Program PWSCF v.5.1.1 starts on 8Oct2015 at 22:31:52 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 72 37 10 5436 1987 290 Max 73 38 11 5447 2011 297 Sum 3463 1789 499 261107 96009 14065 bravais-lattice index = 14 lattice parameter (alat) = 7.9189 a.u. unit-cell volume = 679.3761 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 803.0000 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)= 7.918897 celldm(2)= 1.000000 celldm(3)= 1.579740 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 1.579740 ) 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 0.633016 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Li read from file: /home/autes/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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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 0.1582539), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3165078), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1582539), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3165078), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1582539), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3165078), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1582539), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3165078), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1582539), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3165078), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1582539), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3165078), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1582539), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3165078), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1582539), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3165078), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1582539), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1582539), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1582539), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1582539), 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 -0.2857143 0.2500000), wk = 0.0612245 Dense grid: 261107 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 96009 G-vectors FFT dimensions: ( 54, 54, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 506, 38) NL pseudopotentials 0.24 Mb ( 253, 62) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5442) G-vector shells 0.02 Mb ( 2552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 506, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.07 Mb ( 62, 2, 38) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 29.99474, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 58.3 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 69.8 secs total energy = -262.76006318 Ry Harris-Foulkes estimate = -262.91996568 Ry estimated scf accuracy < 0.35288370 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.1 total cpu time spent up to now is 78.4 secs total energy = -262.81023878 Ry Harris-Foulkes estimate = -263.16294239 Ry estimated scf accuracy < 2.39735897 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.9 total cpu time spent up to now is 86.2 secs total energy = -262.88355005 Ry Harris-Foulkes estimate = -262.91738006 Ry estimated scf accuracy < 0.14424564 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 2.3 total cpu time spent up to now is 93.3 secs total energy = -262.89766609 Ry Harris-Foulkes estimate = -262.95287384 Ry estimated scf accuracy < 1.16310822 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 99.7 secs total energy = -262.90480360 Ry Harris-Foulkes estimate = -262.91705389 Ry estimated scf accuracy < 0.11834542 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 106.1 secs total energy = -262.91284100 Ry Harris-Foulkes estimate = -262.91448414 Ry estimated scf accuracy < 0.02358599 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.5 secs total energy = -262.91365010 Ry Harris-Foulkes estimate = -262.91363583 Ry estimated scf accuracy < 0.00066920 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 4.8 total cpu time spent up to now is 121.2 secs total energy = -262.91376270 Ry Harris-Foulkes estimate = -262.91377326 Ry estimated scf accuracy < 0.00124509 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 127.6 secs total energy = -262.91369637 Ry Harris-Foulkes estimate = -262.91376737 Ry estimated scf accuracy < 0.00094500 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 134.0 secs total energy = -262.91373571 Ry Harris-Foulkes estimate = -262.91373509 Ry estimated scf accuracy < 0.00000357 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.2 secs total energy = -262.91373729 Ry Harris-Foulkes estimate = -262.91373695 Ry estimated scf accuracy < 0.00000176 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.87E-09, avg # of iterations = 1.1 total cpu time spent up to now is 148.6 secs total energy = -262.91373768 Ry Harris-Foulkes estimate = -262.91373746 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.1 total cpu time spent up to now is 155.8 secs total energy = -262.91373785 Ry Harris-Foulkes estimate = -262.91373773 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 2.1 total cpu time spent up to now is 163.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11963 PWs) bands (ev): -75.0465 -75.0465 -44.6793 -44.6793 -43.4671 -43.4671 -43.3441 -43.3441 -42.3611 -42.3611 -9.2923 -9.2923 -7.6890 -7.6890 0.1118 0.1118 0.8084 0.8084 0.9610 0.9610 2.1083 2.1083 3.2254 3.2254 3.3129 3.3129 3.9643 3.9643 4.1517 4.1517 5.0811 5.0811 5.3589 5.3589 5.4045 5.4045 5.8952 5.8952 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 0.3523 0.3523 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 0.1583 ( 12010 PWs) bands (ev): -75.0465 -75.0465 -44.6793 -44.6793 -43.4671 -43.4671 -43.3441 -43.3441 -42.3611 -42.3611 -9.2759 -9.2759 -7.7195 -7.7195 0.3151 0.3151 0.8139 0.8139 0.9612 0.9614 1.8317 1.8317 3.1694 3.1694 3.2586 3.2620 4.0681 4.0681 4.2537 4.2613 4.8036 4.8036 5.3176 5.3176 5.3736 5.3786 6.3523 6.3523 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3165 ( 11956 PWs) bands (ev): -75.0465 -75.0465 -44.6793 -44.6793 -43.4671 -43.4671 -43.3441 -43.3441 -42.3611 -42.3611 -9.2590 -9.2590 -7.7503 -7.7503 0.6100 0.6100 0.8505 0.8505 0.9616 0.9616 1.4299 1.4299 3.1229 3.1229 3.2158 3.2158 4.1665 4.1665 4.3606 4.3606 4.6693 4.6693 5.2864 5.2864 5.3428 5.3428 6.6416 6.6416 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 11968 PWs) bands (ev): -75.0465 -75.0465 -44.6794 -44.6794 -43.4672 -43.4671 -43.3442 -43.3442 -42.3610 -42.3610 -9.2245 -9.2232 -7.6491 -7.6488 0.2177 0.2457 0.5328 0.5625 0.8981 0.8983 2.1036 2.1180 3.0244 3.0363 3.2587 3.2648 3.6836 3.7014 3.9603 3.9723 4.6695 4.7196 5.0826 5.1261 5.2518 5.2716 6.7971 6.8121 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 0.4204 0.2310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1583 ( 11980 PWs) bands (ev): -75.0465 -75.0465 -44.6794 -44.6794 -43.4672 -43.4671 -43.3442 -43.3442 -42.3610 -42.3610 -9.2100 -9.2087 -7.6747 -7.6745 0.3167 0.3318 0.5892 0.5971 0.9007 0.9045 1.8875 1.8951 3.0238 3.0447 3.1980 3.2038 3.7914 3.8163 4.0834 4.0853 4.6497 4.6703 4.9735 4.9841 5.2199 5.2309 7.0523 7.0572 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3165 ( 12008 PWs) bands (ev): -75.0465 -75.0465 -44.6794 -44.6794 -43.4672 -43.4671 -43.3442 -43.3442 -42.3610 -42.3610 -9.1950 -9.1936 -7.7008 -7.7007 0.3594 0.4046 0.6866 0.7956 0.9031 0.9260 1.5701 1.6301 2.9980 3.0392 3.1697 3.1698 3.9026 3.9304 4.2024 4.2099 4.6857 4.6912 4.8164 4.8346 5.1084 5.1258 7.3615 7.3792 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 0.9806 0.8677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 12002 PWs) bands (ev): -75.0465 -75.0465 -44.6796 -44.6795 -43.4673 -43.4672 -43.3446 -43.3446 -42.3610 -42.3609 -9.0617 -9.0600 -7.5584 -7.5578 -0.1394 -0.1287 0.6182 0.6239 0.8846 0.8872 2.0387 2.0979 2.3179 2.3892 3.1827 3.1923 3.4749 3.4827 3.7797 3.7957 4.2108 4.2429 4.6710 4.6944 4.9715 4.9966 7.6011 7.6120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1583 ( 11985 PWs) bands (ev): -75.0465 -75.0465 -44.6796 -44.6795 -43.4673 -43.4672 -43.3446 -43.3446 -42.3609 -42.3609 -9.0524 -9.0507 -7.5711 -7.5707 -0.2282 -0.2162 0.6789 0.6917 0.8955 0.8967 1.8886 1.8996 2.5715 2.5730 3.1220 3.1337 3.5615 3.5829 3.9081 3.9136 4.2442 4.2675 4.6442 4.6602 4.8968 4.9128 7.5799 7.5977 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 0.9712 0.9574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3165 ( 11996 PWs) bands (ev): -75.0465 -75.0465 -44.6796 -44.6795 -43.4673 -43.4672 -43.3446 -43.3446 -42.3609 -42.3609 -9.0428 -9.0408 -7.5847 -7.5846 -0.2979 -0.2924 0.7525 0.7985 0.9225 0.9262 1.6962 1.7680 2.6438 2.7054 3.1173 3.1220 3.6060 3.6571 4.0147 4.0322 4.2491 4.2860 4.6869 4.6878 4.7381 4.7684 7.7499 7.7515 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 0.0132 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 12012 PWs) bands (ev): -75.0465 -75.0465 -44.6797 -44.6797 -43.4674 -43.4673 -43.3449 -43.3449 -42.3609 -42.3609 -8.9196 -8.9188 -7.4853 -7.4850 -0.5942 -0.5918 0.8266 0.8273 1.0721 1.0752 1.7565 1.7811 2.0079 2.0407 3.1131 3.1166 3.5199 3.5420 3.7223 3.7407 3.8773 3.9099 4.1823 4.2020 4.7469 4.7586 7.6509 7.6536 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 0.9969 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1583 ( 12006 PWs) bands (ev): -75.0465 -75.0465 -44.6797 -44.6797 -43.4674 -43.4673 -43.3449 -43.3449 -42.3609 -42.3609 -8.9157 -8.9150 -7.4856 -7.4852 -0.6881 -0.6798 0.7859 0.8122 0.9434 0.9497 1.7144 1.7819 2.2882 2.3335 3.0963 3.1051 3.6482 3.6766 3.7970 3.8137 3.8826 3.9066 4.3303 4.3513 4.6436 4.6466 7.5563 7.5650 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 0.9955 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3165 ( 11988 PWs) bands (ev): -75.0465 -75.0465 -44.6797 -44.6797 -43.4674 -43.4673 -43.3449 -43.3449 -42.3609 -42.3609 -8.9117 -8.9108 -7.4863 -7.4862 -0.7658 -0.7653 0.7476 0.7632 0.8991 0.8999 1.7235 1.7553 2.4831 2.5109 3.1131 3.1154 3.6261 3.6733 3.8465 3.8838 3.9407 3.9560 4.4939 4.5056 4.6260 4.6315 7.6693 7.6721 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 0.9997 0.9951 0.7544 0.4997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 11973 PWs) bands (ev): -75.0465 -75.0465 -44.6796 -44.6795 -43.4673 -43.4671 -43.3446 -43.3445 -42.3610 -42.3610 -9.1085 -9.1067 -7.5837 -7.5831 0.0738 0.0921 0.4988 0.5136 0.8313 0.8364 2.0758 2.1120 2.5670 2.6139 3.1441 3.1514 3.5069 3.5500 3.7481 3.8016 4.3562 4.4198 4.7241 4.7406 5.0264 5.0673 7.7609 7.7757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1583 ( 11988 PWs) bands (ev): -75.0465 -75.0465 -44.6796 -44.6795 -43.4673 -43.4671 -43.3446 -43.3445 -42.3610 -42.3610 -9.0976 -9.0956 -7.6005 -7.6003 -0.0185 -0.0058 0.6097 0.6710 0.8191 0.8942 1.8844 1.9191 2.6751 2.7128 3.1084 3.1272 3.5880 3.6325 3.8934 3.9238 4.3096 4.3514 4.7273 4.7413 4.9736 5.0013 7.8785 7.8900 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 0.9901 0.9139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3165 ( 11996 PWs) bands (ev): -75.0465 -75.0465 -44.6796 -44.6795 -43.4673 -43.4671 -43.3446 -43.3445 -42.3610 -42.3610 -9.0864 -9.0843 -7.6176 -7.6176 -0.0816 -0.0613 0.7043 0.7449 0.8758 0.9106 1.7015 1.7743 2.7470 2.8373 3.0742 3.1335 3.6453 3.7031 4.0283 4.0477 4.3840 4.4193 4.6255 4.6502 4.8256 4.8539 8.1760 8.2082 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 0.0049 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 12002 PWs) bands (ev): -75.0465 -75.0465 -44.6798 -44.6796 -43.4674 -43.4672 -43.3450 -43.3448 -42.3609 -42.3609 -8.9537 -8.9514 -7.5016 -7.5012 -0.3628 -0.3547 0.6329 0.6428 0.9525 0.9655 1.9228 2.0103 2.0575 2.1566 2.9399 2.9517 3.4407 3.4918 3.6733 3.7150 4.0216 4.0564 4.2913 4.3153 4.7079 4.7568 8.3705 8.3903 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 0.0080 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1583 ( 11997 PWs) bands (ev): -75.0465 -75.0465 -44.6798 -44.6796 -43.4674 -43.4672 -43.3450 -43.3448 -42.3609 -42.3609 -8.9484 -8.9461 -7.5050 -7.5047 -0.4598 -0.4415 0.5620 0.6273 0.8955 0.9864 1.8412 1.8567 2.3322 2.3954 2.9513 3.0059 3.5204 3.5785 3.7926 3.8096 4.0046 4.0300 4.3455 4.3811 4.6985 4.7301 8.2370 8.2487 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 0.0272 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3165 ( 11988 PWs) bands (ev): -75.0465 -75.0465 -44.6798 -44.6796 -43.4674 -43.4672 -43.3450 -43.3448 -42.3609 -42.3609 -8.9430 -8.9405 -7.5089 -7.5089 -0.5456 -0.5218 0.5650 0.6173 0.8603 0.9269 1.7859 1.8481 2.4152 2.5320 3.0304 3.1364 3.5182 3.5900 3.8651 3.8768 4.0108 4.0371 4.4496 4.4856 4.6925 4.7131 8.3943 8.4205 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 0.9987 0.9970 0.0174 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 12010 PWs) bands (ev): -75.0465 -75.0465 -44.6798 -44.6797 -43.4674 -43.4673 -43.3452 -43.3449 -42.3609 -42.3609 -8.8805 -8.8780 -7.4651 -7.4650 -0.5498 -0.5392 0.5760 0.5853 1.2022 1.2261 1.7735 1.7806 1.9681 1.9720 2.8418 2.8542 3.4556 3.5349 3.6446 3.6607 3.8506 3.9178 4.1267 4.1625 4.5325 4.5799 8.3590 8.3770 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 0.9996 0.9431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1583 ( 11980 PWs) bands (ev): -75.0465 -75.0465 -44.6798 -44.6797 -43.4674 -43.4673 -43.3452 -43.3449 -42.3609 -42.3609 -8.8782 -8.8758 -7.4619 -7.4617 -0.6465 -0.6259 0.5270 0.5612 0.9871 1.0478 1.7427 1.8386 2.1743 2.2645 2.9071 2.9648 3.4612 3.5400 3.7886 3.8217 3.9120 3.9745 4.2258 4.2406 4.5115 4.5473 8.1565 8.1664 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 0.9999 0.9620 0.2036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3165 ( 12000 PWs) bands (ev): -75.0465 -75.0465 -44.6798 -44.6797 -43.4674 -43.4673 -43.3452 -43.3449 -42.3609 -42.3609 -8.8760 -8.8735 -7.4586 -7.4586 -0.7357 -0.7097 0.4886 0.5483 0.8385 0.9051 1.8004 1.8252 2.3109 2.4359 3.0221 3.1392 3.4802 3.5591 3.7536 3.8019 3.9557 4.0358 4.3754 4.4069 4.6163 4.6255 8.3955 8.4002 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 0.5048 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 11985 PWs) bands (ev): -75.0465 -75.0465 -44.6799 -44.6797 -43.4674 -43.4673 -43.3453 -43.3449 -42.3608 -42.3608 -8.8639 -8.8603 -7.4562 -7.4560 -0.3231 -0.2966 0.2024 0.2106 1.2796 1.2932 1.8389 1.8511 2.0492 2.0729 2.4789 2.5033 3.3458 3.4211 3.6602 3.6735 3.9560 3.9701 4.1277 4.1389 4.3897 4.4507 8.8255 8.8425 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 1.0000 1.0000 1.0000 1.0000 0.4993 0.2622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1583 ( 12003 PWs) bands (ev): -75.0465 -75.0465 -44.6799 -44.6797 -43.4674 -43.4673 -43.3453 -43.3449 -42.3608 -42.3608 -8.8624 -8.8588 -7.4514 -7.4513 -0.4369 -0.3793 0.1304 0.1911 1.0577 1.1092 1.8457 1.8807 2.1382 2.2423 2.6691 2.7767 3.3479 3.4260 3.8506 3.9097 3.9574 4.0117 4.1511 4.1818 4.4257 4.4712 8.9938 9.0309 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 0.9996 0.9678 0.4746 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3165 ( 11996 PWs) bands (ev): -75.0465 -75.0465 -44.6799 -44.6797 -43.4674 -43.4673 -43.3453 -43.3449 -42.3608 -42.3608 -8.8609 -8.8573 -7.4465 -7.4465 -0.5453 -0.4720 0.0936 0.1854 0.9053 0.9607 1.8804 1.8997 2.1476 2.2750 2.9674 3.0909 3.3431 3.4210 3.7704 3.8322 4.0103 4.0768 4.3581 4.4026 4.5758 4.5957 8.5231 8.5286 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 0.9999 0.0181 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1650 0.1583 ( 11980 PWs) bands (ev): -75.0465 -75.0465 -44.6794 -44.6794 -43.4672 -43.4671 -43.3442 -43.3442 -42.3610 -42.3610 -9.2099 -9.2086 -7.6748 -7.6747 0.2939 0.3123 0.6121 0.6556 0.8986 0.9066 1.8568 1.8836 2.9955 3.0140 3.2184 3.2192 3.8015 3.8263 4.0792 4.0980 4.5832 4.6161 5.0701 5.0742 5.1524 5.1818 7.1091 7.1231 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 0.9999 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1583 ( 11985 PWs) bands (ev): -75.0465 -75.0465 -44.6796 -44.6795 -43.4673 -43.4672 -43.3446 -43.3446 -42.3609 -42.3609 -9.0522 -9.0503 -7.5717 -7.5716 -0.2352 -0.2252 0.7234 0.7836 0.9058 0.9148 1.7898 1.8726 2.4591 2.5077 3.1693 3.1725 3.5574 3.5961 3.8738 3.9004 4.1420 4.1885 4.8116 4.8155 4.8426 4.8910 7.5916 7.6013 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 0.9976 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1583 ( 12006 PWs) bands (ev): -75.0465 -75.0465 -44.6797 -44.6797 -43.4674 -43.4673 -43.3449 -43.3449 -42.3609 -42.3609 -8.9156 -8.9146 -7.4861 -7.4859 -0.6869 -0.6801 0.7966 0.8270 0.9748 1.0095 1.6583 1.7925 2.1870 2.2705 3.1245 3.1278 3.5618 3.6119 3.7747 3.8030 3.8902 3.9371 4.4444 4.4490 4.6204 4.6428 7.5036 7.5076 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 0.9921 0.8006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4124 0.1583 ( 11997 PWs) bands (ev): -75.0465 -75.0465 -44.6798 -44.6796 -43.4674 -43.4672 -43.3450 -43.3448 -42.3609 -42.3609 -8.9483 -8.9459 -7.5054 -7.5053 -0.4611 -0.4429 0.5950 0.6316 0.9298 0.9961 1.7830 1.8842 2.2569 2.3347 2.9832 3.0253 3.4845 3.5522 3.7821 3.8301 3.9642 4.0099 4.4252 4.4383 4.6988 4.7315 8.1892 8.2008 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 0.9999 0.3534 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9560 ev ! total energy = -262.91373799 Ry Harris-Foulkes estimate = -262.91373786 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -213.95635517 Ry hartree contribution = 111.32973051 Ry xc contribution = -36.38886781 Ry ewald contribution = -123.89784884 Ry smearing contrib. (-TS) = -0.00039669 Ry convergence has been achieved in 14 iterations Writing output data file LiMnSe2.save init_run : 6.85s CPU 27.08s WALL ( 1 calls) electrons : 101.88s CPU 105.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 5.92s WALL ( 1 calls) potinit : 0.62s CPU 2.95s WALL ( 1 calls) Called by electrons: c_bands : 77.78s CPU 78.36s WALL ( 14 calls) sum_band : 18.86s CPU 19.72s WALL ( 14 calls) v_of_rho : 0.62s CPU 1.74s WALL ( 15 calls) v_h : 0.07s CPU 0.10s WALL ( 15 calls) v_xc : 0.53s CPU 0.96s WALL ( 15 calls) newd : 3.76s CPU 4.42s WALL ( 15 calls) mix_rho : 0.77s CPU 1.75s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.44s WALL ( 812 calls) cegterg : 74.33s CPU 74.72s WALL ( 392 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.37s WALL ( 392 calls) addusdens : 2.21s CPU 2.26s WALL ( 14 calls) Called by *egterg: h_psi : 56.97s CPU 58.10s WALL ( 1241 calls) s_psi : 1.91s CPU 1.98s WALL ( 1241 calls) g_psi : 0.14s CPU 0.13s WALL ( 821 calls) cdiaghg : 6.02s CPU 6.16s WALL ( 1213 calls) cegterg:over : 4.20s CPU 3.90s WALL ( 821 calls) cegterg:upda : 0.95s CPU 1.26s WALL ( 821 calls) cegterg:last : 0.61s CPU 0.77s WALL ( 392 calls) Called by h_psi: h_psi:vloc : 51.84s CPU 52.30s WALL ( 1241 calls) h_psi:vnl : 4.94s CPU 5.56s WALL ( 1241 calls) add_vuspsi : 1.30s CPU 1.74s WALL ( 1241 calls) General routines calbec : 5.24s CPU 5.08s WALL ( 1633 calls) fft : 1.26s CPU 3.63s WALL ( 449 calls) ffts : 0.11s CPU 0.24s WALL ( 116 calls) fftw : 58.27s CPU 58.72s WALL ( 163560 calls) interpolate : 0.33s CPU 0.49s WALL ( 116 calls) Parallel routines fft_scatter : 36.04s CPU 34.96s WALL ( 164125 calls) PWSCF : 1m56.47s CPU 2m57.87s WALL This run was terminated on: 22:34:47 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=