Program PWSCF v.5.1.1 starts on 23Jul2015 at 14:41:20 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 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 16 14 4 946 776 122 Max 17 15 5 961 799 135 Sum 807 711 211 45899 37905 6137 bravais-lattice index = 14 lattice parameter (alat) = 6.8899 a.u. unit-cell volume = 1108.6216 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 6.889941 celldm(2)= 1.179100 celldm(3)= 2.874657 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.179100 0.000000 ) a(3) = ( 0.000000 0.000000 2.874657 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.848104 -0.000000 ) b(3) = ( 0.000000 0.000000 0.347868 ) 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5895502 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4373286 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5895502 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4373286 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5895502 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4373286 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5895502 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4373286 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1159559), wk = 0.0222222 k( 3) = ( 0.0000000 0.1696208 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1696208 0.1159559), wk = 0.0444444 k( 5) = ( 0.0000000 0.3392417 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3392417 0.1159559), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1159559), wk = 0.0444444 k( 9) = ( 0.1666667 0.1696208 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1696208 0.1159559), wk = 0.0888889 k( 11) = ( 0.1666667 0.3392417 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3392417 0.1159559), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1159559), wk = 0.0444444 k( 15) = ( 0.3333333 0.1696208 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1696208 0.1159559), wk = 0.0888889 k( 17) = ( 0.3333333 0.3392417 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3392417 0.1159559), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1159559), wk = 0.0222222 k( 21) = ( -0.5000000 0.1696208 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1696208 0.1159559), wk = 0.0444444 k( 23) = ( -0.5000000 0.3392417 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3392417 0.1159559), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 45899 G-vectors FFT dimensions: ( 30, 36, 90) Smooth grid: 37905 G-vectors FFT dimensions: ( 27, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 206, 48) NL pseudopotentials 0.30 Mb ( 103, 192) Each V/rho on FFT grid 0.03 Mb ( 2160) Each G-vector array 0.01 Mb ( 961) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 206, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.28 Mb ( 192, 2, 48) Arrays for rho mixing 0.26 Mb ( 2160, 8) Initial potential from superposition of free atoms starting charge 39.99707, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 53.0 secs per-process dynamical memory: 31.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.0 secs total energy = -131.02008471 Ry Harris-Foulkes estimate = -131.10272993 Ry estimated scf accuracy < 0.23735921 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.6 secs total energy = -131.04128816 Ry Harris-Foulkes estimate = -131.04661159 Ry estimated scf accuracy < 0.03205264 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 3.3 total cpu time spent up to now is 79.5 secs total energy = -131.04362759 Ry Harris-Foulkes estimate = -131.04420977 Ry estimated scf accuracy < 0.00882190 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 3.2 total cpu time spent up to now is 85.2 secs total energy = -131.04423134 Ry Harris-Foulkes estimate = -131.04428744 Ry estimated scf accuracy < 0.00045324 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 5.2 total cpu time spent up to now is 93.3 secs total energy = -131.04431404 Ry Harris-Foulkes estimate = -131.04433252 Ry estimated scf accuracy < 0.00005830 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 98.6 secs total energy = -131.04432085 Ry Harris-Foulkes estimate = -131.04432140 Ry estimated scf accuracy < 0.00000528 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.6 total cpu time spent up to now is 104.5 secs total energy = -131.04432209 Ry Harris-Foulkes estimate = -131.04432200 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.01E-10, avg # of iterations = 2.5 total cpu time spent up to now is 111.0 secs total energy = -131.04432217 Ry Harris-Foulkes estimate = -131.04432216 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 117.4 secs total energy = -131.04432218 Ry Harris-Foulkes estimate = -131.04432218 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 2.2 total cpu time spent up to now is 124.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4719 PWs) bands (ev): -8.5785 -8.5785 -8.1943 -8.1943 -6.9892 -6.9892 -6.3512 -6.3512 -1.9996 -1.9996 -1.3770 -1.3770 0.2462 0.2462 0.9120 0.9120 1.1616 1.1616 1.9649 1.9649 2.2208 2.2208 2.4667 2.4667 2.5492 2.5492 2.9261 2.9261 3.8255 3.8255 4.0034 4.0034 4.3843 4.3843 5.2077 5.2077 5.2123 5.2123 6.0659 6.0659 7.1698 7.1698 8.6088 8.6088 8.8082 8.8082 9.0870 9.0870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1160 ( 4722 PWs) bands (ev): -8.5034 -8.5034 -8.3183 -8.3183 -6.8041 -6.8041 -6.4920 -6.4920 -1.8928 -1.8928 -1.6028 -1.6028 0.6167 0.6167 1.0086 1.0086 1.0297 1.0297 1.4664 1.4664 2.5960 2.5960 2.6520 2.6520 2.6670 2.6670 2.8066 2.8066 3.8730 3.8730 4.0137 4.0137 4.2603 4.2603 4.3703 4.3703 5.4787 5.4787 5.8976 5.8976 8.1222 8.1222 8.4625 8.4625 8.5820 8.5820 8.8988 8.8988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1696-0.0000 ( 4712 PWs) bands (ev): -8.3786 -8.3786 -8.0071 -8.0071 -7.0069 -7.0069 -6.4711 -6.4711 -2.5468 -2.5468 -1.5420 -1.5420 -0.6209 -0.6209 0.1532 0.1532 0.9237 0.9237 2.5062 2.5062 2.7452 2.7452 3.0975 3.0975 3.1914 3.1914 3.3095 3.3095 3.8601 3.8601 4.3265 4.3265 4.5838 4.5838 4.6813 4.6813 5.7864 5.7864 5.9025 5.9025 7.3952 7.3952 8.2247 8.2247 8.7465 8.7466 8.8559 8.8559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1696 0.1160 ( 4719 PWs) bands (ev): -8.3067 -8.3067 -8.1283 -8.1283 -6.8453 -6.8453 -6.5848 -6.5848 -2.3803 -2.3803 -1.9263 -1.9263 -0.3472 -0.3472 0.0326 0.0326 1.3121 1.3121 2.1698 2.1698 2.8113 2.8113 2.9770 2.9770 3.1376 3.1376 3.3610 3.3610 4.0068 4.0068 4.2308 4.2308 4.5808 4.5808 4.9983 4.9983 5.2365 5.2365 5.6136 5.6136 8.0780 8.0780 8.4842 8.4842 8.7328 8.7328 8.8307 8.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3392-0.0000 ( 4716 PWs) bands (ev): -7.8482 -7.8482 -7.5073 -7.5073 -7.2609 -7.2609 -6.8970 -6.8970 -2.8408 -2.8408 -2.1113 -2.1113 -1.5736 -1.5736 -0.8819 -0.8819 1.5045 1.5045 2.5382 2.5382 3.2509 3.2509 3.5527 3.5527 3.7403 3.7403 4.0411 4.0411 4.1423 4.1423 4.1985 4.1985 4.6374 4.6374 5.6253 5.6253 5.7352 5.7352 5.9272 5.9272 7.5180 7.5180 8.2038 8.2038 8.3090 8.3090 8.3282 8.3282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3392 0.1160 ( 4741 PWs) bands (ev): -7.7907 -7.7907 -7.6394 -7.6394 -7.1251 -7.1251 -6.9624 -6.9624 -2.6617 -2.6617 -2.2675 -2.2675 -1.5243 -1.5243 -1.1442 -1.1442 2.0448 2.0448 2.9292 2.9292 3.2948 3.2948 3.3183 3.3183 3.4347 3.4347 3.8579 3.8579 3.9714 3.9714 4.0045 4.0045 4.8595 4.8595 5.1875 5.1875 5.9089 5.9089 5.9359 5.9359 7.6083 7.6083 7.9765 7.9765 8.3841 8.3841 8.8050 8.8051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4752 PWs) bands (ev): -8.3512 -8.3512 -7.9822 -7.9822 -6.8358 -6.8358 -6.2753 -6.2753 -2.2369 -2.2369 -1.6858 -1.6858 0.2585 0.2585 0.2744 0.2744 0.7414 0.7414 2.0726 2.0726 2.1940 2.1940 2.3904 2.3904 2.5215 2.5215 2.8109 2.8109 3.8422 3.8422 3.8817 3.8817 4.1320 4.1320 5.2593 5.2593 5.5650 5.5650 5.8356 5.8356 7.3930 7.3930 8.3599 8.3599 8.9789 8.9789 9.1522 9.1522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1160 ( 4725 PWs) bands (ev): -8.2787 -8.2787 -8.1005 -8.1005 -6.6698 -6.6698 -6.3958 -6.3958 -2.1396 -2.1396 -1.8777 -1.8777 0.2972 0.2972 0.3280 0.3280 1.0023 1.0023 1.6523 1.6523 2.1885 2.1885 2.4070 2.4070 2.8558 2.8558 2.9787 2.9787 3.7293 3.7293 3.7972 3.7972 4.0774 4.0774 4.6335 4.6335 5.6368 5.6368 5.8318 5.8318 8.0901 8.0901 8.6439 8.6439 8.8833 8.8833 9.3231 9.3231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1696-0.0000 ( 4724 PWs) bands (ev): -8.1590 -8.1590 -7.8036 -7.8036 -6.8577 -6.8577 -6.3824 -6.3824 -2.5642 -2.5642 -1.6563 -1.6563 -0.6522 -0.6522 -0.0827 -0.0827 0.9591 0.9591 1.4918 1.4918 1.8635 1.8635 2.8074 2.8074 3.1586 3.1586 3.5496 3.5496 3.7461 3.7461 3.7831 3.7831 4.7466 4.7466 4.7896 4.7896 5.6926 5.6926 5.8402 5.8402 7.6024 7.6024 8.4474 8.4474 8.6423 8.6423 8.7377 8.7377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1696 0.1160 ( 4732 PWs) bands (ev): -8.0897 -8.0897 -7.9188 -7.9188 -6.7123 -6.7123 -6.4814 -6.4814 -2.4041 -2.4041 -1.9820 -1.9820 -0.4681 -0.4681 -0.2072 -0.2072 1.3115 1.3115 1.5553 1.5553 1.9719 1.9719 2.4478 2.4478 3.0334 3.0334 3.3328 3.3328 3.8340 3.8340 3.8900 3.8900 4.7579 4.7579 4.9193 4.9193 5.4165 5.4165 5.7319 5.7319 8.1071 8.1071 8.3426 8.3426 8.8132 8.8132 9.0304 9.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3392-0.0000 ( 4728 PWs) bands (ev): -7.6534 -7.6534 -7.3313 -7.3313 -7.1015 -7.1015 -6.7662 -6.7662 -2.6977 -2.6977 -1.9768 -1.9768 -1.5124 -1.5124 -0.8941 -0.8941 1.6397 1.6397 1.7088 1.7088 2.0536 2.0536 2.5804 2.5804 2.7349 2.7349 3.0202 3.0202 3.9617 3.9617 4.3175 4.3175 5.0183 5.0183 5.1170 5.1170 5.6124 5.6124 5.6848 5.6848 7.8389 7.8389 8.4221 8.4221 8.5064 8.5064 9.1170 9.1170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3392 0.1160 ( 4732 PWs) bands (ev): -7.5987 -7.5987 -7.4556 -7.4556 -6.9757 -6.9757 -6.8259 -6.8259 -2.5267 -2.5267 -2.1484 -2.1484 -1.4392 -1.4392 -1.1084 -1.1084 1.7522 1.7522 1.8422 1.8422 2.2950 2.2950 2.5069 2.5069 2.6760 2.6760 3.4026 3.4026 3.5620 3.5620 4.1402 4.1402 4.9821 4.9821 5.1399 5.1399 5.3119 5.3119 5.4988 5.4988 8.3297 8.3297 8.7548 8.7548 8.8448 8.8448 9.1949 9.1949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4734 PWs) bands (ev): -7.7149 -7.7149 -7.4066 -7.4066 -6.5598 -6.5598 -6.2927 -6.2927 -2.7632 -2.7632 -2.2158 -2.2158 -1.3733 -1.3733 -0.7698 -0.7698 1.2680 1.2680 2.0968 2.0968 2.3717 2.3717 2.7858 2.7858 2.9070 2.9070 3.1175 3.1175 3.6528 3.6528 4.0411 4.0411 4.2739 4.2739 5.0476 5.0476 5.1747 5.1747 5.5276 5.5276 7.2764 7.2764 7.8723 7.8723 7.9221 7.9221 8.4086 8.4087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1160 ( 4751 PWs) bands (ev): -7.6527 -7.6527 -7.5031 -7.5031 -6.4710 -6.4710 -6.3420 -6.3420 -2.6587 -2.6587 -2.3907 -2.3907 -1.2349 -1.2349 -0.9355 -0.9355 1.6085 1.6085 2.1958 2.1958 2.2537 2.2537 2.3554 2.3554 3.2837 3.2837 3.3162 3.3162 3.6612 3.6612 3.8122 3.8122 4.2146 4.2146 4.7106 4.7106 5.1836 5.1836 5.3591 5.3591 7.4186 7.4186 7.7474 7.7474 8.3127 8.3127 8.5264 8.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1696-0.0000 ( 4743 PWs) bands (ev): -7.5524 -7.5524 -7.2619 -7.2619 -6.5757 -6.5757 -6.3312 -6.3312 -2.6932 -2.6932 -2.0426 -2.0426 -1.3857 -1.3857 -0.9914 -0.9914 1.0570 1.0570 1.4369 1.4369 1.5365 1.5365 2.2099 2.2099 3.0483 3.0483 3.3249 3.3249 3.4619 3.4619 3.9026 3.9026 3.9938 3.9938 4.9936 4.9936 5.1294 5.1294 5.1795 5.1795 7.4238 7.4238 8.1072 8.1072 8.3497 8.3497 8.6952 8.6952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1696 0.1160 ( 4739 PWs) bands (ev): -7.4943 -7.4943 -7.3537 -7.3537 -6.4943 -6.4943 -6.3768 -6.3768 -2.5616 -2.5616 -2.2456 -2.2456 -1.2837 -1.2837 -1.0944 -1.0944 1.1341 1.1341 1.2924 1.2924 1.9626 1.9626 2.2287 2.2287 2.8934 2.8934 3.0555 3.0555 3.6678 3.6678 3.8885 3.8885 4.0566 4.0566 4.4289 4.4289 5.1686 5.1686 5.3194 5.3194 7.9505 7.9505 8.2411 8.2411 8.4777 8.4777 8.7188 8.7188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3392-0.0000 ( 4745 PWs) bands (ev): -7.1449 -7.1449 -6.9009 -6.9009 -6.7413 -6.7413 -6.5263 -6.5263 -2.4275 -2.4275 -1.8412 -1.8412 -1.6520 -1.6520 -1.3053 -1.3053 0.5979 0.5979 1.1498 1.1498 1.2639 1.2639 1.9777 1.9777 2.0126 2.0126 2.7848 2.7848 2.9936 2.9936 3.6667 3.6667 3.7517 3.7517 4.2923 4.2923 5.0606 5.0606 5.1630 5.1630 7.7960 7.7960 9.0781 9.0781 9.5481 9.5481 9.8577 9.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3392 0.1160 ( 4748 PWs) bands (ev): -7.1022 -7.1022 -6.9929 -6.9929 -6.6575 -6.6575 -6.5626 -6.5626 -2.3026 -2.3026 -2.0238 -2.0238 -1.5466 -1.5466 -1.3876 -1.3876 0.7292 0.7292 1.0382 1.0382 1.2832 1.2832 1.6765 1.6765 2.3521 2.3521 2.8239 2.8239 3.0062 3.0062 3.4824 3.4824 3.9342 3.9342 4.4823 4.4823 4.7363 4.7363 5.0896 5.0896 8.4298 8.4298 9.0166 9.0166 9.5655 9.5655 9.6661 9.6661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4746 PWs) bands (ev): -6.8655 -6.8655 -6.8655 -6.8655 -6.7395 -6.7395 -6.7395 -6.7395 -2.6114 -2.6114 -2.6114 -2.6114 -1.9118 -1.9118 -1.9118 -1.9118 2.0670 2.0670 2.0670 2.0670 2.8127 2.8127 2.8127 2.8127 3.2847 3.2847 3.2847 3.2847 3.7845 3.7845 3.7845 3.7845 4.5894 4.5894 4.5894 4.5894 4.9398 4.9398 4.9398 4.9398 7.5914 7.5914 7.5914 7.5914 7.6398 7.6398 7.6398 7.6398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1160 ( 4720 PWs) bands (ev): -6.8355 -6.8355 -6.8355 -6.8355 -6.7726 -6.7726 -6.7726 -6.7726 -2.4556 -2.4556 -2.4556 -2.4556 -2.1098 -2.1098 -2.1098 -2.1098 2.3289 2.3289 2.3289 2.3289 2.6975 2.6975 2.6975 2.6975 3.3978 3.3978 3.3978 3.3978 3.6804 3.6804 3.6804 3.6804 4.5483 4.5483 4.5483 4.5483 4.6663 4.6663 4.6663 4.6663 7.7787 7.7787 7.7787 7.7787 7.8292 7.8292 7.8292 7.8292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1696 0.0000 ( 4752 PWs) bands (ev): -6.7809 -6.7809 -6.7806 -6.7806 -6.6750 -6.6750 -6.6750 -6.6750 -2.4472 -2.4472 -2.4466 -2.4466 -1.8837 -1.8837 -1.8831 -1.8831 1.6203 1.6203 1.6235 1.6235 2.1417 2.1417 2.1688 2.1688 2.6328 2.6328 2.6553 2.6553 3.4453 3.4453 3.4541 3.4541 4.0697 4.0697 4.1038 4.1038 5.2256 5.2256 5.2535 5.2535 7.4603 7.4603 7.5063 7.5063 8.6951 8.6951 8.7028 8.7028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1696 0.1160 ( 4736 PWs) bands (ev): -6.7555 -6.7555 -6.7553 -6.7553 -6.7026 -6.7026 -6.7025 -6.7025 -2.3184 -2.3184 -2.3181 -2.3181 -2.0388 -2.0388 -2.0384 -2.0384 1.7389 1.7389 1.7414 1.7414 2.0089 2.0089 2.0249 2.0249 2.8208 2.8208 2.8390 2.8390 3.3173 3.3173 3.3281 3.3281 4.2672 4.2672 4.2744 4.2744 4.8416 4.8416 4.8568 4.8568 8.0190 8.0190 8.0521 8.0521 8.6024 8.6024 8.6076 8.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3392 0.0000 ( 4764 PWs) bands (ev): -6.6243 -6.6243 -6.6239 -6.6239 -6.5726 -6.5726 -6.5724 -6.5724 -2.1177 -2.1177 -2.1168 -2.1168 -1.8930 -1.8930 -1.8920 -1.8920 0.9112 0.9112 0.9115 0.9115 1.4893 1.4893 1.4904 1.4904 2.0493 2.0493 2.0613 2.0613 2.7048 2.7048 2.7167 2.7167 3.8088 3.8088 3.8273 3.8273 4.7856 4.7856 4.8039 4.8039 8.7363 8.7363 8.7826 8.7826 9.6240 9.6240 9.6696 9.6696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3392 0.1160 ( 4760 PWs) bands (ev): -6.6117 -6.6117 -6.6115 -6.6115 -6.5855 -6.5855 -6.5855 -6.5855 -2.0663 -2.0663 -2.0659 -2.0659 -1.9544 -1.9544 -1.9539 -1.9539 1.0898 1.0898 1.0928 1.0928 1.5053 1.5053 1.5137 1.5137 1.8935 1.8935 1.8972 1.8972 2.3710 2.3710 2.3823 2.3823 4.2725 4.2725 4.2788 4.2788 4.7713 4.7713 4.7798 4.7798 8.7596 8.7596 8.7835 8.7835 9.2477 9.2477 9.2633 9.2633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4179 ev ! total energy = -131.04432218 Ry Harris-Foulkes estimate = -131.04432218 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.77987158 Ry hartree contribution = 12.63937159 Ry xc contribution = -46.59490068 Ry ewald contribution = -109.86866467 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file GeS.save init_run : 4.83s CPU 22.32s WALL ( 1 calls) electrons : 68.37s CPU 71.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 3.41s WALL ( 1 calls) potinit : 0.39s CPU 2.83s WALL ( 1 calls) Called by electrons: c_bands : 56.16s CPU 57.05s WALL ( 11 calls) sum_band : 8.81s CPU 9.09s WALL ( 11 calls) v_of_rho : 0.24s CPU 1.35s WALL ( 11 calls) v_h : 0.04s CPU 0.05s WALL ( 11 calls) v_xc : 0.20s CPU 0.92s WALL ( 11 calls) newd : 2.56s CPU 2.92s WALL ( 11 calls) mix_rho : 0.47s CPU 1.34s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.22s WALL ( 552 calls) cegterg : 52.80s CPU 53.17s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.30s WALL ( 264 calls) addusdens : 0.70s CPU 0.71s WALL ( 11 calls) Called by *egterg: h_psi : 30.63s CPU 31.74s WALL ( 1013 calls) s_psi : 4.65s CPU 4.76s WALL ( 1013 calls) g_psi : 0.06s CPU 0.06s WALL ( 725 calls) cdiaghg : 10.19s CPU 10.24s WALL ( 965 calls) cegterg:over : 3.95s CPU 3.70s WALL ( 725 calls) cegterg:upda : 0.56s CPU 0.82s WALL ( 725 calls) cegterg:last : 0.32s CPU 0.40s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 21.49s CPU 21.90s WALL ( 1013 calls) h_psi:vnl : 9.09s CPU 9.76s WALL ( 1013 calls) add_vuspsi : 3.35s CPU 3.77s WALL ( 1013 calls) General routines calbec : 7.84s CPU 7.91s WALL ( 1277 calls) fft : 0.66s CPU 2.41s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 24.67s CPU 24.98s WALL ( 158996 calls) interpolate : 0.18s CPU 0.27s WALL ( 88 calls) Parallel routines fft_scatter : 16.61s CPU 16.78s WALL ( 159419 calls) PWSCF : 1m19.11s CPU 2m 9.55s WALL This run was terminated on: 14:43:27 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=