Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:36 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 64 53 14 6818 5071 752 Max 65 54 15 6833 5104 769 Sum 2335 1923 539 245651 183213 27567 bravais-lattice index = 14 lattice parameter (alat) = 7.5625 a.u. unit-cell volume = 4343.5602 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 7.562494 celldm(2)= 2.295909 celldm(3)= 4.374172 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 2.295909 0.000000 ) a(3) = ( 0.000000 0.000000 4.374172 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.435557 -0.000000 ) b(3) = ( 0.000000 0.000000 0.228615 ) PseudoPot. # 1 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 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.1870861 ) 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 ) ( 1.1479547 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.1870861 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.1479547 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 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] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.0762049), wk = 0.0555556 k( 3) = ( 0.0000000 0.1451857 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1451857 0.0762049), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0762049), wk = 0.1111111 k( 7) = ( 0.2500000 0.1451857 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1451857 0.0762049), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0762049), wk = 0.0555556 k( 11) = ( -0.5000000 0.1451857 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1451857 0.0762049), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 245651 G-vectors FFT dimensions: ( 40, 90, 160) Smooth grid: 183213 G-vectors FFT dimensions: ( 36, 75, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.91 Mb ( 1336, 192) NL pseudopotentials 8.32 Mb ( 668, 816) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6823) G-vector shells 0.03 Mb ( 3444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.66 Mb ( 1336, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 4.78 Mb ( 816, 2, 192) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 159.99963, renormalised to 160.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 = 3.41E-04, avg # of iterations = 2.6 total cpu time spent up to now is 62.2 secs total energy = -721.17124467 Ry Harris-Foulkes estimate = -721.41849698 Ry estimated scf accuracy < 0.53965950 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 89.4 secs total energy = -721.15640695 Ry Harris-Foulkes estimate = -721.31272740 Ry estimated scf accuracy < 0.25661465 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.0 total cpu time spent up to now is 117.4 secs total energy = -721.21615173 Ry Harris-Foulkes estimate = -721.30017329 Ry estimated scf accuracy < 0.20899981 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 140.3 secs total energy = -721.25358396 Ry Harris-Foulkes estimate = -721.25943324 Ry estimated scf accuracy < 0.01221319 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-06, avg # of iterations = 2.4 total cpu time spent up to now is 166.5 secs total energy = -721.25668973 Ry Harris-Foulkes estimate = -721.25687555 Ry estimated scf accuracy < 0.00041116 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 192.7 secs total energy = -721.25680385 Ry Harris-Foulkes estimate = -721.25683158 Ry estimated scf accuracy < 0.00005692 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 2.8 total cpu time spent up to now is 220.7 secs total energy = -721.25681783 Ry Harris-Foulkes estimate = -721.25682482 Ry estimated scf accuracy < 0.00001468 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 245.5 secs total energy = -721.25682135 Ry Harris-Foulkes estimate = -721.25682168 Ry estimated scf accuracy < 0.00000080 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 2.0 total cpu time spent up to now is 271.5 secs total energy = -721.25682158 Ry Harris-Foulkes estimate = -721.25682159 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 297.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22879 PWs) bands (ev): -15.2015 -15.2015 -15.1423 -15.1423 -15.0720 -15.0720 -15.0189 -15.0189 -15.0145 -15.0145 -14.9499 -14.9499 -14.9316 -14.9316 -14.8679 -14.8679 -13.4257 -13.4257 -13.3775 -13.3775 -13.3563 -13.3563 -13.2772 -13.2772 -13.2505 -13.2505 -13.1789 -13.1789 -13.1775 -13.1775 -13.1279 -13.1279 -9.1537 -9.1537 -9.0507 -9.0507 -8.9551 -8.9551 -8.9127 -8.9127 -8.8474 -8.8474 -8.7987 -8.7987 -8.7584 -8.7584 -8.7500 -8.7500 -4.0580 -4.0580 -4.0222 -4.0222 -4.0096 -4.0096 -3.9921 -3.9921 -3.7254 -3.7254 -3.7159 -3.7159 -3.7131 -3.7131 -3.7071 -3.7071 -3.2496 -3.2496 -3.0651 -3.0651 -2.9018 -2.9018 -2.8335 -2.8335 -2.4474 -2.4474 -2.4340 -2.4340 -2.3580 -2.3580 -2.2974 -2.2974 -1.5534 -1.5534 -1.5141 -1.5141 -1.4711 -1.4711 -1.4655 -1.4655 -1.4384 -1.4384 -1.3162 -1.3162 -1.2725 -1.2725 -1.2464 -1.2464 -0.7758 -0.7758 -0.7388 -0.7388 -0.5796 -0.5796 -0.5501 -0.5501 -0.5153 -0.5153 -0.4178 -0.4178 -0.3465 -0.3465 -0.3350 -0.3350 -0.3017 -0.3017 -0.2659 -0.2659 -0.2391 -0.2391 -0.1884 -0.1884 -0.1334 -0.1334 -0.0434 -0.0434 -0.0361 -0.0361 -0.0109 -0.0109 0.0233 0.0233 0.1704 0.1704 0.2088 0.2088 0.2488 0.2488 0.2776 0.2776 0.2914 0.2914 0.3473 0.3473 0.3506 0.3506 1.9932 1.9932 2.0931 2.0931 2.1293 2.1293 2.1830 2.1830 2.1949 2.1949 2.2225 2.2225 2.3137 2.3137 2.3383 2.3383 4.3937 4.3937 4.4025 4.4025 4.4472 4.4472 4.7447 4.7447 4.8571 4.8571 5.0900 5.0900 5.1454 5.1454 5.3137 5.3137 5.3296 5.3296 5.4036 5.4036 5.4250 5.4250 5.4553 5.4553 5.4860 5.4860 5.5654 5.5654 5.5770 5.5770 5.6798 5.6798 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0762 ( 22870 PWs) bands (ev): -15.1912 -15.1912 -15.1641 -15.1641 -15.0487 -15.0487 -15.0230 -15.0230 -15.0098 -15.0098 -14.9807 -14.9807 -14.9036 -14.9036 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0.2898 0.2950 0.3538 0.3555 0.3623 0.3640 2.0071 2.0143 2.0480 2.0602 2.1538 2.1657 2.1815 2.1818 2.1871 2.1935 2.2054 2.2054 2.3257 2.3260 2.3384 2.3385 4.4061 4.4064 4.4262 4.4270 4.4688 4.4716 4.6107 4.6141 4.9709 4.9716 5.0745 5.0757 5.1590 5.1629 5.2650 5.2709 5.3447 5.3459 5.3532 5.3544 5.4074 5.4086 5.4169 5.4182 5.5450 5.5478 5.5789 5.5810 5.6146 5.6164 5.6615 5.6623 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1452-0.0000 ( 22868 PWs) bands (ev): -15.1616 -15.1616 -15.1077 -15.1076 -15.0743 -15.0743 -15.0551 -15.0551 -15.0125 -15.0125 -14.9654 -14.9654 -14.9457 -14.9457 -14.8966 -14.8966 -13.4056 -13.4055 -13.3826 -13.3826 -13.3275 -13.3274 -13.2859 -13.2859 -13.2292 -13.2292 -13.1932 -13.1931 -13.1726 -13.1726 -13.1469 -13.1469 -9.1021 -9.1021 -9.0003 -9.0003 -8.9857 -8.9857 -8.9122 -8.9122 -8.8884 -8.8883 -8.8458 -8.8457 -8.7669 -8.7669 -8.7628 -8.7627 -4.0835 -4.0832 -4.0789 -4.0784 -3.8721 -3.8715 -3.8341 -3.8324 -3.7446 -3.7438 -3.7305 -3.7300 -3.7048 -3.7043 -3.6996 -3.6986 -3.2024 -3.2007 -3.0853 -3.0846 -3.0385 -3.0376 -2.9815 -2.9811 -2.4315 -2.4306 -2.4139 -2.4082 -2.3112 -2.3110 -2.2627 -2.2576 -1.5325 -1.5300 -1.5091 -1.5087 -1.4408 -1.4357 -1.4157 -1.4127 -1.4066 -1.4004 -1.3069 -1.3056 -1.2958 -1.2957 -1.2612 -1.2542 -0.7605 -0.7583 -0.7276 -0.7097 -0.6833 -0.6772 -0.5949 -0.5752 -0.5646 -0.5608 -0.5322 -0.5274 -0.3814 -0.3643 -0.3606 -0.3549 -0.2876 -0.2781 -0.2614 -0.2422 -0.1863 -0.1761 -0.1622 -0.1488 -0.0661 -0.0649 -0.0214 -0.0171 -0.0025 0.0099 0.0501 0.0622 0.0799 0.0963 0.1086 0.1123 0.1230 0.1390 0.1697 0.2055 0.2185 0.2217 0.2408 0.2521 0.2661 0.2792 0.3011 0.3078 2.0567 2.0569 2.1127 2.1145 2.1558 2.1562 2.1864 2.1873 2.1979 2.2017 2.2129 2.2182 2.3182 2.3206 2.3245 2.3258 4.5466 4.5473 4.5643 4.5657 4.7352 4.7356 4.8689 4.8695 4.8825 4.8845 5.0356 5.0394 5.1721 5.1748 5.1889 5.1901 5.2254 5.2257 5.2653 5.2678 5.3165 5.3172 5.3645 5.3651 5.4643 5.4650 5.5307 5.5320 5.5402 5.5440 5.5719 5.5740 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1452 0.0762 ( 22864 PWs) bands (ev): -15.1521 -15.1520 -15.1273 -15.1273 -15.0674 -15.0674 -15.0543 -15.0543 -15.0038 -15.0038 -14.9790 -14.9790 -14.9290 -14.9290 -14.9060 -14.9060 -13.4020 -13.4020 -13.3915 -13.3915 -13.3116 -13.3116 -13.2906 -13.2906 -13.2287 -13.2287 -13.2125 -13.2125 -13.1581 -13.1580 -13.1483 -13.1483 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4.5788 4.6065 4.6075 4.7012 4.7016 4.7649 4.7680 4.9718 4.9728 5.0245 5.0273 5.1346 5.1367 5.1599 5.1609 5.2508 5.2514 5.2650 5.2654 5.3322 5.3349 5.3962 5.3967 5.4407 5.4411 5.4945 5.4977 5.5725 5.5732 5.5849 5.5864 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.0000-0.0000 ( 22864 PWs) bands (ev): -15.1163 -15.1163 -15.0722 -15.0722 -15.0150 -15.0150 -14.9751 -14.9751 -14.9701 -14.9700 -14.9190 -14.9190 -14.9091 -14.9090 -14.8646 -14.8646 -13.3642 -13.3642 -13.3289 -13.3288 -13.3052 -13.3052 -13.2563 -13.2563 -13.2082 -13.2082 -13.1679 -13.1678 -13.1551 -13.1551 -13.1228 -13.1227 -9.1220 -9.1220 -9.0594 -9.0594 -9.0104 -9.0101 -8.8964 -8.8964 -8.8953 -8.8951 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5.0796 5.0863 5.2174 5.2239 5.2860 5.2918 5.3138 5.3180 5.3389 5.3514 5.3702 5.3707 5.4508 5.4539 5.4778 5.4814 5.5469 5.5491 5.6013 5.6078 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.0000 0.0762 ( 22908 PWs) bands (ev): -15.1084 -15.1084 -15.0880 -15.0880 -14.9992 -14.9992 -14.9813 -14.9813 -14.9629 -14.9629 -14.9417 -14.9417 -14.8887 -14.8887 -14.8711 -14.8711 -13.3591 -13.3591 -13.3443 -13.3443 -13.2859 -13.2858 -13.2641 -13.2640 -13.2030 -13.2030 -13.1860 -13.1860 -13.1394 -13.1394 -13.1268 -13.1267 -9.1105 -9.1104 -9.0819 -9.0818 -8.9840 -8.9837 -8.9387 -8.9386 -8.8643 -8.8642 -8.8367 -8.8366 -8.7323 -8.7321 -8.6901 -8.6899 -4.0360 -4.0340 -4.0214 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5.3881 5.3902 5.4524 5.4551 5.4726 5.4784 5.5508 5.5546 5.5854 5.5906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1452-0.0000 ( 22885 PWs) bands (ev): -15.0842 -15.0842 -15.0451 -15.0451 -15.0162 -15.0162 -15.0038 -15.0037 -14.9687 -14.9686 -14.9335 -14.9335 -14.9170 -14.9170 -14.8842 -14.8842 -13.3504 -13.3503 -13.3333 -13.3332 -13.2859 -13.2859 -13.2615 -13.2614 -13.1950 -13.1950 -13.1764 -13.1763 -13.1547 -13.1546 -13.1370 -13.1369 -9.0750 -9.0749 -9.0176 -9.0173 -8.9983 -8.9982 -8.9145 -8.9142 -8.8869 -8.8867 -8.8395 -8.8393 -8.7972 -8.7970 -8.7350 -8.7348 -4.0601 -4.0589 -4.0490 -4.0485 -3.8997 -3.8989 -3.8574 -3.8564 -3.8070 -3.8048 -3.7647 -3.7630 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-0.9102 -0.9102 -0.7847 -0.7847 -0.7774 -0.7774 -0.6857 -0.6857 -0.6779 -0.6779 -0.6563 -0.6563 -0.6502 -0.6502 -0.4957 -0.4957 -0.4791 -0.4791 -0.4136 -0.4136 -0.3970 -0.3970 -0.2752 -0.2752 -0.2630 -0.2630 -0.1901 -0.1901 -0.1804 -0.1804 -0.0065 -0.0065 0.0068 0.0068 0.0427 0.0427 0.0541 0.0541 0.1391 0.1391 0.1653 0.1653 0.2001 0.2001 0.2164 0.2164 2.1217 2.1217 2.1252 2.1252 2.2046 2.2046 2.2105 2.2105 2.2828 2.2828 2.2841 2.2841 2.3494 2.3494 2.3505 2.3505 4.6622 4.6622 4.6648 4.6648 4.7621 4.7621 4.7645 4.7645 4.9376 4.9376 4.9433 4.9433 5.0143 5.0143 5.0224 5.0224 5.1414 5.1414 5.1462 5.1462 5.2253 5.2253 5.2327 5.2327 5.3718 5.3718 5.3742 5.3742 5.5141 5.5141 5.5164 5.5164 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 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-0.6679 -0.6399 -0.6399 -0.6357 -0.6357 -0.4757 -0.4757 -0.4599 -0.4599 -0.4161 -0.4161 -0.4003 -0.4003 -0.2562 -0.2562 -0.2501 -0.2501 -0.2066 -0.2066 -0.2004 -0.2004 0.0074 0.0074 0.0207 0.0207 0.0421 0.0421 0.0526 0.0526 0.1417 0.1417 0.1644 0.1644 0.1842 0.1842 0.2001 0.2001 2.1423 2.1423 2.1457 2.1457 2.1853 2.1853 2.1895 2.1895 2.2933 2.2933 2.2950 2.2950 2.3384 2.3384 2.3394 2.3394 4.6807 4.6807 4.6828 4.6828 4.7368 4.7368 4.7390 4.7390 4.9584 4.9584 4.9649 4.9649 5.0063 5.0063 5.0133 5.0133 5.1359 5.1359 5.1388 5.1388 5.2207 5.2207 5.2248 5.2248 5.4002 5.4002 5.4019 5.4019 5.4937 5.4937 5.4956 5.4956 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 3.0900 ev ! total energy = -721.25682159 Ry Harris-Foulkes estimate = -721.25682160 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.26627394 Ry hartree contribution = 133.06017534 Ry xc contribution = -213.10272970 Ry ewald contribution = -496.94799330 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SCl2.save init_run : 13.11s CPU 8.71s WALL ( 1 calls) electrons : 393.82s CPU 287.06s WALL ( 1 calls) Called by init_run: wfcinit : 10.99s CPU 7.37s WALL ( 1 calls) potinit : 0.31s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 296.58s CPU 235.13s WALL ( 11 calls) sum_band : 85.33s CPU 44.63s WALL ( 11 calls) v_of_rho : 0.58s CPU 0.29s WALL ( 11 calls) v_h : 0.03s CPU 0.01s WALL ( 11 calls) v_xc : 0.55s CPU 0.28s WALL ( 11 calls) newd : 11.46s CPU 7.06s WALL ( 11 calls) mix_rho : 0.66s CPU 0.37s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.11s CPU 1.64s WALL ( 276 calls) cegterg : 256.41s CPU 214.36s WALL ( 132 calls) Called by sum_band: sum_band:bec : 13.30s CPU 6.73s WALL ( 132 calls) addusdens : 5.28s CPU 3.41s WALL ( 11 calls) Called by *egterg: h_psi : 166.54s CPU 123.96s WALL ( 454 calls) s_psi : 31.62s CPU 31.47s WALL ( 454 calls) g_psi : 0.42s CPU 0.48s WALL ( 310 calls) cdiaghg : 23.92s CPU 24.31s WALL ( 430 calls) cegterg:over : 13.60s CPU 13.56s WALL ( 310 calls) cegterg:upda : 11.95s CPU 11.98s WALL ( 310 calls) cegterg:last : 4.72s CPU 4.72s WALL ( 132 calls) cdiaghg:chol : 1.52s CPU 1.61s WALL ( 430 calls) cdiaghg:inve : 1.12s CPU 1.17s WALL ( 430 calls) cdiaghg:para : 2.30s CPU 2.25s WALL ( 860 calls) Called by h_psi: h_psi:vloc : 112.56s CPU 70.75s WALL ( 454 calls) h_psi:vnl : 52.43s CPU 51.97s WALL ( 454 calls) add_vuspsi : 26.94s CPU 27.05s WALL ( 454 calls) General routines calbec : 53.37s CPU 39.11s WALL ( 586 calls) fft : 1.41s CPU 0.72s WALL ( 335 calls) ffts : 0.18s CPU 0.09s WALL ( 88 calls) fftw : 137.50s CPU 81.71s WALL ( 320800 calls) interpolate : 0.34s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 45.48s CPU 32.00s WALL ( 321223 calls) PWSCF : 6m55.87s CPU 5m12.09s WALL This run was terminated on: 0:33:48 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=