Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8:56 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 42 42 12 2192 2192 320 Max 43 43 13 2201 2201 325 Sum 1531 1531 433 79091 79091 11633 bravais-lattice index = 14 lattice parameter (alat) = 7.3850 a.u. unit-cell volume = 560.4369 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 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)= 7.385049 celldm(2)= 1.000000 celldm(3)= 1.606704 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.606704 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.622392 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1555980), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3111961), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1555980), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3111961), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1555980), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3111961), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1555980), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3111961), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1555980), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3111961), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1555980), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3111961), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1555980), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3111961), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1555980), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3111961), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1555980), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1555980), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1555980), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1555980), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 79091 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 554, 34) NL pseudopotentials 0.55 Mb ( 277, 130) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2201) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 554, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.13 Mb ( 130, 2, 34) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 25.99018, renormalised to 26.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 7.5 secs total energy = -132.84715832 Ry Harris-Foulkes estimate = -132.98896074 Ry estimated scf accuracy < 0.26499038 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.3 secs total energy = -132.22267146 Ry Harris-Foulkes estimate = -133.50607114 Ry estimated scf accuracy < 7.68985667 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -132.96999133 Ry Harris-Foulkes estimate = -133.01312557 Ry estimated scf accuracy < 0.27989376 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.9 total cpu time spent up to now is 17.8 secs total energy = -132.97447056 Ry Harris-Foulkes estimate = -132.98340840 Ry estimated scf accuracy < 0.05677840 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -132.97899949 Ry Harris-Foulkes estimate = -132.97939565 Ry estimated scf accuracy < 0.00170476 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-06, avg # of iterations = 4.1 total cpu time spent up to now is 24.5 secs total energy = -132.97934478 Ry Harris-Foulkes estimate = -132.97943474 Ry estimated scf accuracy < 0.00045946 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.5 total cpu time spent up to now is 27.2 secs total energy = -132.97931733 Ry Harris-Foulkes estimate = -132.97936734 Ry estimated scf accuracy < 0.00021218 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.3 secs total energy = -132.97933524 Ry Harris-Foulkes estimate = -132.97933902 Ry estimated scf accuracy < 0.00002035 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 2.3 total cpu time spent up to now is 33.3 secs total energy = -132.97933852 Ry Harris-Foulkes estimate = -132.97933896 Ry estimated scf accuracy < 0.00000266 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 36.2 secs total energy = -132.97933872 Ry Harris-Foulkes estimate = -132.97933878 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 39.7 secs total energy = -132.97933877 Ry Harris-Foulkes estimate = -132.97933877 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-11, avg # of iterations = 2.1 total cpu time spent up to now is 42.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9873 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9306 -7.9306 -7.1718 -7.1718 0.1215 0.1215 2.4345 2.4345 2.4606 2.4606 3.5772 3.5772 3.6460 3.6460 3.8733 3.8733 4.5772 4.5772 4.6170 4.6170 4.7075 4.7075 5.5183 5.5183 5.5542 5.5542 7.5602 7.5602 9.2012 9.2012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1556 ( 9902 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.8486 -7.8486 -7.2883 -7.2883 0.5254 0.5254 2.5014 2.5014 2.5267 2.5267 3.0447 3.0447 3.4463 3.4463 3.5021 3.5021 4.5903 4.5903 4.6135 4.6135 4.7620 4.7620 5.6383 5.6383 5.6673 5.6673 8.2421 8.2421 9.0937 9.0937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3112 ( 9866 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7075 -7.7075 -7.4630 -7.4630 1.3661 1.3661 1.9184 1.9184 2.5882 2.5882 2.6115 2.6115 3.2915 3.2915 3.3488 3.3488 4.5910 4.5910 4.6089 4.6089 4.7856 4.7856 5.7525 5.7525 5.7764 5.7764 8.9006 8.9006 9.0997 9.0997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 9877 PWs) bands (ev): -40.4652 -40.4652 -40.4484 -40.4484 -7.8310 -7.8310 -7.1387 -7.1387 0.2861 0.2861 2.1493 2.1493 2.3985 2.3985 2.7722 2.7722 3.2948 3.2948 3.6294 3.6294 4.6016 4.6016 4.7729 4.7729 4.8472 4.8472 5.5221 5.5221 5.6029 5.6029 8.1705 8.1705 9.6479 9.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1556 ( 9888 PWs) bands (ev): -40.4652 -40.4652 -40.4484 -40.4484 -7.7536 -7.7536 -7.2451 -7.2451 0.6337 0.6337 2.1388 2.1388 2.5379 2.5379 2.6604 2.6604 3.0623 3.0623 3.2011 3.2011 4.6115 4.6115 4.7705 4.7705 4.9046 4.9046 5.4835 5.4835 5.6889 5.6889 8.5671 8.5671 9.5307 9.5307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3112 ( 9866 PWs) bands (ev): -40.4651 -40.4651 -40.4484 -40.4484 -7.6201 -7.6201 -7.4067 -7.4067 1.3037 1.3037 1.7264 1.7264 2.5326 2.5326 2.5749 2.5749 2.8441 2.8441 3.0914 3.0914 4.6158 4.6158 4.7665 4.7665 4.9665 4.9665 5.4568 5.4568 5.6263 5.6263 8.8775 8.8775 9.4289 9.4289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 9895 PWs) bands (ev): -40.4626 -40.4626 -40.4502 -40.4502 -7.5766 -7.5766 -7.0756 -7.0756 0.6932 0.6932 1.3112 1.3112 1.8718 1.8718 2.2863 2.2863 2.8106 2.8106 3.0706 3.0706 4.5266 4.5266 4.8901 4.8901 4.9709 4.9709 5.6079 5.6079 5.6974 5.6974 8.9463 8.9463 9.8307 9.8307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1556 ( 9889 PWs) bands (ev): -40.4626 -40.4626 -40.4502 -40.4502 -7.5126 -7.5126 -7.1555 -7.1555 0.8304 0.8304 1.2633 1.2633 2.0842 2.0842 2.5044 2.5044 2.5565 2.5565 2.7554 2.7554 4.5325 4.5325 4.8889 4.8889 4.9579 4.9579 5.6373 5.6373 5.7351 5.7351 8.8160 8.8160 9.4385 9.4385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3112 ( 9872 PWs) bands (ev): -40.4626 -40.4626 -40.4502 -40.4502 -7.4079 -7.4079 -7.2741 -7.2741 0.8988 0.8988 1.1985 1.1985 2.3215 2.3215 2.3584 2.3584 2.6432 2.6432 2.7944 2.7944 4.5228 4.5228 4.9154 4.9154 5.0272 5.0272 5.4377 5.4377 5.4599 5.4599 8.5839 8.5839 9.2055 9.2055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 9914 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.3042 -7.3042 -7.0704 -7.0704 0.4226 0.4226 1.1829 1.1829 1.7467 1.7467 2.2049 2.2049 2.4301 2.4301 2.5069 2.5069 4.4645 4.4645 4.9134 4.9134 5.0042 5.0042 5.6667 5.6667 5.7084 5.7084 8.9407 8.9407 9.6186 9.6186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1556 ( 9902 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.2651 -7.2651 -7.1130 -7.1130 0.4679 0.4679 0.8630 0.8630 2.1160 2.1160 2.2174 2.2174 2.4538 2.4538 2.5171 2.5171 4.4574 4.4574 4.9146 4.9146 4.9935 4.9935 5.6005 5.6005 5.8225 5.8225 8.3864 8.3864 9.0845 9.0845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3112 ( 9870 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.2109 -7.2109 -7.1689 -7.1689 0.4480 0.4480 0.6776 0.6776 2.1270 2.1270 2.2319 2.2319 2.6497 2.6497 2.8209 2.8209 4.4272 4.4272 4.9162 4.9162 5.0043 5.0043 5.4339 5.4339 5.7066 5.7066 8.2449 8.2449 8.6287 8.6287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 9884 PWs) bands (ev): -40.4634 -40.4634 -40.4496 -40.4496 -7.6535 -7.6535 -7.0896 -7.0896 0.5827 0.5827 1.7829 1.7829 1.8098 1.8098 2.3249 2.3249 2.8106 2.8106 3.2951 3.2951 4.6564 4.6564 4.8575 4.8575 4.9539 4.9539 5.4309 5.4309 5.7345 5.7345 8.8716 8.8716 10.2571 10.2583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1556 ( 9872 PWs) bands (ev): -40.4634 -40.4634 -40.4496 -40.4496 -7.5875 -7.5875 -7.1748 -7.1748 0.7735 0.7735 1.6333 1.6333 2.0519 2.0519 2.2975 2.2975 2.7724 2.7724 3.0727 3.0727 4.6736 4.6736 4.8282 4.8282 4.9887 4.9887 5.4819 5.4819 5.5587 5.5587 8.7467 8.7467 10.0305 10.0305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3112 ( 9872 PWs) bands (ev): -40.4633 -40.4633 -40.4496 -40.4496 -7.4697 -7.4697 -7.3115 -7.3115 1.0724 1.0724 1.3957 1.3957 2.4071 2.4071 2.5102 2.5102 2.5531 2.5531 2.6538 2.6538 4.6905 4.6905 4.8238 4.8238 5.0465 5.0465 5.3276 5.3276 5.5267 5.5267 8.7944 8.7944 9.7508 9.7508 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 9891 PWs) bands (ev): -40.4604 -40.4604 -40.4518 -40.4518 -7.3857 -7.3857 -7.0521 -7.0521 0.6844 0.6844 1.2322 1.2322 1.5710 1.5710 2.0513 2.0513 2.4085 2.4085 2.7344 2.7344 4.6593 4.6593 4.9158 4.9158 5.0019 5.0019 5.4779 5.4779 5.7209 5.7209 8.7816 8.7816 9.9332 9.9332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1556 ( 9903 PWs) bands (ev): -40.4604 -40.4604 -40.4518 -40.4518 -7.3391 -7.3391 -7.1058 -7.1058 0.7910 0.7910 0.9176 0.9176 2.0328 2.0328 2.0924 2.0924 2.2347 2.2347 2.6603 2.6603 4.6770 4.6770 4.8809 4.8809 4.9821 4.9821 5.5030 5.5030 5.7811 5.7811 9.0457 9.0457 9.1418 9.1418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3112 ( 9912 PWs) bands (ev): -40.4605 -40.4605 -40.4518 -40.4518 -7.2630 -7.2630 -7.1876 -7.1876 0.6725 0.6725 0.9509 0.9509 1.9717 1.9717 2.1530 2.1530 2.4936 2.4936 2.6737 2.6737 4.6440 4.6440 4.8888 4.8888 4.9910 4.9910 5.4871 5.4871 5.6148 5.6148 8.7121 8.7121 9.2651 9.2651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 9870 PWs) bands (ev): -40.4584 -40.4584 -40.4535 -40.4535 -7.2130 -7.2130 -7.0793 -7.0793 0.3639 0.3639 1.2642 1.2642 1.8489 1.8489 1.9531 1.9531 2.2240 2.2240 2.2894 2.2894 4.6472 4.6472 4.9213 4.9213 5.0036 5.0036 5.5648 5.5648 5.6194 5.6194 8.4342 8.4342 10.0462 10.0462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1556 ( 9893 PWs) bands (ev): -40.4584 -40.4584 -40.4535 -40.4535 -7.1938 -7.1938 -7.0991 -7.0991 0.3928 0.3928 1.0035 1.0035 1.7248 1.7248 2.1036 2.1036 2.2873 2.2873 2.5700 2.5700 4.6243 4.6243 4.9166 4.9166 4.9994 4.9994 5.5040 5.5040 5.7263 5.7263 8.5064 8.5064 9.4863 9.4863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3112 ( 9922 PWs) bands (ev): -40.4584 -40.4584 -40.4535 -40.4535 -7.1499 -7.1499 -7.1436 -7.1436 0.4961 0.4961 0.7038 0.7038 1.8166 1.8166 1.9630 1.9630 2.4689 2.4689 2.7765 2.7765 4.5927 4.5927 4.9130 4.9130 4.9904 4.9904 5.5266 5.5266 5.7859 5.7859 8.6254 8.6254 8.8742 8.8742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 9918 PWs) bands (ev): -40.4576 -40.4576 -40.4542 -40.4542 -7.1880 -7.1880 -7.0664 -7.0664 0.4409 0.4409 1.4011 1.4011 1.5306 1.5306 1.9368 1.9368 2.0234 2.0234 2.3173 2.3173 4.7731 4.7731 4.9400 4.9400 5.0332 5.0332 5.4333 5.4333 5.5653 5.5653 8.0406 8.0406 10.8425 10.8425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1556 ( 9896 PWs) bands (ev): -40.4576 -40.4576 -40.4542 -40.4542 -7.1711 -7.1711 -7.0839 -7.0839 0.5575 0.5575 1.1263 1.1263 1.4333 1.4333 1.7960 1.7960 2.2426 2.2426 2.5277 2.5277 4.7689 4.7689 4.9099 4.9099 4.9987 4.9987 5.5203 5.5203 5.6813 5.6813 8.5852 8.5852 10.0481 10.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3112 ( 9920 PWs) bands (ev): -40.4576 -40.4576 -40.4542 -40.4542 -7.1380 -7.1380 -7.1177 -7.1177 0.7245 0.7245 0.9747 0.9747 1.3776 1.3776 1.4727 1.4727 2.5360 2.5360 2.6424 2.6424 4.7653 4.7653 4.8774 4.8774 4.9740 4.9740 5.6932 5.6932 5.7389 5.7389 9.1971 9.1971 9.6376 9.6376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1556 ( 9888 PWs) bands (ev): -40.4652 -40.4652 -40.4484 -40.4484 -7.7546 -7.7546 -7.2437 -7.2437 0.6284 0.6284 2.2246 2.2246 2.3989 2.3989 2.4723 2.4723 3.2840 3.2840 3.3429 3.3429 4.6109 4.6109 4.7771 4.7771 4.9339 4.9339 5.4553 5.4553 5.5265 5.5265 8.4578 8.4578 9.5480 9.5480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1556 ( 9889 PWs) bands (ev): -40.4626 -40.4626 -40.4502 -40.4502 -7.5201 -7.5201 -7.1461 -7.1461 0.7008 0.7008 1.4878 1.4878 1.7567 1.7567 2.2262 2.2262 2.9317 2.9317 3.1905 3.1905 4.5089 4.5089 4.9149 4.9149 5.0568 5.0568 5.4037 5.4037 5.4255 5.4255 8.4309 8.4309 9.5056 9.5056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1556 ( 9902 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.2795 -7.2795 -7.0969 -7.0969 0.3402 0.3402 1.0391 1.0391 1.8225 1.8225 2.1218 2.1218 2.6393 2.6393 2.8440 2.8440 4.4385 4.4385 4.9141 4.9141 5.0189 5.0189 5.5290 5.5290 5.5922 5.5922 8.2557 8.2557 9.1661 9.1661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1556 ( 9903 PWs) bands (ev): -40.4604 -40.4604 -40.4518 -40.4518 -7.3466 -7.3466 -7.0970 -7.0970 0.5898 0.5898 1.2112 1.2112 1.7037 1.7037 2.0477 2.0477 2.4240 2.4240 2.8895 2.8895 4.6260 4.6260 4.9235 4.9235 5.0207 5.0207 5.4169 5.4169 5.6095 5.6095 8.6160 8.6160 9.8481 9.8481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1974 ev ! total energy = -132.97933877 Ry Harris-Foulkes estimate = -132.97933877 Ry estimated scf accuracy < 5.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -27.97435470 Ry hartree contribution = 26.91417791 Ry xc contribution = -48.19056921 Ry ewald contribution = -83.72859267 Ry smearing contrib. (-TS) = -0.00000010 Ry convergence has been achieved in 12 iterations Writing output data file Li2FeS2.save init_run : 1.67s CPU 1.75s WALL ( 1 calls) electrons : 37.97s CPU 38.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.39s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 30.50s CPU 31.03s WALL ( 12 calls) sum_band : 6.42s CPU 6.48s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.00s CPU 1.03s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 700 calls) cegterg : 27.40s CPU 27.78s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.10s WALL ( 336 calls) addusdens : 0.78s CPU 0.77s WALL ( 12 calls) Called by *egterg: h_psi : 21.31s CPU 21.65s WALL ( 1225 calls) s_psi : 0.98s CPU 0.98s WALL ( 1225 calls) g_psi : 0.03s CPU 0.06s WALL ( 861 calls) cdiaghg : 3.64s CPU 3.53s WALL ( 1197 calls) cegterg:over : 0.72s CPU 0.75s WALL ( 861 calls) cegterg:upda : 0.75s CPU 0.72s WALL ( 861 calls) cegterg:last : 0.26s CPU 0.25s WALL ( 336 calls) cdiaghg:chol : 0.19s CPU 0.24s WALL ( 1197 calls) cdiaghg:inve : 0.08s CPU 0.06s WALL ( 1197 calls) cdiaghg:para : 0.26s CPU 0.25s WALL ( 2394 calls) Called by h_psi: h_psi:vloc : 18.82s CPU 19.27s WALL ( 1225 calls) h_psi:vnl : 2.44s CPU 2.30s WALL ( 1225 calls) add_vuspsi : 1.14s CPU 1.11s WALL ( 1225 calls) General routines calbec : 1.69s CPU 1.56s WALL ( 1561 calls) fft : 0.06s CPU 0.08s WALL ( 243 calls) fftw : 21.22s CPU 21.88s WALL ( 137364 calls) Parallel routines fft_scatter : 7.34s CPU 7.58s WALL ( 137607 calls) PWSCF : 43.07s CPU 45.15s WALL This run was terminated on: 18: 9:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=