 1.8189 1.8189 1.9541 1.9541 2.1708 2.1708 2.3280 2.3280 4.4495 4.4495 4.5544 4.5544 5.5813 5.5813 5.8294 5.8294 6.2813 6.2813 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 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 0.3023 ( 10830 PWs) bands (ev): -11.8863 -11.8861 -11.8514 -11.8512 -9.6901 -9.6900 -9.6298 -9.6296 -9.5440 -9.5437 -9.4810 -9.4808 -7.2717 -7.2711 -7.2155 -7.2148 -3.1343 -3.1333 -3.0356 -3.0343 -2.1292 -2.0914 -2.0299 -1.9703 -1.7224 -1.6599 -1.6427 -1.5994 0.1619 0.1695 0.2465 0.2764 0.5331 0.5923 0.6400 0.6949 0.8712 0.9080 1.0125 1.0240 1.3188 1.3553 1.4955 1.5327 1.7163 1.7324 1.8471 1.9023 2.1464 2.1959 2.2332 2.2637 4.5265 4.5414 4.5608 4.5657 5.6386 5.6563 5.7735 5.7937 6.3854 6.4080 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 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 ( 10828 PWs) bands (ev): -11.9074 -11.9070 -11.8336 -11.8331 -9.7114 -9.7110 -9.5956 -9.5954 -9.5192 -9.5189 -9.5080 -9.5077 -7.2987 -7.2970 -7.1928 -7.1890 -3.1651 -3.1249 -3.0148 -2.9780 -2.1728 -2.1608 -1.9690 -1.9559 -1.7738 -1.7253 -1.6603 -1.5960 0.0599 0.2122 0.2711 0.3420 0.4392 0.4610 0.6186 0.6771 0.7536 0.8880 1.0467 1.1473 1.1958 1.3802 1.5992 1.6617 1.7478 1.8173 1.9506 2.0352 2.1493 2.2495 2.2543 2.3729 4.3187 4.3343 4.3828 4.4021 5.7536 5.7664 6.0277 6.0606 6.1932 6.2290 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 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 0.3023 ( 10817 PWs) bands (ev): -11.8875 -11.8872 -11.8506 -11.8501 -9.6735 -9.6731 -9.6104 -9.6102 -9.5369 -9.5350 -9.5299 -9.5280 -7.2676 -7.2662 -7.2143 -7.2116 -3.1222 -3.0990 -3.0432 -3.0232 -2.1462 -2.1329 -1.9788 -1.9578 -1.7854 -1.7548 -1.6341 -1.6041 0.1390 0.2084 0.2473 0.3336 0.4204 0.5338 0.6792 0.7334 0.8517 0.9481 1.0600 1.1637 1.2851 1.4313 1.4657 1.5956 1.6814 1.7324 1.8322 1.9760 2.1315 2.1987 2.2175 2.2528 4.3513 4.4081 4.4490 4.5114 5.8251 5.8558 6.0267 6.0697 6.1938 6.2237 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 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 0.3023 ( 10807 PWs) bands (ev): -11.9425 -11.9419 -11.8611 -11.8604 -9.5857 -9.5850 -9.5418 -9.5412 -9.5087 -9.5081 -9.4620 -9.4617 -7.4047 -7.4018 -7.2923 -7.2882 -3.2155 -3.1858 -3.0840 -3.0554 -2.2337 -2.1922 -2.0409 -1.9793 -1.8586 -1.8307 -1.6400 -1.5914 0.2120 0.3216 0.3359 0.4810 0.5708 0.6393 0.6962 0.8645 0.9343 1.0134 1.0975 1.1614 1.2476 1.3370 1.5371 1.5999 1.7237 1.8080 1.8840 1.9527 2.0484 2.1077 2.2185 2.2539 4.5984 4.6206 4.7504 4.7691 5.6688 5.6801 5.7982 5.8322 6.0041 6.0635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.3023 ( 10817 PWs) bands (ev): -11.8875 -11.8872 -11.8506 -11.8501 -9.6735 -9.6731 -9.6104 -9.6102 -9.5370 -9.5351 -9.5298 -9.5280 -7.2676 -7.2662 -7.2142 -7.2116 -3.1222 -3.0990 -3.0432 -3.0232 -2.1462 -2.1328 -1.9788 -1.9578 -1.7854 -1.7548 -1.6341 -1.6041 0.1390 0.2084 0.2473 0.3336 0.4204 0.5338 0.6792 0.7335 0.8517 0.9481 1.0600 1.1637 1.2851 1.4313 1.4657 1.5956 1.6814 1.7324 1.8322 1.9760 2.1315 2.1988 2.2175 2.2528 4.3512 4.4081 4.4490 4.5115 5.8251 5.8558 6.0266 6.0697 6.1939 6.2237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9666 ev ! total energy = -227.27445062 Ry Harris-Foulkes estimate = -227.27445062 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.83557348 Ry hartree contribution = 31.08894039 Ry xc contribution = -104.92818830 Ry ewald contribution = -131.59962923 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HCI3.save init_run : 3.39s CPU 1.86s WALL ( 1 calls) electrons : 60.04s CPU 32.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 1.04s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 46.95s CPU 25.46s WALL ( 9 calls) sum_band : 9.36s CPU 5.04s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.18s CPU 0.10s WALL ( 10 calls) newd : 3.56s CPU 2.00s WALL ( 10 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.07s WALL ( 190 calls) cegterg : 45.19s CPU 24.58s WALL ( 90 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.02s WALL ( 90 calls) addusdens : 0.90s CPU 0.60s WALL ( 9 calls) Called by *egterg: h_psi : 31.27s CPU 16.78s WALL ( 360 calls) s_psi : 2.10s CPU 1.09s WALL ( 360 calls) g_psi : 0.04s CPU 0.02s WALL ( 260 calls) cdiaghg : 9.70s CPU 5.51s WALL ( 350 calls) cegterg:over : 1.56s CPU 0.84s WALL ( 260 calls) cegterg:upda : 1.04s CPU 0.57s WALL ( 260 calls) cegterg:last : 0.31s CPU 0.19s WALL ( 90 calls) cdiaghg:chol : 0.47s CPU 0.25s WALL ( 350 calls) cdiaghg:inve : 0.16s CPU 0.11s WALL ( 350 calls) cdiaghg:para : 0.55s CPU 0.30s WALL ( 700 calls) Called by h_psi: h_psi:vloc : 26.51s CPU 14.30s WALL ( 360 calls) h_psi:vnl : 4.72s CPU 2.45s WALL ( 360 calls) add_vuspsi : 2.82s CPU 1.43s WALL ( 360 calls) General routines calbec : 2.59s CPU 1.37s WALL ( 450 calls) fft : 0.62s CPU 0.32s WALL ( 294 calls) ffts : 0.10s CPU 0.04s WALL ( 76 calls) fftw : 30.06s CPU 16.25s WALL ( 73056 calls) interpolate : 0.22s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 20.76s CPU 11.19s WALL ( 73426 calls) PWSCF : 1m 6.71s CPU 0m38.18s WALL This run was terminated on: 22:18:58 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=