Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 7:53 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 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 29 29 8 1941 1941 304 Max 31 31 9 1954 1954 313 Sum 953 953 281 62363 62363 9869 bravais-lattice index = 14 lattice parameter (alat) = 7.7409 a.u. unit-cell volume = 1305.1097 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 7.740873 celldm(2)= 1.000000 celldm(3)= 2.813763 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.006905 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.006905 0.999976 0.000000 ) a(3) = ( 0.000000 0.000000 2.813763 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.006905 -0.000000 ) b(2) = ( 0.000000 1.000024 -0.000000 ) b(3) = ( 0.000000 0.000000 0.355396 ) PseudoPot. # 1 for S read from file: /home/autes/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 La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) La 3.00 138.90550 La( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5034524 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4999881 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1184653), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666706 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666706 0.1184653), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333413 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333413 0.1184653), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000119 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000119 0.1184653), wk = 0.0185185 k( 9) = ( 0.1666667 0.0011508 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0011508 0.1184653), wk = 0.0370370 k( 11) = ( 0.1666667 0.1678215 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1678215 0.1184653), wk = 0.0370370 k( 13) = ( 0.1666667 0.3344921 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3344921 0.1184653), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4988611 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4988611 0.1184653), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3321905 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3321905 0.1184653), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1655198 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1655198 0.1184653), wk = 0.0370370 k( 21) = ( 0.3333333 0.0023017 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0023017 0.1184653), wk = 0.0370370 k( 23) = ( 0.3333333 0.1689723 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1689723 0.1184653), wk = 0.0370370 k( 25) = ( 0.3333333 0.3356429 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3356429 0.1184653), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4977103 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4977103 0.1184653), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3310396 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3310396 0.1184653), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1643690 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1643690 0.1184653), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0034525 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0034525 0.1184653), wk = 0.0185185 k( 35) = ( -0.5000000 0.1632182 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1632182 0.1184653), wk = 0.0370370 k( 37) = ( -0.5000000 0.3298888 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3298888 0.1184653), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5034644 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5034644 0.1184653), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 62363 G-vectors FFT dimensions: ( 36, 36, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 544, 26) NL pseudopotentials 0.53 Mb ( 272, 128) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1954) G-vector shells 0.01 Mb ( 992) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 544, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.10 Mb ( 128, 2, 26) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 17.98274, renormalised to 18.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 46.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 9.9 secs total energy = -52.61479127 Ry Harris-Foulkes estimate = -52.86769308 Ry estimated scf accuracy < 0.57810320 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 2.8 total cpu time spent up to now is 13.9 secs total energy = -52.71707518 Ry Harris-Foulkes estimate = -52.72850931 Ry estimated scf accuracy < 0.03986482 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 6.0 total cpu time spent up to now is 19.5 secs total energy = -52.73131222 Ry Harris-Foulkes estimate = -52.73158709 Ry estimated scf accuracy < 0.00712795 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 4.6 total cpu time spent up to now is 23.9 secs total energy = -52.73260462 Ry Harris-Foulkes estimate = -52.73219728 Ry estimated scf accuracy < 0.00223001 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 4.5 total cpu time spent up to now is 28.4 secs total energy = -52.73298020 Ry Harris-Foulkes estimate = -52.73302804 Ry estimated scf accuracy < 0.00032557 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 5.5 total cpu time spent up to now is 34.5 secs total energy = -52.73316088 Ry Harris-Foulkes estimate = -52.73315315 Ry estimated scf accuracy < 0.00005056 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 3.5 total cpu time spent up to now is 38.7 secs total energy = -52.73317381 Ry Harris-Foulkes estimate = -52.73317200 Ry estimated scf accuracy < 0.00000677 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 4.1 total cpu time spent up to now is 43.3 secs total energy = -52.73317655 Ry Harris-Foulkes estimate = -52.73317599 Ry estimated scf accuracy < 0.00000197 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.8 total cpu time spent up to now is 47.4 secs total energy = -52.73317718 Ry Harris-Foulkes estimate = -52.73317722 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 4.3 total cpu time spent up to now is 52.4 secs total energy = -52.73317729 Ry Harris-Foulkes estimate = -52.73317730 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 3.6 total cpu time spent up to now is 56.9 secs total energy = -52.73317731 Ry Harris-Foulkes estimate = -52.73317731 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-11, avg # of iterations = 4.0 total cpu time spent up to now is 61.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7841 PWs) bands (ev): -11.1465 -11.1465 -10.7221 -10.7221 -2.1645 -2.1645 -0.9555 -0.9555 -0.8612 -0.8612 -0.8110 -0.8110 0.1148 0.1148 0.2400 0.2400 1.0700 1.0700 1.6400 1.6400 2.0899 2.0899 3.5617 3.5617 4.0685 4.0686 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1185 ( 7829 PWs) bands (ev): -11.1465 -11.1465 -10.7221 -10.7221 -2.1644 -2.1644 -0.9559 -0.9557 -0.8704 -0.8702 -0.8119 -0.8119 0.1146 0.1147 0.2400 0.2400 1.0701 1.0701 1.6397 1.6397 2.3554 2.3568 3.0825 3.0851 4.0688 4.0690 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 7810 PWs) bands (ev): -11.0232 -11.0222 -10.6404 -10.6390 -2.0500 -2.0495 -1.8008 -1.7958 -1.1306 -1.1259 -0.7173 -0.7014 -0.4974 -0.4961 -0.4041 -0.3871 1.8252 1.8317 2.2250 2.2264 2.3559 2.3639 3.7002 3.7038 3.8697 3.8806 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1185 ( 7793 PWs) bands (ev): -11.0232 -11.0222 -10.6404 -10.6390 -2.0499 -2.0493 -1.8024 -1.7975 -1.1306 -1.1260 -0.7171 -0.7012 -0.5040 -0.5024 -0.4046 -0.3873 1.8252 1.8317 2.3118 2.3199 2.5142 2.5159 3.2353 3.2391 3.8693 3.8748 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 7787 PWs) bands (ev): -10.7386 -10.7376 -10.4971 -10.4955 -2.5526 -2.5522 -1.9526 -1.9518 -1.6924 -1.6919 -1.5450 -1.5448 -1.2459 -1.2436 -0.7000 -0.6975 2.5942 2.5945 3.1225 3.1243 3.6822 3.6904 3.8551 3.8602 4.0081 4.0200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1185 ( 7786 PWs) bands (ev): -10.7386 -10.7376 -10.4971 -10.4955 -2.5532 -2.5528 -1.9528 -1.9520 -1.6922 -1.6917 -1.5450 -1.5448 -1.2459 -1.2436 -0.7032 -0.7006 2.7591 2.7598 3.1346 3.1365 3.6267 3.6332 3.6867 3.6937 3.9258 3.9707 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 0.4807 0.4688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7772 PWs) bands (ev): -10.5060 -10.5060 -10.5057 -10.5057 -2.6358 -2.6358 -2.6354 -2.6354 -1.6538 -1.6538 -1.6532 -1.6532 -1.2184 -1.2184 -1.2169 -1.2169 3.0068 3.0069 3.0080 3.0080 4.3077 4.3083 4.3109 4.3110 4.4566 4.4573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1185 ( 7782 PWs) bands (ev): -10.5060 -10.5060 -10.5057 -10.5057 -2.6360 -2.6360 -2.6357 -2.6357 -1.6538 -1.6538 -1.6532 -1.6532 -1.2190 -1.2190 -1.2175 -1.2175 3.0787 3.0787 3.0800 3.0800 4.1568 4.1572 4.1575 4.1579 4.4543 4.4554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0012-0.0000 ( 7810 PWs) bands (ev): -11.0232 -11.0222 -10.6404 -10.6390 -2.0500 -2.0495 -1.8008 -1.7958 -1.1306 -1.1259 -0.7173 -0.7014 -0.4974 -0.4961 -0.4041 -0.3871 1.8252 1.8317 2.2250 2.2264 2.3559 2.3639 3.7002 3.7038 3.8697 3.8806 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0012 0.1185 ( 7793 PWs) bands (ev): -11.0232 -11.0222 -10.6404 -10.6390 -2.0499 -2.0493 -1.8024 -1.7975 -1.1306 -1.1260 -0.7171 -0.7012 -0.5040 -0.5024 -0.4046 -0.3873 1.8252 1.8317 2.3118 2.3199 2.5142 2.5159 3.2353 3.2391 3.8693 3.8748 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1678-0.0000 ( 7792 PWs) bands (ev): -10.9305 -10.9305 -10.5924 -10.5924 -1.9674 -1.9674 -1.8621 -1.8621 -1.4662 -1.4662 -1.4133 -1.4133 -0.6424 -0.6424 -0.2999 -0.2999 2.2977 2.2977 2.3701 2.3701 2.9305 2.9305 3.8281 3.8281 4.1141 4.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1678 0.1185 ( 7793 PWs) bands (ev): -10.9305 -10.9305 -10.5924 -10.5924 -1.9673 -1.9673 -1.8634 -1.8634 -1.4662 -1.4662 -1.4131 -1.4131 -0.6475 -0.6475 -0.3000 -0.3000 2.2992 2.2992 2.5906 2.5910 2.9291 2.9291 3.3763 3.3781 4.0980 4.0992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3345-0.0000 ( 7804 PWs) bands (ev): -10.7334 -10.7330 -10.5315 -10.5313 -2.3175 -2.3170 -2.2770 -2.2770 -1.6311 -1.6285 -1.4916 -1.4916 -0.8565 -0.8545 -0.7796 -0.7773 2.6671 2.6673 2.9025 2.9028 3.6961 3.6995 3.8800 3.8822 4.2875 4.2902 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3345 0.1185 ( 7795 PWs) bands (ev): -10.7334 -10.7330 -10.5315 -10.5313 -2.3176 -2.3171 -2.2774 -2.2774 -1.6311 -1.6285 -1.4914 -1.4914 -0.8587 -0.8566 -0.7801 -0.7778 2.8038 2.8040 2.9138 2.9141 3.6646 3.6666 3.6980 3.7006 4.1763 4.1798 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 0.0336 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4989 0.0000 ( 7793 PWs) bands (ev): -10.5758 -10.5745 -10.5727 -10.5709 -2.5404 -2.5398 -2.5071 -2.5070 -1.4998 -1.4987 -1.4768 -1.4764 -1.0220 -1.0217 -0.9955 -0.9950 2.8309 2.8328 2.8728 2.8738 3.6816 3.6822 3.7621 3.7646 4.4424 4.4469 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 0.0047 0.0041 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4989 0.1185 ( 7793 PWs) bands (ev): -10.5758 -10.5745 -10.5727 -10.5709 -2.5406 -2.5400 -2.5073 -2.5072 -1.4998 -1.4987 -1.4768 -1.4764 -1.0228 -1.0225 -0.9963 -0.9957 2.8733 2.8760 2.9152 2.9173 3.6507 3.6530 3.7158 3.7198 4.4292 4.4370 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3322 0.0000 ( 7776 PWs) bands (ev): -10.7466 -10.7440 -10.5412 -10.5378 -2.3052 -2.3052 -2.2684 -2.2674 -1.6100 -1.6075 -1.5001 -1.4990 -0.8322 -0.8320 -0.7531 -0.7491 2.6524 2.6533 2.9118 2.9123 3.6718 3.6750 3.8698 3.8710 4.2614 4.2773 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 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3322 0.1185 ( 7792 PWs) bands (ev): -10.7466 -10.7440 -10.5412 -10.5378 -2.3054 -2.3054 -2.2688 -2.2678 -1.6100 -1.6075 -1.4999 -1.4988 -0.8345 -0.8343 -0.7536 -0.7496 2.7879 2.7912 2.9208 2.9238 3.6453 3.6518 3.6734 3.6787 4.1772 4.1863 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 0.1005 0.0806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1655-0.0000 ( 7797 PWs) bands (ev): -10.9418 -10.9395 -10.6029 -10.5999 -1.9796 -1.9772 -1.8335 -1.8240 -1.4621 -1.4485 -1.3994 -1.3985 -0.6424 -0.6414 -0.2632 -0.2548 2.2601 2.2682 2.3671 2.3672 2.8762 2.8903 3.8128 3.8187 4.1122 4.1286 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1655 0.1185 ( 7795 PWs) bands (ev): -10.9417 -10.9395 -10.6029 -10.5999 -1.9796 -1.9772 -1.8348 -1.8253 -1.4621 -1.4486 -1.3992 -1.3983 -0.6474 -0.6464 -0.2633 -0.2549 2.2613 2.2695 2.5881 2.5890 2.8750 2.8890 3.3663 3.3694 4.1066 4.1119 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0023-0.0000 ( 7787 PWs) bands (ev): -10.7386 -10.7376 -10.4971 -10.4955 -2.5526 -2.5522 -1.9526 -1.9518 -1.6924 -1.6919 -1.5450 -1.5448 -1.2459 -1.2436 -0.7000 -0.6975 2.5942 2.5945 3.1225 3.1243 3.6822 3.6904 3.8551 3.8602 4.0081 4.0200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0023 0.1185 ( 7786 PWs) bands (ev): -10.7386 -10.7376 -10.4971 -10.4955 -2.5532 -2.5528 -1.9528 -1.9520 -1.6922 -1.6917 -1.5450 -1.5448 -1.2459 -1.2436 -0.7032 -0.7006 2.7591 2.7598 3.1346 3.1365 3.6267 3.6333 3.6867 3.6937 3.9258 3.9707 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 0.4807 0.4688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1690-0.0000 ( 7804 PWs) bands (ev): -10.7334 -10.7330 -10.5315 -10.5313 -2.3175 -2.3170 -2.2770 -2.2770 -1.6311 -1.6285 -1.4916 -1.4916 -0.8565 -0.8545 -0.7796 -0.7773 2.6671 2.6673 2.9025 2.9028 3.6961 3.6995 3.8800 3.8822 4.2875 4.2902 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1690 0.1185 ( 7795 PWs) bands (ev): -10.7334 -10.7330 -10.5315 -10.5313 -2.3176 -2.3171 -2.2774 -2.2774 -1.6311 -1.6285 -1.4914 -1.4914 -0.8587 -0.8566 -0.7801 -0.7778 2.8038 2.8040 2.9138 2.9141 3.6646 3.6666 3.6980 3.7006 4.1764 4.1803 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 0.0336 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3356-0.0000 ( 7792 PWs) bands (ev): -10.7308 -10.7308 -10.6233 -10.6233 -2.5104 -2.5104 -1.9721 -1.9721 -1.4259 -1.4259 -1.1367 -1.1367 -1.1238 -1.1238 -0.4617 -0.4617 2.6871 2.6871 2.9003 2.9003 3.5416 3.5416 3.6025 3.6025 4.3080 4.3082 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 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3356 0.1185 ( 7783 PWs) bands (ev): -10.7308 -10.7308 -10.6233 -10.6233 -2.5105 -2.5105 -1.9721 -1.9721 -1.4261 -1.4261 -1.1379 -1.1379 -1.1243 -1.1242 -0.4618 -0.4618 2.7455 2.7455 2.9107 2.9107 3.5222 3.5230 3.5395 3.5397 4.3729 4.3782 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 0.7163 0.7153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4977 0.0000 ( 7795 PWs) bands (ev): -10.7093 -10.7080 -10.7045 -10.7029 -2.3194 -2.3176 -2.2850 -2.2842 -1.1346 -1.1276 -1.0645 -1.0636 -0.7569 -0.7565 -0.6987 -0.6933 2.7285 2.7291 2.7632 2.7660 3.4217 3.4239 3.4518 3.4527 4.5593 4.5624 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 0.8977 0.8938 0.4066 0.3583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4977 0.1185 ( 7790 PWs) bands (ev): -10.7093 -10.7080 -10.7045 -10.7029 -2.3195 -2.3177 -2.2850 -2.2842 -1.1350 -1.1280 -1.0649 -1.0640 -0.7570 -0.7566 -0.6990 -0.6936 2.7480 2.7487 2.7816 2.7847 3.3981 3.4007 3.4244 3.4255 4.5990 4.6042 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 0.6770 0.6661 0.1510 0.1234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3310-0.0000 ( 7804 PWs) bands (ev): -10.7458 -10.7430 -10.6310 -10.6276 -2.4970 -2.4940 -1.9640 -1.9572 -1.4093 -1.4081 -1.1582 -1.1524 -1.1100 -1.1077 -0.4293 -0.4228 2.6615 2.6621 2.9304 2.9367 3.5499 3.5508 3.5912 3.5961 4.2995 4.3020 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 0.9992 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3310 0.1185 ( 7772 PWs) bands (ev): -10.7458 -10.7429 -10.6310 -10.6276 -2.4971 -2.4940 -1.9640 -1.9572 -1.4095 -1.4083 -1.1583 -1.1525 -1.1115 -1.1092 -0.4293 -0.4229 2.7200 2.7209 2.9397 2.9468 3.5167 3.5223 3.5390 3.5404 4.3685 4.3739 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 0.9426 0.9388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1644-0.0000 ( 7776 PWs) bands (ev): -10.7466 -10.7440 -10.5412 -10.5378 -2.3052 -2.3052 -2.2684 -2.2674 -1.6100 -1.6075 -1.5001 -1.4990 -0.8322 -0.8320 -0.7531 -0.7491 2.6524 2.6533 2.9118 2.9123 3.6718 3.6750 3.8698 3.8710 4.2613 4.2773 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 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1644 0.1185 ( 7792 PWs) bands (ev): -10.7466 -10.7440 -10.5412 -10.5378 -2.3054 -2.3054 -2.2688 -2.2678 -1.6100 -1.6075 -1.4999 -1.4988 -0.8345 -0.8343 -0.7536 -0.7496 2.7879 2.7912 2.9208 2.9238 3.6453 3.6518 3.6734 3.6786 4.1771 4.1862 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 0.1005 0.0806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0035 0.0000 ( 7772 PWs) bands (ev): -10.5060 -10.5060 -10.5057 -10.5057 -2.6358 -2.6358 -2.6354 -2.6354 -1.6538 -1.6538 -1.6532 -1.6532 -1.2184 -1.2184 -1.2169 -1.2169 3.0068 3.0069 3.0080 3.0080 4.3078 4.3079 4.3110 4.3116 4.4567 4.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0035 0.1185 ( 7782 PWs) bands (ev): -10.5060 -10.5060 -10.5057 -10.5057 -2.6360 -2.6360 -2.6357 -2.6357 -1.6538 -1.6538 -1.6532 -1.6532 -1.2190 -1.2190 -1.2175 -1.2175 3.0787 3.0787 3.0800 3.0800 4.1567 4.1570 4.1577 4.1580 4.4527 4.4553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1632 0.0000 ( 7793 PWs) bands (ev): -10.5758 -10.5745 -10.5727 -10.5709 -2.5404 -2.5398 -2.5071 -2.5070 -1.4998 -1.4987 -1.4768 -1.4764 -1.0220 -1.0217 -0.9955 -0.9950 2.8309 2.8328 2.8728 2.8738 3.6816 3.6822 3.7621 3.7646 4.4428 4.4474 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 0.0047 0.0041 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1632 0.1185 ( 7793 PWs) bands (ev): -10.5758 -10.5745 -10.5727 -10.5709 -2.5406 -2.5400 -2.5073 -2.5072 -1.4998 -1.4987 -1.4768 -1.4764 -1.0228 -1.0225 -0.9963 -0.9957 2.8733 2.8760 2.9152 2.9173 3.6507 3.6530 3.7157 3.7198 4.4331 4.4407 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3299 0.0000 ( 7795 PWs) bands (ev): -10.7093 -10.7080 -10.7045 -10.7029 -2.3194 -2.3176 -2.2850 -2.2842 -1.1346 -1.1276 -1.0645 -1.0636 -0.7569 -0.7565 -0.6987 -0.6933 2.7285 2.7291 2.7632 2.7660 3.4217 3.4239 3.4518 3.4527 4.5603 4.5618 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 0.8977 0.8938 0.4066 0.3583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3299 0.1185 ( 7790 PWs) bands (ev): -10.7093 -10.7080 -10.7045 -10.7029 -2.3195 -2.3177 -2.2850 -2.2842 -1.1350 -1.1280 -1.0649 -1.0640 -0.7570 -0.7566 -0.6990 -0.6936 2.7480 2.7487 2.7816 2.7847 3.3981 3.4007 3.4244 3.4255 4.5996 4.6042 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 0.6770 0.6661 0.1510 0.1234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5035 0.0000 ( 7804 PWs) bands (ev): -10.7739 -10.7739 -10.7686 -10.7686 -2.1217 -2.1217 -2.1121 -2.1121 -1.2292 -1.2292 -1.1991 -1.1991 -0.4068 -0.4068 -0.3815 -0.3815 2.8668 2.8668 2.9104 2.9104 3.3820 3.3820 3.4070 3.4070 4.7082 4.7093 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5035 0.1185 ( 7792 PWs) bands (ev): -10.7739 -10.7739 -10.7686 -10.7686 -2.1217 -2.1217 -2.1121 -2.1121 -1.2296 -1.2296 -1.1995 -1.1995 -0.4068 -0.4068 -0.3815 -0.3815 2.8812 2.8812 2.9242 2.9245 3.3598 3.3598 3.3852 3.3855 4.7452 4.7498 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7581 ev ! total energy = -52.73317731 Ry Harris-Foulkes estimate = -52.73317731 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.28558129 Ry hartree contribution = 41.54299056 Ry xc contribution = -18.09847281 Ry ewald contribution = -4.89165163 Ry smearing contrib. (-TS) = -0.00046215 Ry convergence has been achieved in 12 iterations Writing output data file LaS.save init_run : 2.50s CPU 3.39s WALL ( 1 calls) electrons : 53.17s CPU 56.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.38s WALL ( 1 calls) potinit : 0.06s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 45.80s CPU 48.05s WALL ( 12 calls) sum_band : 6.14s CPU 6.51s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.15s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.12s WALL ( 13 calls) newd : 1.17s CPU 1.20s WALL ( 13 calls) mix_rho : 0.06s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.25s WALL ( 1000 calls) cegterg : 41.04s CPU 43.24s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.23s WALL ( 480 calls) addusdens : 0.35s CPU 0.35s WALL ( 12 calls) Called by *egterg: h_psi : 32.16s CPU 35.38s WALL ( 2504 calls) s_psi : 1.89s CPU 1.94s WALL ( 2504 calls) g_psi : 0.05s CPU 0.09s WALL ( 1984 calls) cdiaghg : 4.99s CPU 3.97s WALL ( 2464 calls) cegterg:over : 1.52s CPU 1.45s WALL ( 1984 calls) cegterg:upda : 0.22s CPU 0.85s WALL ( 1984 calls) cegterg:last : 0.13s CPU 0.33s WALL ( 506 calls) Called by h_psi: h_psi:vloc : 28.11s CPU 31.04s WALL ( 2504 calls) h_psi:vnl : 4.03s CPU 4.26s WALL ( 2504 calls) add_vuspsi : 1.66s CPU 2.03s WALL ( 2504 calls) General routines calbec : 2.86s CPU 2.77s WALL ( 2984 calls) fft : 0.17s CPU 0.24s WALL ( 243 calls) fftw : 31.96s CPU 34.65s WALL ( 177280 calls) Parallel routines fft_scatter : 22.47s CPU 21.57s WALL ( 177523 calls) PWSCF : 0m58.55s CPU 1m 5.06s WALL This run was terminated on: 16: 8:58 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=