Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 7 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 13 13 3 449 413 63 Max 14 14 4 460 431 72 Sum 649 625 187 21771 20209 3297 bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 666.8887 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 7.804568 celldm(2)= 1.000000 celldm(3)= 1.619855 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 1.619855 ) 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 0.617339 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) I 7.00 126.90450 I( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 24 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 0.1543348), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3086697), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1543348), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3086697), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1543348), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3086697), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1543348), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3086697), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1543348), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3086697), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1543348), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3086697), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1543348), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3086697), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1543348), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3086697), wk = 0.0306122 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 = 0.0612245 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 = 0.0612245 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 = 0.0612245 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 = 0.1224490 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 Dense grid: 21771 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 20209 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 26) NL pseudopotentials 0.07 Mb ( 55, 82) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 460) G-vector shells 0.00 Mb ( 224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 110, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.07 Mb ( 82, 2, 26) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 17.99914, renormalised to 18.00000 Starting wfc are 24 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 52.7 secs per-process dynamical memory: 24.7 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.5 total cpu time spent up to now is 60.5 secs total energy = -78.55109275 Ry Harris-Foulkes estimate = -78.55860880 Ry estimated scf accuracy < 0.02427015 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 62.3 secs total energy = -78.55311238 Ry Harris-Foulkes estimate = -78.55368269 Ry estimated scf accuracy < 0.00474856 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 2.1 total cpu time spent up to now is 64.0 secs total energy = -78.55332819 Ry Harris-Foulkes estimate = -78.55332924 Ry estimated scf accuracy < 0.00142829 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.93E-06, avg # of iterations = 2.7 total cpu time spent up to now is 65.5 secs total energy = -78.55345500 Ry Harris-Foulkes estimate = -78.55345663 Ry estimated scf accuracy < 0.00018467 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.0 total cpu time spent up to now is 67.3 secs total energy = -78.55348408 Ry Harris-Foulkes estimate = -78.55348679 Ry estimated scf accuracy < 0.00000947 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.0 secs total energy = -78.55348603 Ry Harris-Foulkes estimate = -78.55348601 Ry estimated scf accuracy < 0.00000171 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.8 secs total energy = -78.55348623 Ry Harris-Foulkes estimate = -78.55348623 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.8 total cpu time spent up to now is 72.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2539 PWs) bands (ev): -9.0936 -9.0936 -7.5059 -7.5059 -2.7580 -2.7580 2.1452 2.1452 2.4052 2.4052 2.8685 2.8685 3.7445 3.7445 4.4128 4.4128 4.4371 4.4371 6.6588 6.6588 6.9387 6.9387 7.6784 7.6784 10.3036 10.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1543 ( 2508 PWs) bands (ev): -8.9850 -8.9850 -7.7357 -7.7357 -2.3627 -2.3627 1.9577 1.9577 2.4483 2.4483 2.9613 2.9616 3.4228 3.4228 4.2348 4.2348 4.2440 4.2442 6.7200 6.7200 7.0279 7.0294 7.2786 7.2786 10.8451 10.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3087 ( 2532 PWs) bands (ev): -8.8315 -8.8315 -7.9987 -7.9987 -1.9100 -1.9100 1.5936 1.5936 2.6524 2.6524 3.0153 3.0153 3.0832 3.0832 4.0313 4.0313 4.1303 4.1303 6.7438 6.7438 7.0387 7.0387 7.1098 7.1098 11.7166 11.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2555 PWs) bands (ev): -8.9632 -8.9632 -7.4152 -7.4152 -2.7905 -2.7905 0.9590 0.9590 2.2174 2.2174 2.8648 2.8648 3.6711 3.6711 4.0120 4.0120 4.8059 4.8059 6.6540 6.6540 7.1519 7.1519 8.1407 8.1407 10.3901 10.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1543 ( 2548 PWs) bands (ev): -8.8527 -8.8527 -7.6436 -7.6436 -2.4588 -2.4565 1.1139 1.1573 2.1910 2.2389 2.6587 2.6777 3.2990 3.3973 3.8359 3.8418 4.4601 4.5801 6.8368 6.8456 7.2711 7.2718 7.8421 7.8644 10.7590 10.7646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3087 ( 2544 PWs) bands (ev): -8.6939 -8.6939 -7.9093 -7.9093 -2.1051 -2.1051 1.5399 1.5399 1.9395 1.9395 2.6187 2.6187 2.7566 2.7566 3.6061 3.6061 4.5503 4.5503 6.9813 6.9813 7.3722 7.3722 7.6450 7.6450 11.1012 11.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2571 PWs) bands (ev): -8.6292 -8.6292 -7.1947 -7.1947 -3.0452 -3.0452 -0.0199 -0.0199 1.6419 1.6419 1.8086 1.8086 3.3749 3.3749 3.7125 3.7125 5.1062 5.1062 6.6859 6.6859 7.6143 7.6143 8.2539 8.2539 10.2226 10.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1543 ( 2534 PWs) bands (ev): -8.5135 -8.5135 -7.4179 -7.4178 -2.8826 -2.8761 0.3472 0.4011 1.4342 1.4343 1.8786 1.8911 3.2139 3.4144 3.4984 3.5936 4.1609 4.4715 7.0291 7.0698 7.7705 7.8117 7.9971 8.0361 10.6349 10.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3087 ( 2536 PWs) bands (ev): -8.3374 -8.3374 -7.6924 -7.6924 -2.7282 -2.7282 1.0429 1.0429 1.3402 1.3402 1.9362 1.9362 2.5139 2.5139 3.2376 3.2376 4.2657 4.2657 7.3532 7.3532 7.6610 7.6610 8.0999 8.0999 11.0365 11.0365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2531 PWs) bands (ev): -8.3015 -8.3015 -6.9974 -6.9974 -3.4859 -3.4859 -0.2686 -0.2686 0.8889 0.8889 1.4808 1.4808 2.9044 2.9044 3.4674 3.4674 5.3602 5.3602 6.4274 6.4274 7.7367 7.7367 7.9759 7.9759 10.8027 10.8027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1543 ( 2538 PWs) bands (ev): -8.1804 -8.1803 -7.2116 -7.2114 -3.4369 -3.4294 0.1695 0.2168 0.7088 0.7435 1.5529 1.5773 2.9499 3.1922 3.2973 3.3607 4.1366 4.4501 6.7846 6.8432 7.5598 7.5940 8.1146 8.1312 11.1202 11.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3087 ( 2510 PWs) bands (ev): -7.9794 -7.9794 -7.4988 -7.4988 -3.3851 -3.3851 0.4072 0.4072 1.2086 1.2086 1.6350 1.6350 2.6568 2.6568 3.0265 3.0265 3.8365 3.8365 7.1831 7.1831 7.2659 7.2659 8.4340 8.4340 10.4837 10.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2537 PWs) bands (ev): -8.7292 -8.7290 -7.2586 -7.2586 -2.9437 -2.9261 0.1974 0.2538 1.4480 1.7935 1.9923 2.1040 3.3910 3.6780 3.6880 4.1305 4.9929 5.1249 6.7633 6.8723 7.2594 7.3382 8.4173 8.5697 10.1100 10.1448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1543 ( 2550 PWs) bands (ev): -8.6152 -8.6149 -7.4837 -7.4837 -2.7306 -2.7091 0.5381 0.6015 1.4886 1.7728 1.8507 1.9631 3.2118 3.3957 3.4892 3.7237 4.4690 4.7379 7.0277 7.1305 7.4806 7.6175 8.1983 8.3374 10.4463 10.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3087 ( 2556 PWs) bands (ev): -8.4449 -8.4446 -7.7553 -7.7552 -2.5296 -2.5049 1.2724 1.2984 1.3887 1.5752 1.8603 2.0322 2.4256 2.4788 3.0824 3.2770 4.5306 4.8843 7.1967 7.2906 7.6665 7.9004 8.0252 8.1174 10.9650 11.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2529 PWs) bands (ev): -8.3847 -8.3837 -7.0445 -7.0444 -3.3379 -3.2947 -0.1587 -0.1582 0.7995 1.1220 1.1555 1.2953 2.9362 3.2493 3.3580 3.8549 5.2769 5.3950 6.8157 6.8951 7.4725 7.5444 8.3993 8.6381 10.2613 10.2861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1543 ( 2527 PWs) bands (ev): -8.2650 -8.2640 -7.2616 -7.2614 -3.2595 -3.2143 0.2709 0.3279 0.8350 1.0095 1.1164 1.2668 2.7467 3.0213 3.4130 3.9596 4.2494 4.5729 7.1484 7.2970 7.7891 7.8599 8.1497 8.3388 10.6106 10.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3087 ( 2526 PWs) bands (ev): -8.0716 -8.0705 -7.5449 -7.5449 -3.1890 -3.1431 0.6350 0.7935 0.8931 1.1612 1.5084 1.5330 2.4581 2.6121 2.6514 2.8205 4.2615 4.6349 7.5011 7.7071 7.8243 7.9368 8.0779 8.1917 10.9713 11.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2518 PWs) bands (ev): -8.2040 -8.2023 -6.9410 -6.9409 -3.5910 -3.5387 -0.2462 -0.2055 0.5824 0.8405 0.8520 1.0028 2.7600 3.0660 3.1233 3.6082 5.4107 5.5166 6.6810 6.7377 7.5812 7.6320 8.2920 8.5451 10.8809 10.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1543 ( 2522 PWs) bands (ev): -8.0814 -8.0796 -7.1514 -7.1511 -3.5597 -3.5073 0.1589 0.2720 0.5614 0.7504 0.8788 1.0746 2.5663 2.8332 3.3080 3.9243 4.2137 4.5374 7.0279 7.1538 7.9297 7.9814 8.0134 8.2171 11.1601 11.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3087 ( 2546 PWs) bands (ev): -7.8712 -7.8692 -7.4435 -7.4435 -3.5298 -3.4782 0.3227 0.4785 0.6424 0.9331 1.5458 1.5823 2.3585 2.6094 2.6698 2.7596 4.0540 4.4061 7.4172 7.6262 7.6333 7.7650 8.3106 8.3540 10.7515 10.8143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2518 PWs) bands (ev): -8.1631 -8.1605 -6.9167 -6.9167 -3.5885 -3.5074 -0.1356 -0.0990 0.0216 0.3745 0.9279 1.1923 2.1805 2.6455 3.3780 3.9822 5.4267 5.5876 6.5612 6.5995 8.2214 8.3698 8.8199 9.1795 10.4018 10.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1543 ( 2513 PWs) bands (ev): -8.0400 -8.0373 -7.1254 -7.1252 -3.5644 -3.4840 0.0845 0.3123 0.3977 0.4993 0.8699 1.0297 1.9779 2.3889 3.5547 4.2404 4.3703 4.5814 6.9549 7.1027 8.4530 8.5997 8.7503 8.7818 10.6889 10.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3087 ( 2540 PWs) bands (ev): -7.8259 -7.8228 -7.4197 -7.4197 -3.5412 -3.4619 0.1927 0.4403 0.5508 0.7834 1.3552 1.6506 1.9817 2.1484 2.6295 2.7698 4.3313 4.8105 7.4614 7.7026 8.1129 8.3051 8.8073 8.9419 11.3963 11.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8757 ev ! total energy = -78.55348624 Ry Harris-Foulkes estimate = -78.55348624 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.64820618 Ry hartree contribution = 6.39315187 Ry xc contribution = -38.22788396 Ry ewald contribution = -50.36696033 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GeI2.save init_run : 6.25s CPU 22.71s WALL ( 1 calls) electrons : 17.37s CPU 20.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 1.70s WALL ( 1 calls) potinit : 0.49s CPU 2.62s WALL ( 1 calls) Called by electrons: c_bands : 13.38s CPU 14.18s WALL ( 9 calls) sum_band : 2.27s CPU 3.19s WALL ( 9 calls) v_of_rho : 0.36s CPU 1.47s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.35s CPU 0.86s WALL ( 9 calls) newd : 0.87s CPU 1.12s WALL ( 9 calls) mix_rho : 0.52s CPU 1.31s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 456 calls) cegterg : 12.58s CPU 12.80s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.27s WALL ( 216 calls) addusdens : 0.16s CPU 0.25s WALL ( 9 calls) Called by *egterg: h_psi : 7.82s CPU 8.76s WALL ( 878 calls) s_psi : 0.66s CPU 0.80s WALL ( 878 calls) g_psi : 0.01s CPU 0.15s WALL ( 638 calls) cdiaghg : 2.42s CPU 2.39s WALL ( 830 calls) cegterg:over : 0.90s CPU 0.74s WALL ( 638 calls) cegterg:upda : 0.02s CPU 0.10s WALL ( 638 calls) cegterg:last : 0.00s CPU 0.05s WALL ( 216 calls) Called by h_psi: h_psi:vloc : 6.51s CPU 6.79s WALL ( 878 calls) h_psi:vnl : 1.30s CPU 1.96s WALL ( 878 calls) add_vuspsi : 0.26s CPU 0.59s WALL ( 878 calls) General routines calbec : 1.39s CPU 1.42s WALL ( 1094 calls) fft : 0.72s CPU 2.35s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 7.48s CPU 7.64s WALL ( 67148 calls) interpolate : 0.20s CPU 0.29s WALL ( 72 calls) Parallel routines fft_scatter : 6.40s CPU 6.71s WALL ( 67493 calls) PWSCF : 0m28.03s CPU 1m16.29s WALL This run was terminated on: 17:30:20 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=