Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36: 8 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 112 112 30 7345 7345 1016 Max 113 113 31 7349 7349 1020 Sum 4051 4051 1089 264489 264489 36647 bravais-lattice index = 14 lattice parameter (alat) = 8.5336 a.u. unit-cell volume = 1873.3822 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.533625 celldm(2)= 1.693122 celldm(3)= 1.780482 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 1.693122 0.000000 ) a(3) = ( 0.000000 0.000000 1.780482 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.590625 -0.000000 ) b(3) = ( 0.000000 0.000000 0.561646 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Sr 10.00 87.62000 Sr( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8465610 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8902409 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8465610 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8902409 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8465610 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8902409 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8465610 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8902409 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1872152), wk = 0.0444444 k( 3) = ( 0.0000000 0.1968750 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1968750 0.1872152), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1872152), wk = 0.0888889 k( 7) = ( 0.2000000 0.1968750 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1968750 0.1872152), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1872152), wk = 0.0888889 k( 11) = ( 0.4000000 0.1968750 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1968750 0.1872152), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 264489 G-vectors FFT dimensions: ( 60, 96, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.42 Mb ( 1846, 86) NL pseudopotentials 3.49 Mb ( 923, 248) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7346) G-vector shells 0.03 Mb ( 3572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.69 Mb ( 1846, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 71.95026, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 80.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.03E-04, avg # of iterations = 5.1 total cpu time spent up to now is 29.4 secs total energy = -422.87551188 Ry Harris-Foulkes estimate = -423.08461278 Ry estimated scf accuracy < 0.36364224 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 4.3 total cpu time spent up to now is 41.1 secs total energy = -422.95462117 Ry Harris-Foulkes estimate = -423.06230501 Ry estimated scf accuracy < 0.19839248 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 2.8 total cpu time spent up to now is 50.9 secs total energy = -423.00065015 Ry Harris-Foulkes estimate = -423.00215301 Ry estimated scf accuracy < 0.00548369 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-06, avg # of iterations = 10.9 total cpu time spent up to now is 66.3 secs total energy = -423.00229219 Ry Harris-Foulkes estimate = -423.00306163 Ry estimated scf accuracy < 0.00193772 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 3.6 total cpu time spent up to now is 76.4 secs total energy = -423.00257533 Ry Harris-Foulkes estimate = -423.00259957 Ry estimated scf accuracy < 0.00005381 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 87.6 secs total energy = -423.00259069 Ry Harris-Foulkes estimate = -423.00259107 Ry estimated scf accuracy < 0.00000165 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.4 total cpu time spent up to now is 99.3 secs total energy = -423.00259119 Ry Harris-Foulkes estimate = -423.00259130 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 108.9 secs total energy = -423.00259121 Ry Harris-Foulkes estimate = -423.00259123 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 2.2 total cpu time spent up to now is 118.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33045 PWs) bands (ev): -39.4262 -39.4262 -39.4261 -39.4261 -39.4248 -39.4248 -39.4248 -39.4248 -28.5614 -28.5614 -28.5494 -28.5494 -28.5436 -28.5436 -28.5319 -28.5319 -11.4541 -11.4541 -11.4216 -11.4216 -11.4030 -11.4030 -11.3339 -11.3339 -10.3867 -10.3867 -10.3642 -10.3642 -10.3438 -10.3438 -10.2624 -10.2624 -10.2123 -10.2123 -10.1829 -10.1829 -10.1650 -10.1650 -10.1565 -10.1565 -3.3794 -3.3794 -2.8694 -2.8694 -2.7163 -2.7163 -2.6542 -2.6542 3.2174 3.2174 3.4296 3.4296 4.4617 4.4617 4.7228 4.7228 4.7697 4.7697 5.1447 5.1447 5.1997 5.1997 5.4007 5.4007 5.5619 5.5619 6.2348 6.2348 6.4823 6.4823 6.5681 6.5681 7.5639 7.5639 7.9748 7.9748 8.3240 8.3240 8.7023 8.7023 8.8370 8.8370 8.8776 8.8776 9.0772 9.0772 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 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 0.1872 ( 33063 PWs) bands (ev): -39.4262 -39.4262 -39.4262 -39.4262 -39.4248 -39.4248 -39.4248 -39.4248 -28.5594 -28.5594 -28.5542 -28.5542 -28.5389 -28.5389 -28.5339 -28.5339 -11.4487 -11.4487 -11.4353 -11.4353 -11.3796 -11.3796 -11.3479 -11.3479 -10.3819 -10.3819 -10.3722 -10.3722 -10.3191 -10.3191 -10.2778 -10.2778 -10.2098 -10.2098 -10.1926 -10.1926 -10.1639 -10.1639 -10.1602 -10.1602 -3.2524 -3.2524 -2.9891 -2.9891 -2.7187 -2.7187 -2.6783 -2.6783 3.3876 3.3876 3.9879 3.9879 4.0484 4.0484 4.6214 4.6214 4.9271 4.9271 5.1946 5.1946 5.2225 5.2225 5.2818 5.2818 5.5057 5.5057 5.6390 5.6390 5.9825 5.9825 6.1767 6.1767 7.7486 7.7486 8.0661 8.0661 8.5334 8.5334 9.1746 9.1746 9.3109 9.3109 9.4463 9.4463 9.5965 9.5965 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 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 0.1969-0.0000 ( 33055 PWs) bands (ev): -39.4262 -39.4262 -39.4261 -39.4261 -39.4248 -39.4248 -39.4248 -39.4248 -28.5569 -28.5569 -28.5481 -28.5481 -28.5450 -28.5450 -28.5363 -28.5363 -11.4387 -11.4387 -11.4137 -11.4137 -11.3960 -11.3960 -11.3527 -11.3527 -10.3591 -10.3591 -10.3435 -10.3435 -10.3151 -10.3151 -10.2679 -10.2679 -10.2230 -10.2230 -10.2132 -10.2132 -10.1960 -10.1960 -10.1773 -10.1773 -3.2176 -3.2176 -2.8728 -2.8728 -2.8256 -2.8256 -2.7346 -2.7346 3.5152 3.5152 3.7156 3.7156 3.9348 3.9348 4.8829 4.8829 5.0903 5.0903 5.2646 5.2646 5.3193 5.3193 5.3714 5.3714 5.5541 5.5541 5.6821 5.6821 5.9847 5.9847 6.1410 6.1410 7.8676 7.8676 8.3812 8.3812 8.5248 8.5248 8.9234 8.9234 8.9407 8.9407 8.9975 8.9975 9.3707 9.3707 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 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 0.1969 0.1872 ( 33094 PWs) bands (ev): -39.4262 -39.4262 -39.4262 -39.4262 -39.4248 -39.4248 -39.4248 -39.4248 -28.5555 -28.5555 -28.5517 -28.5517 -28.5415 -28.5415 -28.5378 -28.5378 -11.4325 -11.4325 -11.4204 -11.4204 -11.3842 -11.3842 -11.3629 -11.3629 -10.3514 -10.3514 -10.3417 -10.3417 -10.3048 -10.3048 -10.2769 -10.2769 -10.2259 -10.2259 -10.2202 -10.2202 -10.1930 -10.1930 -10.1846 -10.1846 -3.1215 -3.1215 -2.9311 -2.9311 -2.8277 -2.8277 -2.7759 -2.7759 3.7435 3.7435 3.8651 3.8651 3.9762 3.9762 4.6600 4.6600 4.9116 4.9116 5.1632 5.1632 5.2444 5.2444 5.3081 5.3081 5.5612 5.5612 5.6861 5.6861 5.8564 5.8564 6.0485 6.0485 7.8957 7.8957 8.2138 8.2138 8.7033 8.7033 8.8459 8.8459 9.2782 9.2782 9.3020 9.3020 9.5862 9.5863 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 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 = 0.2000-0.0000-0.0000 ( 33083 PWs) bands (ev): -39.4260 -39.4260 -39.4260 -39.4260 -39.4249 -39.4249 -39.4249 -39.4249 -28.5593 -28.5593 -28.5496 -28.5496 -28.5417 -28.5417 -28.5322 -28.5322 -11.4534 -11.4534 -11.4268 -11.4268 -11.4043 -11.4043 -11.3489 -11.3489 -10.3806 -10.3806 -10.3770 -10.3770 -10.3301 -10.3301 -10.2783 -10.2783 -10.2356 -10.2356 -10.2127 -10.2127 -10.1657 -10.1657 -10.1605 -10.1605 -3.2216 -3.2216 -2.7918 -2.7918 -2.7419 -2.7419 -2.6943 -2.6943 3.5127 3.5127 3.5738 3.5738 4.3298 4.3298 4.6078 4.6078 4.8260 4.8260 4.8444 4.8444 5.0516 5.0516 5.1206 5.1206 5.1887 5.1887 5.4113 5.4113 5.9032 5.9032 6.1733 6.1733 8.2343 8.2343 8.5708 8.5708 8.5795 8.5795 8.7073 8.7073 9.0431 9.0431 9.2691 9.2691 9.6283 9.6284 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 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 = 0.2000-0.0000 0.1872 ( 33056 PWs) bands (ev): -39.4260 -39.4260 -39.4260 -39.4260 -39.4249 -39.4249 -39.4249 -39.4249 -28.5576 -28.5576 -28.5532 -28.5532 -28.5382 -28.5382 -28.5339 -28.5339 -11.4489 -11.4489 -11.4373 -11.4373 -11.3865 -11.3865 -11.3606 -11.3606 -10.3777 -10.3777 -10.3753 -10.3753 -10.3209 -10.3209 -10.2929 -10.2929 -10.2308 -10.2308 -10.2158 -10.2158 -10.1656 -10.1656 -10.1625 -10.1625 -3.1169 -3.1169 -2.8968 -2.8968 -2.7399 -2.7399 -2.7103 -2.7103 3.6583 3.6583 3.9482 3.9482 4.2645 4.2645 4.4969 4.4969 4.5204 4.5204 4.8030 4.8030 4.9263 4.9263 5.0909 5.0909 5.3062 5.3062 5.5308 5.5308 5.6799 5.6799 5.9201 5.9201 8.1098 8.1098 8.4520 8.4520 8.6575 8.6575 9.1371 9.1371 9.3596 9.3596 9.6499 9.6500 9.6757 9.6758 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 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 = 0.2000 0.1969-0.0000 ( 33090 PWs) bands (ev): -39.4260 -39.4260 -39.4260 -39.4260 -39.4249 -39.4249 -39.4249 -39.4249 -28.5549 -28.5549 -28.5461 -28.5461 -28.5453 -28.5453 -28.5366 -28.5366 -11.4387 -11.4387 -11.4143 -11.4143 -11.4037 -11.4037 -11.3654 -11.3654 -10.3562 -10.3562 -10.3474 -10.3474 -10.3037 -10.3037 -10.2875 -10.2875 -10.2415 -10.2415 -10.2243 -10.2243 -10.2106 -10.2106 -10.1895 -10.1895 -3.0995 -3.0995 -2.8493 -2.8493 -2.7753 -2.7753 -2.7373 -2.7373 3.7239 3.7239 3.8476 3.8476 4.0753 4.0753 4.4992 4.4992 4.7181 4.7181 4.8235 4.8235 5.1435 5.1435 5.2203 5.2203 5.3794 5.3794 5.4664 5.4664 5.7069 5.7069 5.8462 5.8462 8.5110 8.5110 8.5543 8.5543 8.5781 8.5781 8.6589 8.6589 8.8434 8.8434 9.2790 9.2790 9.5076 9.5076 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 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 = 0.2000 0.1969 0.1872 ( 33049 PWs) bands (ev): -39.4260 -39.4260 -39.4260 -39.4260 -39.4249 -39.4249 -39.4249 -39.4249 -28.5536 -28.5536 -28.5501 -28.5501 -28.5412 -28.5412 -28.5379 -28.5379 -11.4336 -11.4336 -11.4224 -11.4224 -11.3921 -11.3921 -11.3739 -11.3739 -10.3499 -10.3499 -10.3458 -10.3458 -10.3025 -10.3025 -10.2901 -10.2901 -10.2437 -10.2437 -10.2328 -10.2328 -10.2028 -10.2028 -10.1941 -10.1941 -3.0217 -3.0217 -2.8732 -2.8732 -2.8008 -2.8008 -2.7702 -2.7702 3.8402 3.8402 3.9439 3.9439 4.0222 4.0222 4.2850 4.2850 4.8284 4.8284 4.9262 4.9262 5.0399 5.0399 5.2019 5.2019 5.3651 5.3651 5.5114 5.5114 5.5626 5.5626 5.8452 5.8452 8.3483 8.3483 8.4448 8.4448 8.5044 8.5044 8.7472 8.7472 9.0376 9.0376 9.5217 9.5217 9.6092 9.6092 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 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 = 0.4000-0.0000-0.0000 ( 33106 PWs) bands (ev): -39.4257 -39.4257 -39.4256 -39.4256 -39.4252 -39.4252 -39.4252 -39.4252 -28.5548 -28.5548 -28.5511 -28.5511 -28.5374 -28.5374 -28.5337 -28.5337 -11.4496 -11.4496 -11.4394 -11.4394 -11.4011 -11.4011 -11.3803 -11.3803 -10.3871 -10.3871 -10.3773 -10.3773 -10.3125 -10.3125 -10.2877 -10.2877 -10.2833 -10.2833 -10.2589 -10.2589 -10.1683 -10.1683 -10.1660 -10.1660 -2.8941 -2.8941 -2.7833 -2.7833 -2.7648 -2.7648 -2.7146 -2.7146 3.5639 3.5639 3.9041 3.9041 3.9954 3.9954 4.3613 4.3613 4.4323 4.4323 4.5948 4.5948 4.9432 4.9432 5.0804 5.0804 5.1152 5.1152 5.2092 5.2092 5.4124 5.4124 5.5458 5.5458 8.2263 8.2263 8.5277 8.5277 8.5372 8.5372 9.1884 9.1884 9.5391 9.5391 9.6070 9.6070 9.6862 9.6862 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 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 = 0.4000-0.0000 0.1872 ( 33088 PWs) bands (ev): -39.4256 -39.4256 -39.4256 -39.4256 -39.4252 -39.4252 -39.4252 -39.4252 -28.5540 -28.5540 -28.5522 -28.5522 -28.5363 -28.5363 -28.5345 -28.5345 -11.4477 -11.4477 -11.4426 -11.4426 -11.3961 -11.3961 -11.3857 -11.3857 -10.3810 -10.3810 -10.3749 -10.3749 -10.3257 -10.3257 -10.3168 -10.3168 -10.2577 -10.2577 -10.2492 -10.2492 -10.1673 -10.1673 -10.1655 -10.1655 -2.8909 -2.8909 -2.8418 -2.8418 -2.7286 -2.7286 -2.6969 -2.6969 3.4012 3.4012 3.5474 3.5474 4.2895 4.2895 4.5198 4.5198 4.5908 4.5908 4.7907 4.7907 4.9850 4.9850 5.0518 5.0518 5.1921 5.1921 5.2210 5.2210 5.3365 5.3365 5.4460 5.4460 7.7732 7.7732 7.9890 7.9890 8.8170 8.8170 9.0125 9.0125 9.5363 9.5363 9.6263 9.6263 9.9329 9.9329 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 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 = 0.4000 0.1969-0.0000 ( 33079 PWs) bands (ev): -39.4256 -39.4256 -39.4256 -39.4256 -39.4252 -39.4252 -39.4252 -39.4252 -28.5505 -28.5505 -28.5468 -28.5468 -28.5417 -28.5417 -28.5381 -28.5381 -11.4351 -11.4351 -11.4219 -11.4219 -11.4102 -11.4102 -11.3922 -11.3922 -10.3596 -10.3596 -10.3450 -10.3450 -10.3086 -10.3086 -10.2878 -10.2878 -10.2797 -10.2797 -10.2633 -10.2633 -10.2105 -10.2105 -10.2059 -10.2059 -2.8609 -2.8609 -2.8008 -2.8008 -2.7609 -2.7609 -2.7288 -2.7288 3.8264 3.8264 3.9496 3.9496 4.0308 4.0308 4.1267 4.1267 4.3605 4.3605 4.7273 4.7273 4.9117 4.9117 4.9831 4.9831 5.2167 5.2167 5.2528 5.2528 5.3207 5.3207 5.4972 5.4972 8.3302 8.3302 8.4654 8.4654 8.4900 8.4900 8.7158 8.7158 9.2646 9.2646 9.7302 9.7302 9.8000 9.8000 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 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 = 0.4000 0.1969 0.1872 ( 33065 PWs) bands (ev): -39.4256 -39.4256 -39.4256 -39.4256 -39.4252 -39.4252 -39.4252 -39.4252 -28.5498 -28.5498 -28.5480 -28.5480 -28.5405 -28.5405 -28.5388 -28.5388 -11.4328 -11.4328 -11.4266 -11.4266 -11.4050 -11.4050 -11.3964 -11.3964 -10.3563 -10.3563 -10.3494 -10.3494 -10.3126 -10.3126 -10.3048 -10.3048 -10.2650 -10.2650 -10.2576 -10.2576 -10.2071 -10.2071 -10.2048 -10.2048 -2.8502 -2.8502 -2.8100 -2.8100 -2.7625 -2.7625 -2.7305 -2.7305 3.5933 3.5933 3.6582 3.6582 4.0109 4.0109 4.0767 4.0767 4.7489 4.7489 4.9755 4.9755 5.0536 5.0536 5.1610 5.1610 5.1944 5.1944 5.2671 5.2671 5.3985 5.3985 5.4980 5.4980 7.9939 7.9939 8.1925 8.1925 8.4883 8.4883 8.5654 8.5654 9.3195 9.3195 9.5119 9.5119 9.7480 9.7480 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 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 6.8717 ev ! total energy = -423.00259122 Ry Harris-Foulkes estimate = -423.00259122 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.83582183 Ry hartree contribution = 61.92444329 Ry xc contribution = -134.50824817 Ry ewald contribution = -261.58296451 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrLiAs.save init_run : 4.96s CPU 5.13s WALL ( 1 calls) electrons : 107.06s CPU 111.16s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.33s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 92.29s CPU 95.09s WALL ( 10 calls) sum_band : 13.22s CPU 13.85s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 1.40s CPU 2.08s WALL ( 10 calls) mix_rho : 0.11s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.64s WALL ( 252 calls) cegterg : 84.90s CPU 87.55s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.66s WALL ( 120 calls) addusdens : 1.22s CPU 1.78s WALL ( 10 calls) Called by *egterg: h_psi : 59.23s CPU 59.63s WALL ( 653 calls) s_psi : 4.62s CPU 4.58s WALL ( 653 calls) g_psi : 0.24s CPU 0.23s WALL ( 521 calls) cdiaghg : 8.52s CPU 8.64s WALL ( 629 calls) cegterg:over : 5.54s CPU 5.54s WALL ( 521 calls) cegterg:upda : 5.95s CPU 5.95s WALL ( 521 calls) cegterg:last : 1.65s CPU 1.65s WALL ( 120 calls) cdiaghg:chol : 0.51s CPU 0.51s WALL ( 629 calls) cdiaghg:inve : 0.35s CPU 0.36s WALL ( 629 calls) cdiaghg:para : 0.62s CPU 0.67s WALL ( 1258 calls) Called by h_psi: h_psi:vloc : 49.46s CPU 49.78s WALL ( 653 calls) h_psi:vnl : 9.16s CPU 9.20s WALL ( 653 calls) add_vuspsi : 4.58s CPU 4.60s WALL ( 653 calls) General routines calbec : 6.02s CPU 6.07s WALL ( 773 calls) fft : 0.31s CPU 0.35s WALL ( 192 calls) fftw : 54.66s CPU 55.12s WALL ( 136400 calls) Parallel routines fft_scatter : 16.46s CPU 16.50s WALL ( 136592 calls) PWSCF : 1m57.88s CPU 2m 4.65s WALL This run was terminated on: 19:38:13 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=