Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:22 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 19 5 1268 1039 163 Max 23 20 6 1279 1056 174 Sum 807 711 211 45831 37797 6117 bravais-lattice index = 14 lattice parameter (alat) = 6.8975 a.u. unit-cell volume = 1105.7535 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.897500 celldm(2)= 1.178082 celldm(3)= 2.860274 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 1.178082 0.000000 ) a(3) = ( 0.000000 0.000000 2.860274 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.848837 -0.000000 ) b(3) = ( 0.000000 0.000000 0.349617 ) 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 S read from file: /users/gautes/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 ) ( 0.5890411 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4301370 ) 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 ) ( -0.5890411 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4301370 ) 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 ) ( -0.5890411 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4301370 ) 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 ) ( 0.5890411 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4301370 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.1165390), wk = 0.0222222 k( 3) = ( 0.0000000 0.1697674 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1697674 0.1165390), wk = 0.0444444 k( 5) = ( 0.0000000 0.3395349 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3395349 0.1165390), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1165390), wk = 0.0444444 k( 9) = ( 0.1666667 0.1697674 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1697674 0.1165390), wk = 0.0888889 k( 11) = ( 0.1666667 0.3395349 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3395349 0.1165390), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1165390), wk = 0.0444444 k( 15) = ( 0.3333333 0.1697674 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1697674 0.1165390), wk = 0.0888889 k( 17) = ( 0.3333333 0.3395349 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3395349 0.1165390), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1165390), wk = 0.0222222 k( 21) = ( -0.5000000 0.1697674 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1697674 0.1165390), wk = 0.0444444 k( 23) = ( -0.5000000 0.3395349 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3395349 0.1165390), 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: 45831 G-vectors FFT dimensions: ( 30, 36, 90) Smooth grid: 37797 G-vectors FFT dimensions: ( 27, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 296, 48) NL pseudopotentials 0.43 Mb ( 148, 192) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1272) G-vector shells 0.00 Mb ( 582) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 296, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.28 Mb ( 192, 2, 48) Arrays for rho mixing 0.40 Mb ( 3240, 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 2.6 secs per-process dynamical memory: 23.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 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 = 6.66E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.3 secs total energy = -130.93984195 Ry Harris-Foulkes estimate = -131.10491640 Ry estimated scf accuracy < 0.25681179 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 3.2 total cpu time spent up to now is 10.3 secs total energy = -130.98771431 Ry Harris-Foulkes estimate = -131.10717273 Ry estimated scf accuracy < 0.24678082 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -131.04009010 Ry Harris-Foulkes estimate = -131.04175849 Ry estimated scf accuracy < 0.00430839 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.2 total cpu time spent up to now is 16.1 secs total energy = -131.04158269 Ry Harris-Foulkes estimate = -131.04227872 Ry estimated scf accuracy < 0.00142800 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 2.8 total cpu time spent up to now is 18.8 secs total energy = -131.04189461 Ry Harris-Foulkes estimate = -131.04190826 Ry estimated scf accuracy < 0.00004181 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.6 total cpu time spent up to now is 21.5 secs total energy = -131.04190511 Ry Harris-Foulkes estimate = -131.04190492 Ry estimated scf accuracy < 0.00000087 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 3.2 total cpu time spent up to now is 24.5 secs total energy = -131.04190552 Ry Harris-Foulkes estimate = -131.04190547 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.2 total cpu time spent up to now is 27.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4719 PWs) bands (ev): -8.3787 -8.3787 -7.9477 -7.9477 -6.8232 -6.8232 -6.1226 -6.1226 -2.0316 -2.0316 -1.2188 -1.2188 0.1700 0.1700 0.8291 0.8291 1.1144 1.1144 2.0424 2.0424 2.3050 2.3050 2.4204 2.4204 2.8117 2.8117 3.2441 3.2441 4.0005 4.0005 4.1053 4.1053 4.7110 4.7110 5.0512 5.0512 5.0900 5.0900 6.0466 6.0466 7.0631 7.0631 8.9257 8.9257 9.2312 9.2312 9.3391 9.3391 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 0.1165 ( 4718 PWs) bands (ev): -8.2970 -8.2970 -8.0913 -8.0913 -6.6144 -6.6144 -6.2739 -6.2739 -1.9025 -1.9025 -1.5364 -1.5364 0.5801 0.5801 0.9624 0.9624 1.0112 1.0112 1.5943 1.5943 2.5663 2.5663 2.7440 2.7440 2.8948 2.8948 3.0949 3.0949 3.8465 3.8465 4.1482 4.1482 4.2883 4.2883 4.5859 4.5859 5.3725 5.3725 5.8407 5.8407 8.1803 8.1803 8.8012 8.8012 8.9446 8.9446 9.1349 9.1349 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 0.1698-0.0000 ( 4700 PWs) bands (ev): -8.1722 -8.1722 -7.7568 -7.7568 -6.8139 -6.8139 -6.2272 -6.2272 -2.6248 -2.6248 -1.4583 -1.4583 -0.7863 -0.7863 0.1994 0.1994 0.8939 0.8939 2.5505 2.5505 3.0154 3.0154 3.1628 3.1628 3.4323 3.4323 3.4777 3.4777 4.1392 4.1392 4.5306 4.5306 4.6492 4.6492 4.6899 4.6899 5.7076 5.7076 5.8860 5.8860 7.3079 7.3079 8.3458 8.3458 8.9123 8.9124 9.1422 9.1423 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 0.1698 0.1165 ( 4701 PWs) bands (ev): -8.0940 -8.0940 -7.8965 -7.8965 -6.6318 -6.6318 -6.3487 -6.3487 -2.4445 -2.4445 -1.9392 -1.9392 -0.4185 -0.4185 0.0261 0.0261 1.3493 1.3493 2.2652 2.2652 3.0921 3.0921 3.1262 3.1262 3.2922 3.2922 3.4101 3.4101 4.3119 4.3119 4.5212 4.5212 4.5813 4.5813 4.9508 4.9508 5.1536 5.1536 5.5788 5.5788 8.1602 8.1602 8.6326 8.6326 9.0248 9.0248 9.1140 9.1140 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 0.3395-0.0000 ( 4690 PWs) bands (ev): -7.6235 -7.6235 -7.2481 -7.2481 -7.0272 -7.0272 -6.6353 -6.6353 -2.9890 -2.9890 -2.2693 -2.2693 -1.5626 -1.5626 -0.8868 -0.8868 1.5089 1.5089 2.5462 2.5462 3.5618 3.5618 3.9056 3.9056 4.0714 4.0714 4.2655 4.2655 4.2801 4.2801 4.4152 4.4152 4.7011 4.7011 5.6482 5.6482 5.8116 5.8116 6.0090 6.0090 7.6738 7.6738 8.0642 8.0642 8.2272 8.2274 8.4961 8.4974 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 0.3395 0.1165 ( 4719 PWs) bands (ev): -7.5613 -7.5613 -7.3973 -7.3973 -6.8768 -6.8768 -6.7046 -6.7046 -2.8036 -2.8036 -2.4121 -2.4121 -1.5343 -1.5343 -1.1602 -1.1602 2.0780 2.0780 2.9908 2.9908 3.3518 3.3518 3.6180 3.6180 3.7668 3.7668 4.0452 4.0452 4.2109 4.2109 4.3565 4.3565 4.9263 4.9263 5.2256 5.2256 5.9499 5.9499 5.9946 5.9946 7.7335 7.7335 8.0439 8.0439 8.4647 8.4647 8.6173 8.6175 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 ( 4724 PWs) bands (ev): -8.1552 -8.1552 -7.7422 -7.7422 -6.6732 -6.6732 -6.0622 -6.0622 -2.2230 -2.2230 -1.4982 -1.4982 0.1295 0.1295 0.2987 0.2987 0.8147 0.8147 2.2077 2.2077 2.2861 2.2861 2.5990 2.5990 2.7714 2.7714 2.8270 2.8270 4.0335 4.0335 4.0877 4.0877 4.2588 4.2588 5.1533 5.1533 5.4536 5.4536 5.8184 5.8184 7.3057 7.3057 8.2124 8.2124 8.9938 8.9938 9.2471 9.2471 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 0.1165 ( 4723 PWs) bands (ev): -8.0763 -8.0763 -7.8788 -7.8788 -6.4868 -6.4868 -6.1902 -6.1902 -2.1019 -2.1019 -1.7652 -1.7652 0.2558 0.2558 0.2955 0.2955 1.1263 1.1263 1.7984 1.7984 2.3620 2.3620 2.6712 2.6712 2.9771 2.9771 3.0251 3.0251 3.8794 3.8794 3.9461 3.9461 4.1410 4.1410 4.4945 4.4945 5.5858 5.5858 5.8134 5.8134 8.1043 8.1043 8.6599 8.6599 8.7544 8.7544 9.3981 9.3981 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 0.1698-0.0000 ( 4708 PWs) bands (ev): -7.9569 -7.9569 -7.5607 -7.5607 -6.6710 -6.6710 -6.1552 -6.1552 -2.5998 -2.5998 -1.5230 -1.5230 -0.7669 -0.7669 -0.0552 -0.0552 1.0023 1.0023 1.6784 1.6784 1.9781 1.9781 3.0785 3.0785 3.3436 3.3436 3.7489 3.7489 3.8587 3.8587 3.9934 3.9934 4.6963 4.6963 4.8662 4.8662 5.6156 5.6156 5.8281 5.8281 7.5130 7.5130 8.2806 8.2806 8.4668 8.4668 8.5958 8.5958 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 0.1698 0.1165 ( 4721 PWs) bands (ev): -7.8818 -7.8818 -7.6930 -7.6930 -6.5082 -6.5082 -6.2597 -6.2597 -2.4225 -2.4225 -1.9399 -1.9399 -0.5072 -0.5072 -0.1991 -0.1991 1.4116 1.4116 1.7311 1.7311 2.1292 2.1292 2.6670 2.6670 3.1664 3.1664 3.5003 3.5003 4.0044 4.0044 4.0393 4.0393 4.7861 4.7861 4.8997 4.8997 5.3903 5.3903 5.7114 5.7114 8.0229 8.0229 8.1828 8.1828 8.7349 8.7349 8.9607 8.9607 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 0.3395-0.0000 ( 4721 PWs) bands (ev): -7.4355 -7.4355 -7.0823 -7.0823 -6.8780 -6.8780 -6.5193 -6.5193 -2.8099 -2.8099 -2.1028 -2.1028 -1.4542 -1.4542 -0.8635 -0.8635 1.6692 1.6692 1.9409 1.9409 2.2108 2.2108 2.8743 2.8743 3.0462 3.0462 3.1524 3.1524 4.0583 4.0583 4.4250 4.4250 4.9984 4.9984 5.1902 5.1902 5.5674 5.5674 5.6825 5.6825 7.7074 7.7074 8.3250 8.3250 8.4334 8.4334 9.1808 9.1808 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 0.3395 0.1165 ( 4725 PWs) bands (ev): -7.3767 -7.3767 -7.2221 -7.2221 -6.7394 -6.7394 -6.5821 -6.5821 -2.6315 -2.6315 -2.2537 -2.2537 -1.4147 -1.4147 -1.0907 -1.0907 1.9358 1.9358 2.0453 2.0453 2.5109 2.5109 2.7312 2.7312 2.9017 2.9017 3.4771 3.4771 3.7049 3.7049 4.2462 4.2462 4.9354 4.9354 5.1632 5.1632 5.2865 5.2865 5.5100 5.5100 8.2529 8.2529 8.6682 8.6682 8.8310 8.8310 9.1010 9.1010 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 ( 4726 PWs) bands (ev): -7.5303 -7.5303 -7.1882 -7.1882 -6.4015 -6.4015 -6.1158 -6.1158 -2.6513 -2.6513 -1.9728 -1.9728 -1.2658 -1.2658 -0.6799 -0.6799 1.3436 1.3436 2.2951 2.2951 2.6286 2.6286 2.9854 2.9854 3.0191 3.0191 3.0835 3.0835 3.8098 3.8098 4.2284 4.2284 4.3490 4.3490 5.0493 5.0493 5.1101 5.1101 5.5173 5.5173 7.0175 7.0175 7.7799 7.7799 7.8493 7.8493 8.0847 8.0848 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 0.1165 ( 4742 PWs) bands (ev): -7.4630 -7.4630 -7.2981 -7.2981 -6.3025 -6.3025 -6.1660 -6.1660 -2.5242 -2.5242 -2.1949 -2.1949 -1.1297 -1.1297 -0.8373 -0.8373 1.7301 1.7301 2.4084 2.4084 2.4380 2.4380 2.6017 2.6017 3.3226 3.3226 3.4286 3.4286 3.8073 3.8073 3.9394 3.9394 4.2022 4.2022 4.6213 4.6213 5.2068 5.2068 5.3638 5.3638 7.1888 7.1888 7.5429 7.5429 8.1696 8.1697 8.3037 8.3038 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 0.1698-0.0000 ( 4731 PWs) bands (ev): -7.3636 -7.3636 -7.0429 -7.0429 -6.4029 -6.4029 -6.1449 -6.1449 -2.6015 -2.6015 -1.7972 -1.7972 -1.2594 -1.2594 -0.9208 -0.9208 1.1798 1.1798 1.5237 1.5237 1.6054 1.6054 2.4005 2.4005 3.1009 3.1009 3.5035 3.5035 3.5977 3.5977 4.0465 4.0465 4.0750 4.0750 4.9563 4.9563 5.0717 5.0717 5.0980 5.0980 7.3236 7.3236 7.8525 7.8525 8.1990 8.1990 8.4857 8.4857 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 0.1698 0.1165 ( 4724 PWs) bands (ev): -7.3008 -7.3008 -7.1468 -7.1468 -6.3135 -6.3135 -6.1908 -6.1908 -2.4451 -2.4451 -2.0602 -2.0602 -1.1613 -1.1613 -1.0019 -1.0019 1.2615 1.2615 1.4128 1.4128 2.1249 2.1249 2.3856 2.3856 2.9282 2.9282 3.1840 3.1840 3.7570 3.7570 4.0055 4.0055 4.1533 4.1533 4.3524 4.3524 5.1401 5.1401 5.2729 5.2729 7.8190 7.8190 8.0222 8.0222 8.2872 8.2872 8.5230 8.5230 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 0.3395-0.0000 ( 4733 PWs) bands (ev): -6.9467 -6.9467 -6.6832 -6.6832 -6.5446 -6.5446 -6.3202 -6.3202 -2.3810 -2.3810 -1.7908 -1.7908 -1.4196 -1.4196 -1.1380 -1.1380 0.7289 0.7289 1.3019 1.3019 1.3336 1.3336 1.9456 1.9456 2.2025 2.2025 2.8770 2.8770 3.0178 3.0178 3.7347 3.7347 3.7549 3.7549 4.2702 4.2702 4.9702 4.9702 5.0756 5.0756 7.7387 7.7387 9.0264 9.0264 9.4357 9.4357 9.8209 9.8209 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 0.3395 0.1165 ( 4734 PWs) bands (ev): -6.9013 -6.9013 -6.7849 -6.7849 -6.4540 -6.4540 -6.3571 -6.3571 -2.2428 -2.2428 -1.9464 -1.9464 -1.3668 -1.3668 -1.2240 -1.2240 0.8597 0.8597 1.1386 1.1386 1.4525 1.4525 1.8206 1.8206 2.3634 2.3634 2.8560 2.8560 3.0120 3.0120 3.5434 3.5434 3.9342 3.9342 4.4411 4.4411 4.7174 4.7174 5.0368 5.0368 8.3729 8.3729 8.9424 8.9424 9.5280 9.5280 9.5936 9.5936 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 ( 4730 PWs) bands (ev): -6.6964 -6.6964 -6.6964 -6.6964 -6.5580 -6.5580 -6.5580 -6.5580 -2.4653 -2.4653 -2.4653 -2.4653 -1.6886 -1.6886 -1.6886 -1.6886 2.1788 2.1788 2.1788 2.1788 3.0721 3.0721 3.0721 3.0721 3.3847 3.3847 3.3847 3.3847 3.9167 3.9167 3.9167 3.9167 4.6312 4.6312 4.6312 4.6312 4.8902 4.8902 4.8902 4.8902 7.3008 7.3008 7.3008 7.3008 7.5550 7.5550 7.5550 7.5550 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 0.1165 ( 4708 PWs) bands (ev): -6.6637 -6.6637 -6.6637 -6.6637 -6.5946 -6.5946 -6.5946 -6.5946 -2.2948 -2.2948 -2.2948 -2.2948 -1.9121 -1.9121 -1.9121 -1.9121 2.5005 2.5005 2.5005 2.5005 2.9466 2.9466 2.9466 2.9466 3.4917 3.4917 3.4917 3.4917 3.8065 3.8065 3.8065 3.8065 4.5492 4.5492 4.5492 4.5492 4.5999 4.5999 4.5999 4.5999 7.5408 7.5409 7.5409 7.5409 7.6969 7.6969 7.6969 7.6970 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 0.1698 0.0000 ( 4736 PWs) bands (ev): -6.6081 -6.6081 -6.6077 -6.6077 -6.4922 -6.4922 -6.4921 -6.4921 -2.2765 -2.2765 -2.2757 -2.2757 -1.6424 -1.6424 -1.6417 -1.6417 1.6956 1.6956 1.6989 1.6989 2.1631 2.1631 2.1865 2.1865 2.8020 2.8020 2.8262 2.8262 3.4977 3.4977 3.5184 3.5184 4.1222 4.1222 4.1656 4.1656 5.1553 5.1553 5.1883 5.1883 7.3375 7.3375 7.3881 7.3881 8.4727 8.4728 8.4866 8.4866 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 0.1698 0.1165 ( 4722 PWs) bands (ev): -6.5804 -6.5804 -6.5802 -6.5802 -6.5225 -6.5225 -6.5224 -6.5224 -2.1339 -2.1339 -2.1334 -2.1334 -1.8199 -1.8199 -1.8196 -1.8196 1.8209 1.8209 1.8237 1.8237 2.0897 2.0897 2.1060 2.1060 2.9064 2.9064 2.9272 2.9272 3.4477 3.4477 3.4567 3.4567 4.2453 4.2453 4.2536 4.2536 4.8032 4.8032 4.8207 4.8207 7.8800 7.8800 7.9138 7.9138 8.3927 8.3928 8.3932 8.3932 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 0.3395 0.0000 ( 4752 PWs) bands (ev): -6.4426 -6.4426 -6.4422 -6.4422 -6.3890 -6.3890 -6.3887 -6.3887 -1.8704 -1.8704 -1.8690 -1.8690 -1.6307 -1.6307 -1.6293 -1.6293 0.8490 0.8490 0.8493 0.8493 1.4199 1.4199 1.4215 1.4215 2.1785 2.1785 2.1893 2.1893 2.8459 2.8459 2.8563 2.8563 3.7640 3.7640 3.7842 3.7842 4.6686 4.6686 4.6887 4.6887 8.7255 8.7255 8.7774 8.7774 9.6155 9.6155 9.6664 9.6664 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 0.3395 0.1165 ( 4754 PWs) bands (ev): -6.4295 -6.4295 -6.4292 -6.4292 -6.4024 -6.4024 -6.4023 -6.4023 -1.8173 -1.8173 -1.8167 -1.8167 -1.6983 -1.6983 -1.6975 -1.6975 1.0380 1.0380 1.0407 1.0407 1.4376 1.4376 1.4438 1.4438 1.9947 1.9947 1.9970 1.9970 2.4675 2.4675 2.4781 2.4781 4.2533 4.2533 4.2591 4.2591 4.7198 4.7198 4.7287 4.7287 8.7581 8.7581 8.7867 8.7867 9.2494 9.2494 9.2679 9.2679 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 6.4255 ev ! total energy = -131.04190554 Ry Harris-Foulkes estimate = -131.04190554 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 14.34395134 Ry hartree contribution = 11.95080583 Ry xc contribution = -46.49723696 Ry ewald contribution = -110.83942575 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GeS.save init_run : 1.20s CPU 1.26s WALL ( 1 calls) electrons : 24.10s CPU 24.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.89s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.34s CPU 20.69s WALL ( 9 calls) sum_band : 3.30s CPU 3.33s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.46s CPU 0.48s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 456 calls) cegterg : 18.98s CPU 19.27s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.97s WALL ( 216 calls) addusdens : 0.17s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 12.12s CPU 12.25s WALL ( 851 calls) s_psi : 1.87s CPU 1.88s WALL ( 851 calls) g_psi : 0.03s CPU 0.03s WALL ( 611 calls) cdiaghg : 4.03s CPU 4.05s WALL ( 803 calls) cegterg:over : 0.58s CPU 0.60s WALL ( 611 calls) cegterg:upda : 0.50s CPU 0.50s WALL ( 611 calls) cegterg:last : 0.20s CPU 0.18s WALL ( 216 calls) cdiaghg:chol : 0.25s CPU 0.24s WALL ( 803 calls) cdiaghg:inve : 0.13s CPU 0.14s WALL ( 803 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 1606 calls) Called by h_psi: h_psi:vloc : 9.76s CPU 9.90s WALL ( 851 calls) h_psi:vnl : 2.34s CPU 2.31s WALL ( 851 calls) add_vuspsi : 1.20s CPU 1.20s WALL ( 851 calls) General routines calbec : 1.47s CPU 1.44s WALL ( 1067 calls) fft : 0.05s CPU 0.06s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 10.90s CPU 11.01s WALL ( 139616 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.99s CPU 4.03s WALL ( 139961 calls) PWSCF : 27.50s CPU 29.85s WALL This run was terminated on: 18:52:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=