Program PWSCF v.5.1.1 starts on 18Jul2015 at 14:49:51 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 37 22 6 2009 956 142 Max 38 23 7 2015 967 151 Sum 1777 1069 313 96633 46155 6995 bravais-lattice index = 14 lattice parameter (alat) = 8.1617 a.u. unit-cell volume = 754.2874 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.161727 celldm(2)= 1.000000 celldm(3)= 1.601991 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 1.601991 ) 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 0.624223 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Se 6.00 78.96000 Se( 1.00) Mg 10.00 24.30500 Mg( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 0.1560558), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3121116), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1560558), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3121116), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1560558), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3121116), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1560558), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3121116), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1560558), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3121116), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1560558), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3121116), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1560558), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3121116), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1560558), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3121116), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1560558), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1560558), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1560558), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1560558), 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: 96633 G-vectors FFT dimensions: ( 54, 54, 81) Smooth grid: 46155 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 244, 40) NL pseudopotentials 0.10 Mb ( 122, 56) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2015) G-vector shells 0.01 Mb ( 988) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 244, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.07 Mb ( 56, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 31.99800, renormalised to 32.00000 Starting wfc are 36 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 50.6 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.39E-04, avg # of iterations = 2.1 total cpu time spent up to now is 64.7 secs total energy = -295.43699382 Ry Harris-Foulkes estimate = -295.49392358 Ry estimated scf accuracy < 0.17937908 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 1.9 total cpu time spent up to now is 69.2 secs total energy = -295.43993571 Ry Harris-Foulkes estimate = -295.44929047 Ry estimated scf accuracy < 0.03591622 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 3.2 total cpu time spent up to now is 74.1 secs total energy = -295.44522568 Ry Harris-Foulkes estimate = -295.44453696 Ry estimated scf accuracy < 0.00445259 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 3.1 total cpu time spent up to now is 78.6 secs total energy = -295.44552418 Ry Harris-Foulkes estimate = -295.44553476 Ry estimated scf accuracy < 0.00003810 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.6 total cpu time spent up to now is 84.6 secs total energy = -295.44554604 Ry Harris-Foulkes estimate = -295.44553923 Ry estimated scf accuracy < 0.00000695 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 89.4 secs total energy = -295.44554679 Ry Harris-Foulkes estimate = -295.44554865 Ry estimated scf accuracy < 0.00000442 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 94.2 secs total energy = -295.44554838 Ry Harris-Foulkes estimate = -295.44554900 Ry estimated scf accuracy < 0.00000241 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.5 secs total energy = -295.44554885 Ry Harris-Foulkes estimate = -295.44554869 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 103.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5755 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9823 -38.9823 -38.9818 -38.9818 -38.6943 -38.6943 -38.6941 -38.6941 -38.6940 -38.6940 -38.6931 -38.6931 -8.9269 -8.9269 -8.4112 -8.4112 -0.5196 -0.5196 1.9628 1.9628 2.1918 2.1918 2.2532 2.2532 2.6265 2.6265 2.6444 2.6444 4.9570 4.9570 6.2778 6.2778 9.2030 9.2030 9.2136 9.2136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1561 ( 5756 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9822 -38.9822 -38.9819 -38.9819 -38.6943 -38.6943 -38.6941 -38.6941 -38.6939 -38.6939 -38.6932 -38.6932 -8.8588 -8.8588 -8.4952 -8.4952 -0.2116 -0.2116 1.7314 1.7314 2.0205 2.0205 2.2511 2.2511 2.3482 2.3482 2.5582 2.5582 5.7071 5.7071 6.4032 6.4032 9.1993 9.2092 9.2096 9.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3121 ( 5756 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9821 -38.9821 -38.9820 -38.9820 -38.6942 -38.6942 -38.6941 -38.6941 -38.6936 -38.6936 -38.6936 -38.6936 -8.6848 -8.6848 -8.6848 -8.6848 0.6241 0.6241 0.6241 0.6241 2.1674 2.1674 2.1674 2.1674 2.4002 2.4002 2.4002 2.4002 6.4719 6.4719 6.4719 6.4719 9.3307 9.3308 9.3313 9.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5747 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9823 -38.9822 -38.9818 -38.9818 -38.6944 -38.6944 -38.6942 -38.6942 -38.6940 -38.6939 -38.6932 -38.6932 -8.8548 -8.8548 -8.3773 -8.3769 -0.3960 -0.3727 1.4513 1.4859 1.7469 1.7542 1.9652 1.9716 2.3587 2.3638 2.5651 2.5659 5.7717 5.7727 6.9172 6.9359 8.7601 8.7694 9.5023 9.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1561 ( 5752 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9823 -38.9822 -38.9819 -38.9819 -38.6944 -38.6944 -38.6942 -38.6942 -38.6939 -38.6938 -38.6933 -38.6933 -8.7910 -8.7909 -8.4542 -8.4539 -0.1412 -0.1173 1.3168 1.3364 1.5957 1.6423 2.0101 2.0123 2.2162 2.2404 2.4382 2.4413 6.2735 6.2802 7.0402 7.0594 8.7333 8.7423 8.9922 8.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3121 ( 5758 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9821 -38.9821 -38.9821 -38.9820 -38.6943 -38.6943 -38.6943 -38.6943 -38.6936 -38.6936 -38.6936 -38.6935 -8.6290 -8.6290 -8.6289 -8.6289 0.5263 0.5264 0.5509 0.5509 1.8714 1.8714 1.9163 1.9163 2.2106 2.2106 2.2181 2.2181 7.0410 7.0410 7.0578 7.0578 8.4767 8.4767 8.4824 8.4825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5751 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9820 -38.9820 -38.6946 -38.6945 -38.6944 -38.6944 -38.6939 -38.6938 -38.6933 -38.6933 -8.6734 -8.6733 -8.3091 -8.3086 -0.0950 -0.0045 0.4981 0.5587 0.8492 0.9132 1.6460 1.6536 2.1108 2.1250 2.3644 2.3651 6.8037 6.8047 7.1367 7.1373 8.2903 8.2924 9.2166 9.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1561 ( 5765 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9821 -38.9821 -38.6946 -38.6945 -38.6944 -38.6944 -38.6938 -38.6938 -38.6934 -38.6934 -8.6230 -8.6230 -8.3657 -8.3652 -0.0934 -0.0437 0.4861 0.4949 0.9783 1.0567 1.7280 1.7329 2.0646 2.0687 2.2701 2.2714 6.6589 6.6617 7.3152 7.3225 8.3896 8.4113 8.8021 8.8552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3121 ( 5778 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9822 -38.9822 -38.9822 -38.9822 -38.6945 -38.6945 -38.6945 -38.6945 -38.6936 -38.6936 -38.6936 -38.6936 -8.4974 -8.4974 -8.4972 -8.4972 0.1051 0.1051 0.1271 0.1271 1.6291 1.6291 1.6699 1.6699 1.9781 1.9781 1.9850 1.9850 7.0249 7.0249 7.0326 7.0326 8.4371 8.4372 8.4517 8.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5782 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9824 -38.9822 -38.9822 -38.6947 -38.6947 -38.6947 -38.6947 -38.6938 -38.6938 -38.6935 -38.6934 -8.4894 -8.4893 -8.2807 -8.2803 -0.2284 -0.2038 0.2268 0.2689 0.5953 0.6908 1.4564 1.4646 1.7205 1.7380 2.2081 2.2085 6.7361 6.7398 7.1272 7.1293 7.6564 7.6633 9.3202 9.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1561 ( 5778 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9822 -38.9822 -38.6947 -38.6947 -38.6947 -38.6947 -38.6938 -38.6937 -38.6935 -38.6935 -8.4587 -8.4586 -8.3110 -8.3107 -0.3562 -0.3419 -0.0194 -0.0129 1.0476 1.0857 1.5510 1.5554 1.8760 1.8821 2.1129 2.1135 6.4525 6.4534 6.8876 6.8895 8.3799 8.4271 8.5548 8.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3121 ( 5766 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9823 -38.9823 -38.9823 -38.9822 -38.6947 -38.6947 -38.6947 -38.6947 -38.6936 -38.6936 -38.6936 -38.6936 -8.3847 -8.3847 -8.3846 -8.3846 -0.3286 -0.3286 -0.3222 -0.3222 1.6523 1.6524 1.6646 1.6646 1.8688 1.8688 1.8699 1.8700 6.6013 6.6013 6.6038 6.6038 8.1349 8.1349 8.1398 8.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5748 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9820 -38.9819 -38.6945 -38.6945 -38.6943 -38.6943 -38.6939 -38.6938 -38.6933 -38.6932 -8.7274 -8.7273 -8.3261 -8.3256 -0.1693 -0.1098 0.8958 0.9410 0.9487 0.9819 1.7194 1.7291 2.1310 2.1387 2.3563 2.3616 6.7192 6.7276 7.7115 7.7316 8.3493 8.3532 8.6129 8.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1561 ( 5775 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9820 -38.9820 -38.6945 -38.6945 -38.6944 -38.6944 -38.6939 -38.6938 -38.6934 -38.6934 -8.6725 -8.6725 -8.3892 -8.3888 -0.0608 -0.0137 0.7246 0.7317 1.1466 1.2182 1.6877 1.6968 2.0591 2.0662 2.2917 2.2932 6.8744 6.8746 7.8368 7.8642 8.3095 8.3100 8.4368 8.4391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3121 ( 5774 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9822 -38.9822 -38.9822 -38.9821 -38.6945 -38.6945 -38.6944 -38.6944 -38.6936 -38.6936 -38.6936 -38.6936 -8.5350 -8.5350 -8.5348 -8.5347 0.2683 0.2683 0.3014 0.3014 1.6198 1.6198 1.7199 1.7199 1.9412 1.9412 2.0086 2.0086 7.4795 7.4795 7.5028 7.5028 8.2390 8.2390 8.2838 8.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5781 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9825 -38.9823 -38.9822 -38.9821 -38.6947 -38.6947 -38.6946 -38.6946 -38.6939 -38.6938 -38.6934 -38.6934 -8.5384 -8.5382 -8.2808 -8.2803 -0.0026 0.0880 0.3180 0.3642 0.5271 0.7042 1.2738 1.2855 1.8120 1.8407 2.0186 2.0352 7.4939 7.5021 7.6355 7.6595 7.7352 7.7415 9.1442 9.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1561 ( 5774 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9822 -38.9822 -38.6947 -38.6947 -38.6946 -38.6946 -38.6938 -38.6937 -38.6935 -38.6935 -8.5013 -8.5012 -8.3192 -8.3188 -0.1551 -0.1176 0.1505 0.1548 0.9927 1.0612 1.3349 1.3659 1.7609 1.7657 2.1111 2.1155 6.9907 6.9998 7.7313 7.7528 8.0531 8.0740 8.8790 8.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3121 ( 5796 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9823 -38.9823 -38.9823 -38.9822 -38.6947 -38.6947 -38.6946 -38.6946 -38.6937 -38.6936 -38.6936 -38.6936 -8.4110 -8.4109 -8.4107 -8.4107 -0.1393 -0.1393 -0.1036 -0.1036 1.3494 1.3494 1.4797 1.4797 1.8577 1.8577 1.9529 1.9529 7.1364 7.1364 7.1512 7.1512 8.5102 8.5102 8.5466 8.5466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5780 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9825 -38.9824 -38.9822 -38.9822 -38.6948 -38.6947 -38.6947 -38.6946 -38.6938 -38.6938 -38.6935 -38.6935 -8.4247 -8.4246 -8.2854 -8.2852 -0.1784 -0.1746 0.2372 0.2437 0.7494 0.8371 1.0786 1.1782 1.5482 1.5510 1.8602 1.8759 7.2541 7.2773 7.3994 7.4166 7.8373 7.8616 9.3092 9.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1561 ( 5779 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9823 -38.9822 -38.6948 -38.6948 -38.6947 -38.6946 -38.6938 -38.6937 -38.6936 -38.6936 -8.4033 -8.4033 -8.3047 -8.3045 -0.3085 -0.3033 -0.0260 -0.0255 0.9375 0.9843 1.4103 1.4691 1.5929 1.5959 1.9475 1.9558 6.8235 6.8262 7.5043 7.5185 8.4477 8.4578 8.5062 8.5114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3121 ( 5752 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9823 -38.9823 -38.9823 -38.9822 -38.6948 -38.6948 -38.6946 -38.6946 -38.6937 -38.6936 -38.6936 -38.6935 -8.3531 -8.3531 -8.3528 -8.3528 -0.3301 -0.3301 -0.2942 -0.2942 1.2155 1.2155 1.3337 1.3337 1.9175 1.9175 1.9992 1.9992 6.9360 6.9360 6.9501 6.9501 8.3649 8.3649 8.3949 8.3949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5786 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9825 -38.9823 -38.9823 -38.9823 -38.6948 -38.6948 -38.6947 -38.6946 -38.6938 -38.6937 -38.6936 -38.6936 -8.3929 -8.3926 -8.2912 -8.2908 0.1128 0.1576 0.1761 0.2432 0.6237 0.6633 0.9661 1.0318 1.4004 1.4176 1.5726 1.5894 7.0825 7.0878 8.5920 8.6350 8.9642 8.9681 8.9936 9.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1561 ( 5793 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9825 -38.9823 -38.9823 -38.9823 -38.6949 -38.6948 -38.6947 -38.6946 -38.6938 -38.6937 -38.6936 -38.6936 -8.3767 -8.3765 -8.3047 -8.3044 -0.0915 -0.0590 0.0203 0.0327 0.6262 0.6373 1.2463 1.2564 1.4779 1.5093 1.8651 1.8787 7.4355 7.4417 7.7762 7.7947 8.4963 8.5243 8.8599 8.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3121 ( 5794 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9824 -38.9823 -38.9823 -38.6949 -38.6949 -38.6947 -38.6946 -38.6937 -38.6937 -38.6936 -38.6936 -8.3395 -8.3394 -8.3390 -8.3390 -0.2133 -0.2133 -0.1355 -0.1355 0.8228 0.8228 0.9747 0.9747 1.9683 1.9683 2.0408 2.0408 7.3826 7.3826 7.3931 7.3931 8.5803 8.5803 8.6335 8.6335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1650 0.1561 ( 5752 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9823 -38.9822 -38.9819 -38.9819 -38.6944 -38.6944 -38.6942 -38.6942 -38.6939 -38.6938 -38.6933 -38.6933 -8.7910 -8.7909 -8.4542 -8.4539 -0.1412 -0.1173 1.3168 1.3364 1.5957 1.6423 2.0101 2.0123 2.2162 2.2404 2.4382 2.4413 6.2735 6.2802 7.0402 7.0594 8.7333 8.7423 8.9922 8.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1561 ( 5765 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9821 -38.9821 -38.6946 -38.6945 -38.6944 -38.6944 -38.6939 -38.6938 -38.6934 -38.6934 -8.6230 -8.6230 -8.3657 -8.3652 -0.0934 -0.0437 0.4861 0.4949 0.9783 1.0567 1.7280 1.7329 2.0646 2.0687 2.2701 2.2714 6.6589 6.6617 7.3152 7.3225 8.3896 8.4113 8.8021 8.8552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1561 ( 5778 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9822 -38.9822 -38.6947 -38.6947 -38.6947 -38.6947 -38.6938 -38.6937 -38.6935 -38.6935 -8.4587 -8.4586 -8.3110 -8.3107 -0.3562 -0.3419 -0.0194 -0.0129 1.0476 1.0857 1.5510 1.5554 1.8760 1.8821 2.1129 2.1135 6.4525 6.4534 6.8876 6.8895 8.3799 8.4271 8.5548 8.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4124 0.1561 ( 5774 PWs) bands (ev): -72.0402 -72.0402 -72.0402 -72.0402 -38.9824 -38.9823 -38.9822 -38.9822 -38.6947 -38.6947 -38.6946 -38.6946 -38.6938 -38.6937 -38.6935 -38.6935 -8.5013 -8.5012 -8.3192 -8.3188 -0.1551 -0.1176 0.1505 0.1548 0.9927 1.0612 1.3350 1.3659 1.7609 1.7657 2.1111 2.1155 6.9907 6.9998 7.7313 7.7528 8.0531 8.0740 8.8790 8.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4548 ev ! total energy = -295.44554902 Ry Harris-Foulkes estimate = -295.44554886 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.51748651 Ry hartree contribution = 121.50445763 Ry xc contribution = -48.11637037 Ry ewald contribution = -125.31614977 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file MgSe.save init_run : 3.42s CPU 22.36s WALL ( 1 calls) electrons : 50.12s CPU 53.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 5.83s WALL ( 1 calls) potinit : 0.35s CPU 2.62s WALL ( 1 calls) Called by electrons: c_bands : 42.14s CPU 42.59s WALL ( 10 calls) sum_band : 6.41s CPU 6.93s WALL ( 10 calls) v_of_rho : 0.35s CPU 1.83s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.34s CPU 1.16s WALL ( 10 calls) newd : 0.57s CPU 0.93s WALL ( 10 calls) mix_rho : 0.50s CPU 1.52s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 588 calls) cegterg : 41.07s CPU 41.33s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.18s WALL ( 280 calls) addusdens : 0.22s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 26.74s CPU 29.04s WALL ( 1132 calls) s_psi : 0.78s CPU 0.84s WALL ( 1132 calls) g_psi : 0.06s CPU 0.06s WALL ( 824 calls) cdiaghg : 7.38s CPU 7.43s WALL ( 1076 calls) cegterg:over : 3.03s CPU 2.76s WALL ( 824 calls) cegterg:upda : 0.44s CPU 0.75s WALL ( 824 calls) cegterg:last : 0.24s CPU 0.34s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 24.35s CPU 25.21s WALL ( 1132 calls) h_psi:vnl : 2.34s CPU 3.73s WALL ( 1132 calls) add_vuspsi : 0.38s CPU 0.74s WALL ( 1132 calls) General routines calbec : 2.60s CPU 3.32s WALL ( 1412 calls) fft : 0.87s CPU 2.27s WALL ( 304 calls) ffts : 0.03s CPU 0.22s WALL ( 80 calls) fftw : 27.62s CPU 27.92s WALL ( 138848 calls) interpolate : 0.08s CPU 0.31s WALL ( 80 calls) Parallel routines fft_scatter : 18.25s CPU 18.34s WALL ( 139232 calls) PWSCF : 0m58.84s CPU 1m49.06s WALL This run was terminated on: 14:51:37 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=