Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 99 26 3739 3739 520 Max 100 100 27 3742 3742 525 Sum 7153 7153 1929 269325 269325 37593 bravais-lattice index = 14 lattice parameter (alat) = 15.2320 a.u. unit-cell volume = 1906.8753 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 15.231992 celldm(2)= 1.000000 celldm(3)= 0.574412 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.342950 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.342950 0.939354 0.000000 ) a(3) = ( 0.000000 0.000000 0.574412 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.365092 -0.000000 ) b(2) = ( 0.000000 1.064562 -0.000000 ) b(3) = ( 0.000000 0.000000 1.740912 ) PseudoPot. # 1 for Ge read from file: /users/gautes/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 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 Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3481824), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6963649), wk = 0.0444444 k( 4) = ( 0.0000000 0.3548540 -0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3548540 0.3481824), wk = 0.0888889 k( 6) = ( 0.0000000 0.3548540 0.6963649), wk = 0.0888889 k( 7) = ( 0.3333333 0.1216973 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.1216973 0.3481824), wk = 0.0888889 k( 9) = ( 0.3333333 0.1216973 0.6963649), wk = 0.0888889 k( 10) = ( 0.3333333 0.4765512 -0.0000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.4765512 0.3481824), wk = 0.0888889 k( 12) = ( 0.3333333 0.4765512 0.6963649), wk = 0.0888889 k( 13) = ( 0.3333333 -0.2331567 0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 -0.2331567 0.3481824), wk = 0.0888889 k( 15) = ( 0.3333333 -0.2331567 0.6963649), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0888889 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0888889 k( 7) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0888889 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 13) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0888889 k( 15) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0888889 Dense grid: 269325 G-vectors FFT dimensions: ( 100, 100, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 962, 70) NL pseudopotentials 1.85 Mb ( 481, 252) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 3741) G-vector shells 0.01 Mb ( 1920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.11 Mb ( 962, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.54 Mb ( 252, 2, 70) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 57.93267, renormalised to 58.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 45.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 5.7 total cpu time spent up to now is 24.2 secs total energy = -255.56363708 Ry Harris-Foulkes estimate = -255.59904167 Ry estimated scf accuracy < 0.09586364 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.7 total cpu time spent up to now is 32.0 secs total energy = -255.56892078 Ry Harris-Foulkes estimate = -255.58447183 Ry estimated scf accuracy < 0.02645646 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 3.5 total cpu time spent up to now is 40.6 secs total energy = -255.57326930 Ry Harris-Foulkes estimate = -255.58090362 Ry estimated scf accuracy < 0.01721734 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 3.5 total cpu time spent up to now is 49.2 secs total energy = -255.57662254 Ry Harris-Foulkes estimate = -255.57846608 Ry estimated scf accuracy < 0.00493363 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-06, avg # of iterations = 2.7 total cpu time spent up to now is 57.0 secs total energy = -255.57743604 Ry Harris-Foulkes estimate = -255.57757642 Ry estimated scf accuracy < 0.00032014 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-07, avg # of iterations = 2.3 total cpu time spent up to now is 64.6 secs total energy = -255.57750571 Ry Harris-Foulkes estimate = -255.57752661 Ry estimated scf accuracy < 0.00005077 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-08, avg # of iterations = 2.1 total cpu time spent up to now is 72.0 secs total energy = -255.57751651 Ry Harris-Foulkes estimate = -255.57751744 Ry estimated scf accuracy < 0.00000282 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 2.2 total cpu time spent up to now is 79.6 secs total energy = -255.57751707 Ry Harris-Foulkes estimate = -255.57751712 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 3.7 total cpu time spent up to now is 89.4 secs total energy = -255.57751709 Ry Harris-Foulkes estimate = -255.57751714 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.2 total cpu time spent up to now is 96.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33653 PWs) bands (ev): -43.7026 -43.7026 -42.9305 -42.9305 -42.9224 -42.9224 -42.9136 -42.9136 -42.9128 -42.9128 -42.8916 -42.8916 -42.8225 -42.8225 -42.8181 -42.8181 -42.8068 -42.8068 -42.8061 -42.8061 -42.8031 -42.8031 -42.8015 -42.8015 -42.6060 -42.6060 -42.6057 -42.6057 -5.8852 -5.8852 -4.3953 -4.3953 -4.2065 -4.2065 -3.8449 -3.8449 0.1209 0.1209 0.1918 0.1918 0.3162 0.3162 1.3289 1.3289 1.7441 1.7441 2.1476 2.1476 2.9698 2.9698 3.1543 3.1543 3.2343 3.2343 3.5000 3.5000 3.5606 3.5606 4.3589 4.3589 4.6158 4.6158 4.8249 4.8249 5.2582 5.2582 5.3690 5.3690 5.4814 5.4815 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9758 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3482 ( 33684 PWs) bands (ev): -43.7025 -43.7025 -42.9298 -42.9298 -42.9217 -42.9217 -42.9130 -42.9130 -42.9121 -42.9121 -42.8915 -42.8915 -42.8225 -42.8225 -42.8180 -42.8180 -42.8077 -42.8077 -42.8068 -42.8068 -42.8036 -42.8036 -42.8022 -42.8022 -42.6061 -42.6061 -42.6058 -42.6058 -5.8272 -5.8272 -4.3269 -4.3269 -4.1214 -4.1214 -3.7429 -3.7429 0.2182 0.2182 0.3772 0.3772 0.4867 0.4867 0.7731 0.7731 1.4117 1.4117 1.9050 1.9050 2.3153 2.3153 2.4749 2.4749 2.7996 2.7996 2.8577 2.8577 2.8964 2.8964 3.9560 3.9560 4.6381 4.6381 4.6842 4.6842 5.0994 5.0994 5.5907 5.5907 5.7294 5.7294 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.6964 ( 33642 PWs) bands (ev): -43.7024 -43.7024 -42.9286 -42.9286 -42.9206 -42.9206 -42.9120 -42.9120 -42.9110 -42.9110 -42.8913 -42.8913 -42.8224 -42.8224 -42.8177 -42.8177 -42.8091 -42.8091 -42.8079 -42.8079 -42.8046 -42.8046 -42.8035 -42.8035 -42.6062 -42.6062 -42.6059 -42.6059 -5.7253 -5.7253 -4.2100 -4.2100 -3.9684 -3.9684 -3.5547 -3.5547 0.0981 0.0981 0.3036 0.3036 0.8305 0.8305 0.9657 0.9657 1.0899 1.0899 1.1291 1.1291 1.4135 1.4135 1.7441 1.7441 1.9441 1.9441 2.1212 2.1212 2.9303 2.9303 3.6150 3.6150 4.0741 4.0741 5.0656 5.0656 5.1942 5.1942 5.2230 5.2230 6.1919 6.1919 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3549-0.0000 ( 33664 PWs) bands (ev): -43.7026 -43.7026 -42.9288 -42.9288 -42.9236 -42.9236 -42.9145 -42.9145 -42.9131 -42.9131 -42.8909 -42.8909 -42.8224 -42.8224 -42.8183 -42.8183 -42.8067 -42.8067 -42.8064 -42.8064 -42.8025 -42.8025 -42.8018 -42.8018 -42.6059 -42.6059 -42.6058 -42.6058 -5.8678 -5.8678 -4.4595 -4.4595 -4.2617 -4.2617 -3.7522 -3.7522 0.0014 0.0014 0.4575 0.4575 0.8766 0.8766 1.2028 1.2028 1.5135 1.5135 2.1233 2.1233 2.2649 2.2649 2.5318 2.5318 3.0109 3.0109 3.2716 3.2716 3.9933 3.9933 4.3087 4.3087 4.7355 4.7355 4.9527 4.9527 5.1878 5.1878 5.4833 5.4833 5.6488 5.6488 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7230 0.7230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3549 0.3482 ( 33666 PWs) bands (ev): -43.7025 -43.7025 -42.9281 -42.9281 -42.9229 -42.9229 -42.9139 -42.9139 -42.9125 -42.9125 -42.8908 -42.8908 -42.8223 -42.8223 -42.8181 -42.8181 -42.8075 -42.8075 -42.8071 -42.8071 -42.8032 -42.8032 -42.8025 -42.8025 -42.6060 -42.6060 -42.6059 -42.6059 -5.8142 -5.8142 -4.3612 -4.3612 -4.1766 -4.1766 -3.6758 -3.6758 0.1654 0.1654 0.4919 0.4919 0.7582 0.7582 1.0110 1.0110 1.4148 1.4148 1.6836 1.6836 2.0831 2.0831 2.2658 2.2658 2.3054 2.3054 2.6497 2.6497 3.0024 3.0024 3.9037 3.9037 4.6317 4.6317 5.0674 5.0674 5.3602 5.3602 5.8989 5.8989 6.1278 6.1279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3549 0.6964 ( 33670 PWs) bands (ev): -43.7024 -43.7024 -42.9270 -42.9270 -42.9217 -42.9217 -42.9129 -42.9129 -42.9114 -42.9114 -42.8905 -42.8905 -42.8222 -42.8222 -42.8178 -42.8178 -42.8089 -42.8089 -42.8083 -42.8083 -42.8042 -42.8042 -42.8036 -42.8036 -42.6061 -42.6061 -42.6060 -42.6060 -5.7211 -5.7211 -4.1762 -4.1762 -4.0221 -4.0221 -3.5530 -3.5530 0.0546 0.0546 0.3818 0.3818 0.6341 0.6341 0.9860 0.9860 1.1660 1.1660 1.2922 1.2922 1.4699 1.4699 1.8662 1.8662 2.1593 2.1593 2.2819 2.2819 2.4127 2.4127 3.2560 3.2560 4.1720 4.1720 4.7131 4.7131 4.8764 4.8764 5.9210 5.9210 6.0438 6.0438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8912 0.8912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1217-0.0000 ( 33664 PWs) bands (ev): -43.7026 -43.7026 -42.9289 -42.9289 -42.9235 -42.9235 -42.9144 -42.9144 -42.9133 -42.9133 -42.8909 -42.8909 -42.8224 -42.8224 -42.8183 -42.8183 -42.8068 -42.8068 -42.8063 -42.8063 -42.8026 -42.8026 -42.8018 -42.8018 -42.6059 -42.6059 -42.6058 -42.6058 -5.8678 -5.8678 -4.4595 -4.4595 -4.2617 -4.2617 -3.7522 -3.7522 0.0014 0.0014 0.4575 0.4575 0.8766 0.8766 1.2028 1.2028 1.5135 1.5135 2.1233 2.1233 2.2649 2.2649 2.5318 2.5318 3.0109 3.0109 3.2716 3.2716 3.9933 3.9933 4.3087 4.3087 4.7355 4.7355 4.9527 4.9527 5.1878 5.1878 5.4834 5.4834 5.6488 5.6488 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7232 0.7232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1217 0.3482 ( 33666 PWs) bands (ev): -43.7025 -43.7025 -42.9282 -42.9282 -42.9228 -42.9228 -42.9138 -42.9138 -42.9126 -42.9126 -42.8908 -42.8908 -42.8223 -42.8223 -42.8181 -42.8181 -42.8076 -42.8076 -42.8070 -42.8070 -42.8032 -42.8032 -42.8025 -42.8025 -42.6060 -42.6060 -42.6059 -42.6059 -5.8142 -5.8142 -4.3612 -4.3612 -4.1766 -4.1766 -3.6758 -3.6758 0.1655 0.1655 0.4919 0.4919 0.7582 0.7582 1.0110 1.0110 1.4149 1.4149 1.6836 1.6836 2.0831 2.0831 2.2658 2.2658 2.3054 2.3054 2.6497 2.6497 3.0024 3.0024 3.9038 3.9038 4.6318 4.6318 5.0674 5.0674 5.3602 5.3602 5.8989 5.8989 6.1278 6.1278 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1217 0.6964 ( 33670 PWs) bands (ev): -43.7024 -43.7024 -42.9270 -42.9270 -42.9216 -42.9216 -42.9128 -42.9128 -42.9116 -42.9116 -42.8905 -42.8905 -42.8222 -42.8222 -42.8178 -42.8178 -42.8089 -42.8089 -42.8083 -42.8083 -42.8042 -42.8042 -42.8037 -42.8037 -42.6061 -42.6061 -42.6060 -42.6060 -5.7211 -5.7211 -4.1762 -4.1762 -4.0221 -4.0221 -3.5530 -3.5530 0.0546 0.0546 0.3818 0.3818 0.6341 0.6341 0.9859 0.9859 1.1660 1.1660 1.2922 1.2922 1.4699 1.4699 1.8662 1.8662 2.1594 2.1594 2.2819 2.2819 2.4127 2.4127 3.2561 3.2561 4.1720 4.1720 4.7131 4.7131 4.8764 4.8764 5.9210 5.9210 6.0438 6.0438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8910 0.8910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4766-0.0000 ( 33630 PWs) bands (ev): -43.7026 -43.7026 -42.9270 -42.9270 -42.9236 -42.9236 -42.9184 -42.9184 -42.9117 -42.9117 -42.8903 -42.8903 -42.8223 -42.8223 -42.8184 -42.8184 -42.8072 -42.8072 -42.8059 -42.8059 -42.8022 -42.8022 -42.8020 -42.8020 -42.6059 -42.6059 -42.6058 -42.6058 -5.8575 -5.8575 -4.4224 -4.4224 -4.3434 -4.3434 -3.7459 -3.7459 0.2669 0.2669 0.2858 0.2858 1.2334 1.2334 1.5124 1.5124 1.6670 1.6670 1.7766 1.7766 2.0695 2.0695 2.4036 2.4036 2.4993 2.4993 2.8074 2.8074 3.9745 3.9745 4.0690 4.0690 4.8219 4.8219 4.9965 4.9965 5.1480 5.1480 5.8649 5.8649 5.9395 5.9395 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.4766 0.3482 ( 33645 PWs) bands (ev): -43.7025 -43.7025 -42.9263 -42.9263 -42.9228 -42.9228 -42.9178 -42.9178 -42.9111 -42.9111 -42.8901 -42.8901 -42.8222 -42.8222 -42.8182 -42.8182 -42.8079 -42.8079 -42.8068 -42.8068 -42.8029 -42.8029 -42.8027 -42.8027 -42.6060 -42.6060 -42.6058 -42.6058 -5.8066 -5.8066 -4.3181 -4.3181 -4.2529 -4.2529 -3.6714 -3.6714 0.2553 0.2553 0.4006 0.4006 0.9416 0.9416 1.4491 1.4491 1.4883 1.4883 1.6683 1.6683 1.7086 1.7086 1.9919 1.9919 2.3143 2.3143 2.4485 2.4485 2.8630 2.8630 3.9954 3.9954 4.6238 4.6238 4.7900 4.7900 5.3839 5.3839 5.6881 5.6881 6.1603 6.1603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4766 0.6964 ( 33702 PWs) bands (ev): -43.7024 -43.7024 -42.9252 -42.9252 -42.9215 -42.9215 -42.9168 -42.9168 -42.9101 -42.9101 -42.8899 -42.8899 -42.8222 -42.8222 -42.8179 -42.8179 -42.8091 -42.8091 -42.8083 -42.8083 -42.8041 -42.8041 -42.8036 -42.8036 -42.6062 -42.6062 -42.6060 -42.6060 -5.7186 -5.7186 -4.1162 -4.1162 -4.0881 -4.0881 -3.5548 -3.5548 -0.0868 -0.0868 0.3661 0.3661 0.5937 0.5937 1.0249 1.0249 1.1267 1.1267 1.4373 1.4373 1.7532 1.7532 1.9866 1.9866 2.1900 2.1900 2.2604 2.2604 2.4345 2.4345 3.1331 3.1331 4.2450 4.2450 4.4259 4.4259 5.0959 5.0959 5.5312 5.5312 5.5458 5.5458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2332 0.0000 ( 33612 PWs) bands (ev): -43.7026 -43.7026 -42.9268 -42.9268 -42.9240 -42.9240 -42.9179 -42.9179 -42.9119 -42.9119 -42.8903 -42.8903 -42.8223 -42.8223 -42.8184 -42.8184 -42.8073 -42.8073 -42.8057 -42.8057 -42.8026 -42.8026 -42.8018 -42.8018 -42.6060 -42.6060 -42.6057 -42.6057 -5.8648 -5.8648 -4.3990 -4.3990 -4.2704 -4.2704 -3.8561 -3.8561 0.0892 0.0892 0.6624 0.6624 0.7107 0.7107 1.5465 1.5465 1.7863 1.7863 2.0234 2.0234 2.1774 2.1774 2.7179 2.7179 2.7932 2.7932 3.1561 3.1561 3.3729 3.3729 3.7060 3.7060 4.1311 4.1311 4.5222 4.5222 5.6103 5.6103 5.6346 5.6346 5.7379 5.7379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.0015 0.0015 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 = 0.3333-0.2332 0.3482 ( 33660 PWs) bands (ev): -43.7025 -43.7025 -42.9261 -42.9261 -42.9233 -42.9233 -42.9173 -42.9173 -42.9113 -42.9113 -42.8902 -42.8902 -42.8223 -42.8223 -42.8182 -42.8182 -42.8081 -42.8081 -42.8065 -42.8065 -42.8033 -42.8033 -42.8024 -42.8024 -42.6061 -42.6061 -42.6058 -42.6058 -5.8119 -5.8119 -4.3136 -4.3136 -4.1838 -4.1838 -3.7533 -3.7533 0.1749 0.1749 0.6168 0.6168 0.7763 0.7763 0.8508 0.8508 1.8697 1.8697 1.9296 1.9296 1.9479 1.9479 2.2605 2.2605 2.3148 2.3148 2.5992 2.5992 2.6910 2.6910 3.6637 3.6637 4.2751 4.2751 4.9534 4.9534 5.1254 5.1254 5.3541 5.3541 6.0822 6.0822 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2332 0.6964 ( 33683 PWs) bands (ev): -43.7024 -43.7024 -42.9249 -42.9249 -42.9221 -42.9221 -42.9162 -42.9162 -42.9103 -42.9103 -42.8899 -42.8899 -42.8222 -42.8222 -42.8178 -42.8178 -42.8093 -42.8093 -42.8080 -42.8080 -42.8044 -42.8044 -42.8034 -42.8034 -42.6062 -42.6062 -42.6059 -42.6059 -5.7202 -5.7202 -4.1597 -4.1597 -4.0272 -4.0272 -3.5628 -3.5628 -0.0140 -0.0140 0.1881 0.1881 0.5218 0.5218 0.7294 0.7294 1.3153 1.3153 1.6624 1.6624 1.7399 1.7399 1.8721 1.8721 2.3095 2.3095 2.4798 2.4798 2.6078 2.6078 3.6045 3.6045 4.0633 4.0633 4.1504 4.1504 4.4485 4.4485 5.4580 5.4580 5.5113 5.5113 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 3.2846 ev ! total energy = -255.57751711 Ry Harris-Foulkes estimate = -255.57751712 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.08140311 Ry hartree contribution = 54.44091683 Ry xc contribution = -77.50267765 Ry ewald contribution = -114.43411972 Ry smearing contrib. (-TS) = -0.00023347 Ry convergence has been achieved in 10 iterations Writing output data file Li7Ge2.save init_run : 6.11s CPU 6.24s WALL ( 1 calls) electrons : 88.81s CPU 90.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.84s CPU 5.93s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 76.78s CPU 77.58s WALL ( 11 calls) sum_band : 11.58s CPU 11.69s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 0.24s CPU 0.25s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.40s WALL ( 345 calls) cegterg : 72.70s CPU 73.43s WALL ( 165 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.26s WALL ( 165 calls) addusdens : 0.20s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 57.45s CPU 58.08s WALL ( 684 calls) s_psi : 2.57s CPU 2.50s WALL ( 684 calls) g_psi : 0.09s CPU 0.11s WALL ( 504 calls) cdiaghg : 9.48s CPU 9.63s WALL ( 654 calls) cegterg:over : 2.70s CPU 2.67s WALL ( 504 calls) cegterg:upda : 2.52s CPU 2.42s WALL ( 504 calls) cegterg:last : 0.92s CPU 0.90s WALL ( 165 calls) cdiaghg:chol : 0.44s CPU 0.41s WALL ( 654 calls) cdiaghg:inve : 0.25s CPU 0.27s WALL ( 654 calls) cdiaghg:para : 0.49s CPU 0.56s WALL ( 1308 calls) Called by h_psi: h_psi:vloc : 51.43s CPU 52.01s WALL ( 684 calls) h_psi:vnl : 5.86s CPU 5.91s WALL ( 684 calls) add_vuspsi : 2.63s CPU 2.66s WALL ( 684 calls) General routines calbec : 4.32s CPU 4.37s WALL ( 849 calls) fft : 0.20s CPU 0.21s WALL ( 211 calls) fftw : 58.63s CPU 59.21s WALL ( 147928 calls) Parallel routines fft_scatter : 31.88s CPU 32.01s WALL ( 148139 calls) PWSCF : 1m41.76s CPU 1m45.33s WALL This run was terminated on: 21: 0:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=