Program PWSCF v.5.1.1 starts on 23Jul2015 at 18:38:38 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 4 940 768 122 Max 17 15 5 955 795 133 Sum 807 711 211 45547 37577 6057 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 1097.7251 (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)= 6.859705 celldm(2)= 1.179063 celldm(3)= 2.884298 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 1.179063 0.000000 ) a(3) = ( 0.000000 0.000000 2.884298 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.848131 -0.000000 ) b(3) = ( 0.000000 0.000000 0.346705 ) 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 ) ( 0.5895317 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4421488 ) 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 ) ( 0.5895317 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4421488 ) 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 ) ( 0.5895317 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4421488 ) 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 ) ( 0.5895317 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4421488 ) 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 0.1155683), wk = 0.0222222 k( 3) = ( 0.0000000 0.1696262 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1696262 0.1155683), wk = 0.0444444 k( 5) = ( 0.0000000 0.3392523 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3392523 0.1155683), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1155683), wk = 0.0444444 k( 9) = ( 0.1666667 0.1696262 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1696262 0.1155683), wk = 0.0888889 k( 11) = ( 0.1666667 0.3392523 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3392523 0.1155683), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1155683), wk = 0.0444444 k( 15) = ( 0.3333333 0.1696262 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1696262 0.1155683), wk = 0.0888889 k( 17) = ( 0.3333333 0.3392523 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3392523 0.1155683), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1155683), wk = 0.0222222 k( 21) = ( -0.5000000 0.1696262 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1696262 0.1155683), wk = 0.0444444 k( 23) = ( -0.5000000 0.3392523 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3392523 0.1155683), 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: 45547 G-vectors FFT dimensions: ( 30, 36, 90) Smooth grid: 37577 G-vectors FFT dimensions: ( 27, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 208, 48) NL pseudopotentials 0.30 Mb ( 104, 192) Each V/rho on FFT grid 0.03 Mb ( 2160) Each G-vector array 0.01 Mb ( 953) G-vector shells 0.00 Mb ( 465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 208, 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 53.5 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 = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.4 secs total energy = -131.01039965 Ry Harris-Foulkes estimate = -131.09560635 Ry estimated scf accuracy < 0.24126595 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 74.0 secs total energy = -131.03318687 Ry Harris-Foulkes estimate = -131.03812028 Ry estimated scf accuracy < 0.03045331 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.61E-05, avg # of iterations = 3.6 total cpu time spent up to now is 80.0 secs total energy = -131.03570103 Ry Harris-Foulkes estimate = -131.03618257 Ry estimated scf accuracy < 0.00845908 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 2.9 total cpu time spent up to now is 85.2 secs total energy = -131.03625109 Ry Harris-Foulkes estimate = -131.03628376 Ry estimated scf accuracy < 0.00035103 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 4.8 total cpu time spent up to now is 93.6 secs total energy = -131.03632078 Ry Harris-Foulkes estimate = -131.03634458 Ry estimated scf accuracy < 0.00006094 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 98.6 secs total energy = -131.03632717 Ry Harris-Foulkes estimate = -131.03632796 Ry estimated scf accuracy < 0.00000590 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.5 total cpu time spent up to now is 104.5 secs total energy = -131.03632850 Ry Harris-Foulkes estimate = -131.03632843 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 2.8 total cpu time spent up to now is 111.0 secs total energy = -131.03632857 Ry Harris-Foulkes estimate = -131.03632859 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4691 PWs) bands (ev): -8.4045 -8.4045 -7.8728 -7.8728 -7.1382 -7.1382 -6.3096 -6.3096 -1.4839 -1.4839 -0.9153 -0.9153 0.4029 0.4029 0.8283 0.8283 1.0646 1.0646 2.1986 2.1986 2.3632 2.3632 2.7145 2.7145 2.7165 2.7165 3.2187 3.2187 3.7257 3.7257 3.9696 3.9696 4.4263 4.4263 5.0164 5.0164 5.3067 5.3067 6.0271 6.0271 7.3021 7.3021 8.8206 8.8206 9.0557 9.0558 9.2307 9.2307 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 0.1156 ( 4674 PWs) bands (ev): -8.3142 -8.3142 -8.0722 -8.0722 -6.8684 -6.8684 -6.4782 -6.4782 -1.3883 -1.3883 -1.1268 -1.1268 0.7654 0.7654 0.9205 0.9205 0.9765 0.9765 1.5829 1.5829 2.7830 2.7830 2.8654 2.8654 2.9509 2.9509 3.0360 3.0360 3.8348 3.8348 3.9856 3.9856 4.2890 4.2890 4.4372 4.4372 5.3232 5.3232 5.8194 5.8194 8.2399 8.2399 8.6411 8.6411 8.7346 8.7346 8.9937 8.9937 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 ( 4670 PWs) bands (ev): -8.2105 -8.2105 -7.6940 -7.6940 -7.1081 -7.1081 -6.3824 -6.3824 -2.2221 -2.2221 -1.1278 -1.1278 -0.6831 -0.6831 0.2852 0.2852 0.8676 0.8676 2.6685 2.6685 2.9034 2.9034 3.3829 3.3829 3.4808 3.4808 3.5690 3.5690 3.7912 3.7912 4.4016 4.4016 4.6422 4.6422 4.6998 4.6998 5.8619 5.8619 5.9354 5.9354 7.2653 7.2653 8.4090 8.4090 8.9429 8.9429 9.0104 9.0104 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 0.1156 ( 4668 PWs) bands (ev): -8.1244 -8.1244 -7.8923 -7.8923 -6.8592 -6.8592 -6.5226 -6.5226 -2.0556 -2.0556 -1.5882 -1.5882 -0.3476 -0.3476 0.0944 0.0944 1.3548 1.3548 2.3063 2.3063 2.9801 2.9801 3.1894 3.1894 3.4008 3.4008 3.6755 3.6755 4.0146 4.0146 4.2904 4.2904 4.6051 4.6051 5.0962 5.0962 5.2293 5.2293 5.6247 5.6247 8.0853 8.0853 8.5891 8.5891 8.8673 8.8673 9.0146 9.0146 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 0.3393-0.0000 ( 4660 PWs) bands (ev): -7.7123 -7.7123 -7.2295 -7.2295 -7.2282 -7.2282 -6.7011 -6.7011 -2.7414 -2.7414 -2.1510 -2.1510 -1.3423 -1.3423 -0.7642 -0.7642 1.5205 1.5205 2.5457 2.5457 3.3754 3.3754 3.7698 3.7698 3.7957 3.7957 4.2066 4.2066 4.3178 4.3178 4.6110 4.6110 4.9524 4.9524 5.7890 5.7890 6.1014 6.1014 6.1405 6.1405 7.6176 7.6176 8.0645 8.0645 8.2245 8.2245 8.3881 8.3881 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 0.3393 0.1156 ( 4685 PWs) bands (ev): -7.6484 -7.6484 -7.4725 -7.4725 -6.9764 -6.9764 -6.7785 -6.7785 -2.5716 -2.5716 -2.2368 -2.2368 -1.3696 -1.3696 -1.0359 -1.0359 2.0864 2.0864 2.9016 2.9016 3.4293 3.4293 3.5623 3.5623 3.5798 3.5798 3.9902 3.9902 4.1456 4.1456 4.2166 4.2166 5.1787 5.1787 5.5047 5.5047 6.1555 6.1555 6.2202 6.2202 7.6609 7.6609 8.0588 8.0588 8.4056 8.4056 8.8493 8.8493 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 ( 4700 PWs) bands (ev): -8.1729 -8.1729 -7.6623 -7.6623 -6.9586 -6.9586 -6.2126 -6.2126 -1.7668 -1.7668 -1.3092 -1.3092 0.1653 0.1653 0.3715 0.3715 0.7249 0.7249 2.2350 2.2350 2.4234 2.4234 2.5117 2.5117 2.7933 2.7933 3.0805 3.0805 3.8363 3.8363 3.8720 3.8720 4.1589 4.1589 5.1164 5.1164 5.6541 5.6541 5.8937 5.8937 7.4995 7.4995 8.6362 8.6362 9.2280 9.2280 9.3125 9.3125 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 0.1156 ( 4691 PWs) bands (ev): -8.0855 -8.0855 -7.8524 -7.8524 -6.7111 -6.7111 -6.3603 -6.3603 -1.6905 -1.6905 -1.4754 -1.4754 0.2158 0.2158 0.3316 0.3316 1.0780 1.0780 1.7958 1.7958 2.3705 2.3705 2.6623 2.6623 3.0717 3.0717 3.2740 3.2740 3.6553 3.6553 3.7472 3.7472 4.1207 4.1207 4.7877 4.7877 5.5149 5.5149 5.8463 5.8463 8.2439 8.2439 8.8192 8.8192 9.0856 9.0856 9.5104 9.5104 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 ( 4670 PWs) bands (ev): -7.9860 -7.9860 -7.4919 -7.4919 -6.9339 -6.9339 -6.2775 -6.2775 -2.2485 -2.2485 -1.2766 -1.2766 -0.7109 -0.7109 -0.0248 -0.0248 0.9816 0.9816 1.6508 1.6508 2.0569 2.0569 2.8460 2.8460 3.1038 3.1038 3.7140 3.7140 3.9644 3.9644 4.0415 4.0415 4.8772 4.8772 4.9405 4.9405 5.8562 5.8562 5.9399 5.9399 7.4634 7.4634 8.5595 8.5595 8.7212 8.7212 8.8659 8.8659 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 0.1156 ( 4683 PWs) bands (ev): -7.9030 -7.9030 -7.6803 -7.6803 -6.7055 -6.7055 -6.4016 -6.4016 -2.0890 -2.0890 -1.6551 -1.6551 -0.4788 -0.4788 -0.1775 -0.1775 1.3936 1.3936 1.7248 1.7248 2.1498 2.1498 2.5616 2.5616 2.9399 2.9399 3.3750 3.3750 4.0919 4.0919 4.1876 4.1876 4.9134 4.9134 5.0892 5.0892 5.4949 5.4949 5.8125 5.8125 8.0858 8.0858 8.4171 8.4171 8.9057 8.9057 9.0785 9.0785 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 0.3393-0.0000 ( 4681 PWs) bands (ev): -7.5102 -7.5102 -7.0536 -7.0536 -7.0528 -7.0528 -6.5643 -6.5643 -2.5962 -2.5962 -2.0076 -2.0076 -1.2682 -1.2682 -0.7699 -0.7699 1.6655 1.6655 1.8356 1.8356 2.1982 2.1982 2.6111 2.6111 2.8478 2.8478 3.1202 3.1202 4.1717 4.1717 4.4843 4.4843 5.2837 5.2837 5.4188 5.4188 5.7532 5.7532 5.8243 5.8243 7.7018 7.7018 8.4606 8.4606 8.6267 8.6267 9.2265 9.2265 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 0.3393 0.1156 ( 4682 PWs) bands (ev): -7.4493 -7.4493 -7.2826 -7.2826 -6.8179 -6.8179 -6.6353 -6.6353 -2.4332 -2.4332 -2.1084 -2.1084 -1.2732 -1.2732 -0.9888 -0.9888 1.8612 1.8612 1.9836 1.9836 2.3556 2.3556 2.5290 2.5290 2.8221 2.8221 3.5548 3.5548 3.6918 3.6918 4.2975 4.2975 5.2058 5.2058 5.3689 5.3689 5.4868 5.4868 5.6647 5.6647 8.3947 8.3947 8.7597 8.7597 8.9670 8.9670 9.1829 9.1829 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 ( 4686 PWs) bands (ev): -7.5260 -7.5260 -7.1045 -7.1045 -6.5685 -6.5685 -6.1607 -6.1607 -2.4721 -2.4721 -2.0301 -2.0301 -1.4714 -1.4714 -0.7385 -0.7385 1.3773 1.3773 2.3270 2.3270 2.6418 2.6418 2.9276 2.9276 3.1538 3.1538 3.2961 3.2961 3.6553 3.6553 4.1633 4.1633 4.3992 4.3992 5.1941 5.1941 5.2659 5.2659 5.7673 5.7673 7.2895 7.2895 7.7841 7.7841 8.1899 8.1899 8.3436 8.3436 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 0.1156 ( 4684 PWs) bands (ev): -7.4511 -7.4511 -7.2563 -7.2563 -6.4167 -6.4167 -6.2289 -6.2289 -2.4008 -2.4008 -2.1844 -2.1844 -1.2982 -1.2982 -0.9367 -0.9367 1.7440 1.7440 2.4065 2.4065 2.4488 2.4488 2.6477 2.6477 3.4867 3.4867 3.5242 3.5242 3.6655 3.6655 3.8364 3.8364 4.3102 4.3102 4.8276 4.8276 5.4036 5.4036 5.5538 5.5538 7.3987 7.3987 7.8439 7.8439 8.4698 8.4698 8.6230 8.6230 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 ( 4695 PWs) bands (ev): -7.3668 -7.3668 -6.9671 -6.9671 -6.5510 -6.5510 -6.1766 -6.1766 -2.4618 -2.4618 -1.8294 -1.8294 -1.4575 -1.4575 -0.9350 -0.9350 1.2346 1.2346 1.5359 1.5359 1.7391 1.7391 2.2058 2.2058 3.0144 3.0144 3.5700 3.5700 3.6173 3.6173 4.0828 4.0828 4.2800 4.2800 5.1252 5.1252 5.2489 5.2489 5.2718 5.2718 7.3676 7.3676 8.2568 8.2568 8.4264 8.4264 8.7033 8.7033 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 0.1156 ( 4690 PWs) bands (ev): -7.2969 -7.2969 -7.1144 -7.1144 -6.4083 -6.4083 -6.2385 -6.2385 -2.3426 -2.3426 -2.0439 -2.0439 -1.3108 -1.3108 -1.0667 -1.0667 1.2967 1.2967 1.4745 1.4745 2.0462 2.0462 2.3495 2.3495 2.8449 2.8449 3.2406 3.2406 3.7870 3.7870 4.0976 4.0976 4.3195 4.3195 4.5834 4.5834 5.2915 5.2915 5.3900 5.3900 8.0077 8.0077 8.3507 8.3507 8.5430 8.5430 8.7181 8.7181 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 0.3393-0.0000 ( 4703 PWs) bands (ev): -6.9790 -6.9790 -6.6364 -6.6364 -6.6336 -6.6336 -6.3137 -6.3137 -2.3256 -2.3256 -1.8410 -1.8410 -1.4291 -1.4291 -1.1720 -1.1720 0.7029 0.7029 1.1736 1.1736 1.4024 1.4024 2.0523 2.0523 2.1169 2.1169 2.8320 2.8320 3.1079 3.1079 3.7428 3.7428 3.9720 3.9720 4.4750 4.4750 5.0951 5.0951 5.1691 5.1691 7.8016 7.8016 8.9612 8.9612 9.8906 9.8906 10.0457 10.0457 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 0.3393 0.1156 ( 4706 PWs) bands (ev): -6.9310 -6.9310 -6.8028 -6.8028 -6.4740 -6.4740 -6.3571 -6.3571 -2.2055 -2.2055 -1.9585 -1.9585 -1.3883 -1.3883 -1.2547 -1.2547 0.8386 0.8386 1.1609 1.1609 1.3067 1.3067 1.7087 1.7087 2.5211 2.5211 3.0080 3.0080 3.0619 3.0619 3.6236 3.6236 4.0314 4.0314 4.4455 4.4455 4.9136 4.9136 5.1570 5.1570 8.3884 8.3884 8.8706 8.8706 9.7239 9.7239 9.9114 9.9114 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 ( 4698 PWs) bands (ev): -6.6766 -6.6766 -6.6766 -6.6766 -6.5368 -6.5368 -6.5368 -6.5368 -2.5876 -2.5876 -2.5876 -2.5876 -1.8540 -1.8540 -1.8540 -1.8540 2.2675 2.2675 2.2675 2.2675 3.0474 3.0474 3.0474 3.0474 3.3368 3.3368 3.3368 3.3368 4.0311 4.0311 4.0311 4.0311 4.8619 4.8619 4.8619 4.8619 5.1051 5.1051 5.1051 5.1051 7.5303 7.5303 7.5303 7.5303 7.6639 7.6639 7.6639 7.6640 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 0.1156 ( 4676 PWs) bands (ev): -6.6437 -6.6437 -6.6437 -6.6437 -6.5739 -6.5739 -6.5739 -6.5739 -2.4241 -2.4241 -2.4241 -2.4241 -2.0617 -2.0617 -2.0617 -2.0617 2.5622 2.5622 2.5622 2.5622 2.9450 2.9450 2.9450 2.9450 3.4568 3.4568 3.4568 3.4568 3.8521 3.8521 3.8521 3.8521 4.7883 4.7883 4.7883 4.7883 4.8305 4.8305 4.8305 4.8305 7.8365 7.8365 7.8365 7.8365 7.8836 7.8836 7.8836 7.8836 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 ( 4704 PWs) bands (ev): -6.5888 -6.5888 -6.5885 -6.5885 -6.4712 -6.4712 -6.4711 -6.4711 -2.4070 -2.4070 -2.4063 -2.4063 -1.8060 -1.8060 -1.8056 -1.8056 1.8402 1.8402 1.8428 1.8428 2.3290 2.3290 2.3565 2.3565 2.6238 2.6238 2.6455 2.6455 3.6906 3.6906 3.6976 3.6976 4.1620 4.1620 4.1954 4.1954 5.2739 5.2739 5.3049 5.3049 7.5358 7.5358 7.5838 7.5838 8.9030 8.9030 8.9174 8.9174 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 0.1156 ( 4690 PWs) bands (ev): -6.5608 -6.5608 -6.5606 -6.5606 -6.5020 -6.5020 -6.5020 -6.5020 -2.2700 -2.2700 -2.2697 -2.2697 -1.9719 -1.9719 -1.9717 -1.9717 1.9437 1.9437 1.9473 1.9473 2.2097 2.2097 2.2260 2.2260 2.8568 2.8568 2.8760 2.8760 3.4830 3.4830 3.4991 3.4991 4.3623 4.3623 4.3635 4.3635 4.9202 4.9202 4.9382 4.9382 8.1447 8.1447 8.1826 8.1826 8.8008 8.8008 8.8033 8.8033 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 0.3393 0.0000 ( 4722 PWs) bands (ev): -6.4257 -6.4257 -6.4253 -6.4253 -6.3673 -6.3673 -6.3670 -6.3670 -2.0343 -2.0343 -2.0334 -2.0334 -1.7726 -1.7726 -1.7718 -1.7718 1.0246 1.0246 1.0248 1.0248 1.5895 1.5895 1.5921 1.5921 2.0686 2.0686 2.0819 2.0819 2.8865 2.8865 2.8985 2.8985 3.9053 3.9053 3.9206 3.9206 4.7455 4.7455 4.7636 4.7636 8.8023 8.8023 8.8392 8.8392 9.6633 9.6633 9.6930 9.6930 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 0.3393 0.1156 ( 4714 PWs) bands (ev): -6.4114 -6.4114 -6.4112 -6.4112 -6.3820 -6.3820 -6.3819 -6.3819 -1.9745 -1.9745 -1.9741 -1.9741 -1.8443 -1.8443 -1.8439 -1.8439 1.1992 1.1992 1.2025 1.2025 1.6529 1.6529 1.6615 1.6615 1.9029 1.9029 1.9081 1.9081 2.4931 2.4931 2.5045 2.5045 4.3525 4.3525 4.3562 4.3562 4.7965 4.7965 4.8051 4.8051 8.7715 8.7715 8.7895 8.7895 9.2468 9.2468 9.2559 9.2559 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 6.6033 ev ! total energy = -131.03632859 Ry Harris-Foulkes estimate = -131.03632859 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 14.62740563 Ry hartree contribution = 11.89341120 Ry xc contribution = -46.56570480 Ry ewald contribution = -110.99144063 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GeS.save init_run : 6.35s CPU 23.45s WALL ( 1 calls) electrons : 59.57s CPU 63.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 3.30s WALL ( 1 calls) potinit : 0.30s CPU 2.86s WALL ( 1 calls) Called by electrons: c_bands : 49.48s CPU 50.07s WALL ( 10 calls) sum_band : 7.46s CPU 8.02s WALL ( 10 calls) v_of_rho : 0.15s CPU 1.30s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.59s WALL ( 10 calls) newd : 2.25s CPU 2.48s WALL ( 10 calls) mix_rho : 0.30s CPU 1.32s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.20s WALL ( 504 calls) cegterg : 46.38s CPU 46.67s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.98s CPU 1.09s WALL ( 240 calls) addusdens : 0.53s CPU 0.55s WALL ( 10 calls) Called by *egterg: h_psi : 27.13s CPU 28.26s WALL ( 925 calls) s_psi : 4.11s CPU 4.21s WALL ( 925 calls) g_psi : 0.04s CPU 0.17s WALL ( 661 calls) cdiaghg : 9.00s CPU 9.04s WALL ( 877 calls) cegterg:over : 3.40s CPU 3.16s WALL ( 661 calls) cegterg:upda : 0.50s CPU 0.76s WALL ( 661 calls) cegterg:last : 0.26s CPU 0.35s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 19.02s CPU 19.41s WALL ( 925 calls) h_psi:vnl : 8.07s CPU 8.78s WALL ( 925 calls) add_vuspsi : 2.96s CPU 3.29s WALL ( 925 calls) General routines calbec : 7.00s CPU 7.07s WALL ( 1165 calls) fft : 0.53s CPU 2.28s WALL ( 304 calls) ffts : 0.07s CPU 0.12s WALL ( 80 calls) fftw : 21.78s CPU 22.01s WALL ( 143972 calls) interpolate : 0.19s CPU 0.29s WALL ( 80 calls) Parallel routines fft_scatter : 14.96s CPU 14.90s WALL ( 144356 calls) PWSCF : 1m11.51s CPU 2m 1.64s WALL This run was terminated on: 18:40:38 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=