Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:18:18 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 8 2 301 276 42 Max 10 9 3 309 293 53 Sum 649 625 187 22047 20449 3369 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 676.8571 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.804568 celldm(2)= 1.000000 celldm(3)= 1.644068 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.644068 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608247 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1520619), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3041237), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1520619), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3041237), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1520619), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3041237), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1520619), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3041237), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1520619), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3041237), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1520619), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3041237), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1520619), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3041237), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1520619), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3041237), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1520619), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3041237), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1520619), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3041237), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1520619), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1520619), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1520619), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1520619), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1520619), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 22047 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 20449 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.05 Mb ( 38, 82) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 309) G-vector shells 0.00 Mb ( 159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.00 Mb ( 17, 17) Each matrix 0.07 Mb ( 82, 2, 26) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 17.99914, renormalised to 18.00000 Starting wfc are 24 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.69E-05, avg # of iterations = 4.9 total cpu time spent up to now is 12.5 secs total energy = -78.62552278 Ry Harris-Foulkes estimate = -78.63084571 Ry estimated scf accuracy < 0.01247042 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-05, avg # of iterations = 2.2 total cpu time spent up to now is 16.1 secs total energy = -78.62605420 Ry Harris-Foulkes estimate = -78.63188826 Ry estimated scf accuracy < 0.01165721 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -78.62897619 Ry Harris-Foulkes estimate = -78.62960174 Ry estimated scf accuracy < 0.00164963 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 22.5 secs total energy = -78.62930773 Ry Harris-Foulkes estimate = -78.62931314 Ry estimated scf accuracy < 0.00005707 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 2.1 total cpu time spent up to now is 25.7 secs total energy = -78.62931580 Ry Harris-Foulkes estimate = -78.62931581 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -78.62931604 Ry Harris-Foulkes estimate = -78.62931610 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 32.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2563 PWs) bands (ev): -9.0269 -9.0269 -7.9296 -7.9296 -2.7135 -2.7135 2.3647 2.3647 2.5156 2.5156 3.3096 3.3096 3.3945 3.3945 3.4500 3.4500 3.4803 3.4803 6.4501 6.4501 6.9801 6.9801 7.2335 7.2335 10.8376 10.8376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1521 ( 2587 PWs) bands (ev): -8.9592 -8.9592 -8.0465 -8.0465 -2.5086 -2.5086 1.9074 1.9074 2.6664 2.6664 2.8639 2.8639 3.2583 3.2583 3.5577 3.5577 4.1492 4.1492 6.3599 6.3599 6.8713 6.8713 7.1299 7.1299 11.0029 11.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3041 ( 2580 PWs) bands (ev): -8.8721 -8.8721 -8.1806 -8.1806 -2.2819 -2.2819 1.5007 1.5007 2.7362 2.7362 2.7366 2.7366 3.2258 3.2258 3.6171 3.6171 4.4631 4.4631 6.2652 6.2652 6.7698 6.7698 7.0302 7.0302 10.7216 10.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2597 PWs) bands (ev): -8.9156 -8.9156 -7.8766 -7.8766 -2.7323 -2.7323 1.5501 1.5501 2.1489 2.1489 2.7325 2.7325 3.0656 3.0656 3.5913 3.5913 4.2714 4.2714 6.6969 6.6969 7.1653 7.1653 7.3117 7.3117 10.7613 10.7613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1521 ( 2590 PWs) bands (ev): -8.8492 -8.8492 -7.9874 -7.9874 -2.5635 -2.5635 1.4775 1.4775 2.0956 2.0956 2.6032 2.6032 3.0339 3.0339 3.4693 3.4693 4.4805 4.4805 6.5995 6.5995 7.1234 7.1234 7.4232 7.4232 10.4790 10.4790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3041 ( 2574 PWs) bands (ev): -8.7642 -8.7642 -8.1145 -8.1145 -2.3963 -2.3963 1.4893 1.4893 2.0705 2.0705 2.4890 2.4890 2.9454 2.9454 3.3017 3.3017 4.4537 4.4537 6.7672 6.7672 7.2034 7.2034 7.4619 7.4619 10.5712 10.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2591 PWs) bands (ev): -8.6076 -8.6076 -7.7540 -7.7540 -2.8927 -2.8927 0.5751 0.5751 1.4221 1.4221 2.0938 2.0938 2.8157 2.8157 3.5053 3.5053 4.2137 4.2137 6.8551 6.8551 7.5339 7.5339 7.9739 7.9739 9.8025 9.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1521 ( 2588 PWs) bands (ev): -8.5450 -8.5450 -7.8479 -7.8479 -2.7978 -2.7978 0.4966 0.4966 1.4328 1.4328 2.1429 2.1429 2.7501 2.7501 3.4614 3.4614 4.3059 4.3059 6.8506 6.8506 7.5046 7.5046 7.7917 7.7917 9.6609 9.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3041 ( 2586 PWs) bands (ev): -8.4694 -8.4694 -7.9498 -7.9498 -2.7694 -2.7694 0.7486 0.7486 1.6741 1.6741 2.1627 2.1627 2.3341 2.3341 3.1244 3.1244 3.9917 3.9917 7.2662 7.2662 7.7686 7.7686 8.2220 8.2220 9.8780 9.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2591 PWs) bands (ev): -8.1980 -8.1980 -7.6709 -7.6709 -3.2667 -3.2667 0.1032 0.1032 0.9769 0.9769 1.6986 1.6986 2.3746 2.3746 3.2281 3.2281 3.8591 3.8591 6.9145 6.9145 7.6698 7.6698 8.6240 8.6240 9.1440 9.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1521 ( 2569 PWs) bands (ev): -8.1439 -8.1439 -7.7369 -7.7369 -3.2381 -3.2381 -0.1246 -0.1246 1.1139 1.1139 1.7898 1.7898 2.5293 2.5293 3.3312 3.3312 3.7259 3.7259 7.0910 7.0910 7.6557 7.6557 7.8402 7.8402 9.2595 9.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3041 ( 2572 PWs) bands (ev): -8.0921 -8.0921 -7.7928 -7.7928 -3.2873 -3.2873 -0.0777 -0.0777 1.5110 1.5110 1.9853 1.9853 2.1982 2.1982 3.0142 3.0142 3.4870 3.4870 7.4554 7.4554 7.7365 7.7365 8.1346 8.1346 9.4838 9.4838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2554 PWs) bands (ev): -7.9285 -7.9285 -7.7116 -7.7116 -3.4873 -3.4873 -0.0588 -0.0588 0.9943 0.9943 1.6081 1.6081 1.9703 1.9703 3.1015 3.1015 3.7668 3.7668 6.8547 6.8547 7.6851 7.6851 8.8729 8.8729 9.0217 9.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1521 ( 2562 PWs) bands (ev): -7.8991 -7.8991 -7.7371 -7.7371 -3.5174 -3.5174 -0.2373 -0.2373 1.1897 1.1897 1.7140 1.7140 2.2289 2.2289 3.0851 3.0851 3.4110 3.4110 7.1439 7.1439 7.9267 7.9267 8.1501 8.1501 9.1833 9.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3041 ( 2548 PWs) bands (ev): -7.8525 -7.8525 -7.7800 -7.7800 -3.5465 -3.5465 -0.3867 -0.3867 1.4593 1.4593 1.9582 1.9582 2.1469 2.1469 2.9775 2.9775 3.3364 3.3364 7.3337 7.3337 7.5415 7.5415 8.2368 8.2368 9.2846 9.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2591 PWs) bands (ev): -8.7054 -8.7054 -7.7878 -7.7878 -2.8233 -2.8233 0.8886 0.8886 1.3902 1.3902 2.4452 2.4452 2.8352 2.8352 3.4195 3.4195 4.3869 4.3869 7.1441 7.1441 7.2511 7.2511 7.7008 7.7008 10.4561 10.4563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1521 ( 2584 PWs) bands (ev): -8.6432 -8.6432 -7.8841 -7.8841 -2.7318 -2.7318 0.9877 0.9877 1.4948 1.4948 2.1973 2.1973 2.7927 2.7927 3.2593 3.2593 4.3331 4.3331 7.0661 7.0661 7.5572 7.5572 7.8707 7.8707 10.3016 10.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3041 ( 2584 PWs) bands (ev): -8.5623 -8.5623 -7.9983 -7.9983 -2.6396 -2.6396 1.1230 1.1230 1.6581 1.6581 1.9170 1.9170 2.7229 2.7229 3.0306 3.0306 4.3407 4.3407 6.9743 6.9743 7.8897 7.8897 8.0510 8.0510 10.1300 10.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2574 PWs) bands (ev): -8.3424 -8.3424 -7.6783 -7.6783 -3.1187 -3.1187 0.3302 0.3302 0.9239 0.9239 1.7921 1.7921 2.4507 2.4507 3.1671 3.1671 4.0622 4.0622 7.4650 7.4650 7.6180 7.6180 8.2471 8.2471 9.8146 9.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1521 ( 2575 PWs) bands (ev): -8.2872 -8.2872 -7.7518 -7.7518 -3.0802 -3.0802 0.1793 0.1793 1.1738 1.1738 1.6151 1.6151 2.4877 2.4877 3.2164 3.2164 4.2066 4.2066 7.1084 7.1084 7.7737 7.7737 8.0616 8.0616 9.7752 9.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3041 ( 2564 PWs) bands (ev): -8.2219 -8.2219 -7.8311 -7.8311 -3.0892 -3.0892 0.3008 0.3008 1.2588 1.2588 1.6214 1.6214 2.4985 2.4985 2.9411 2.9411 4.0704 4.0704 7.2877 7.2877 7.9837 7.9837 8.2480 8.2480 9.8997 9.8997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2565 PWs) bands (ev): -7.9717 -7.9717 -7.6669 -7.6669 -3.4634 -3.4634 0.0634 0.0634 0.9570 0.9570 1.3040 1.3040 2.1122 2.1122 2.8195 2.8195 3.8212 3.8212 7.5144 7.5144 7.7197 7.7197 8.8580 8.8580 9.4259 9.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1521 ( 2561 PWs) bands (ev): -7.9312 -7.9312 -7.7085 -7.7085 -3.4615 -3.4615 -0.1656 -0.1656 0.9879 0.9879 1.3711 1.3711 2.3291 2.3291 2.9777 2.9777 3.8661 3.8661 7.3689 7.3689 7.8447 7.8447 8.1015 8.1015 9.5269 9.5269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3041 ( 2566 PWs) bands (ev): -7.8952 -7.8952 -7.7417 -7.7417 -3.4917 -3.4917 -0.2248 -0.2248 0.9782 0.9782 1.4247 1.4247 2.5681 2.5681 3.0366 3.0366 3.7203 3.7203 7.4523 7.4523 7.7143 7.7143 8.0444 8.0444 9.7177 9.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2566 PWs) bands (ev): -8.0048 -8.0048 -7.6323 -7.6323 -3.4385 -3.4385 0.2282 0.2282 0.7492 0.7492 1.3496 1.3496 1.9202 1.9202 2.7151 2.7151 3.8333 3.8333 7.9386 7.9386 8.4073 8.4073 8.5177 8.5177 10.3146 10.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1521 ( 2565 PWs) bands (ev): -7.9698 -7.9698 -7.6694 -7.6694 -3.4361 -3.4361 0.0892 0.0892 0.7196 0.7196 1.2075 1.2075 2.1397 2.1397 2.9860 2.9860 4.0579 4.0579 7.3741 7.3741 8.0861 8.0861 8.6498 8.6498 10.4401 10.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3041 ( 2560 PWs) bands (ev): -7.9228 -7.9228 -7.7186 -7.7186 -3.4337 -3.4337 0.0263 0.0263 0.5655 0.5655 1.1102 1.1102 2.6274 2.6274 3.0229 3.0229 4.2353 4.2353 7.1637 7.1637 7.9795 7.9795 8.1232 8.1232 10.5852 10.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2556 PWs) bands (ev): -7.7868 -7.7868 -7.6743 -7.6743 -3.6031 -3.6031 0.2745 0.2745 0.7096 0.7096 1.0210 1.0210 1.9864 1.9864 2.3303 2.3303 3.6736 3.6736 8.2351 8.2351 8.5417 8.5417 8.8407 8.8407 10.3272 10.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1521 ( 2556 PWs) bands (ev): -7.7716 -7.7716 -7.6854 -7.6854 -3.5969 -3.5969 0.0885 0.0885 0.4809 0.4809 0.9316 0.9316 2.3547 2.3547 2.7276 2.7276 3.9528 3.9528 7.6737 7.6737 8.1630 8.1630 8.4634 8.4634 10.4367 10.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3041 ( 2582 PWs) bands (ev): -7.7497 -7.7497 -7.7033 -7.7033 -3.5906 -3.5906 -0.0579 -0.0579 0.3387 0.3387 0.7992 0.7992 2.8009 2.8009 3.0648 3.0648 4.2018 4.2018 7.3564 7.3564 7.5185 7.5185 8.1238 8.1238 10.9029 10.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1521 ( 2590 PWs) bands (ev): -8.8498 -8.8498 -7.9861 -7.9861 -2.5755 -2.5755 1.5978 1.5978 2.1617 2.1617 2.5863 2.5863 2.9761 2.9761 3.3085 3.3085 4.3290 4.3290 6.9059 6.9059 7.2104 7.2104 7.3601 7.3601 10.8632 10.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1521 ( 2588 PWs) bands (ev): -8.5504 -8.5504 -7.8381 -7.8381 -2.8627 -2.8627 0.8894 0.8894 1.5104 1.5104 2.0775 2.0775 2.5436 2.5436 3.1950 3.1950 3.8616 3.8616 7.2725 7.2725 7.7960 7.7960 8.4358 8.4358 10.0834 10.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1521 ( 2569 PWs) bands (ev): -8.1609 -8.1609 -7.7119 -7.7119 -3.3154 -3.3154 0.1631 0.1631 1.2945 1.2945 1.7603 1.7603 2.2759 2.2759 3.0478 3.0478 3.4279 3.4279 7.2739 7.2739 7.9642 7.9642 8.7374 8.7374 9.4540 9.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1521 ( 2575 PWs) bands (ev): -8.2938 -8.2938 -7.7411 -7.7411 -3.1272 -3.1272 0.4708 0.4708 1.0290 1.0290 1.7650 1.7650 2.2642 2.2642 3.1503 3.1503 3.9087 3.9087 7.4223 7.4223 7.7801 7.7801 8.7058 8.7058 10.0821 10.0821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1521 ( 2561 PWs) bands (ev): -7.9474 -7.9474 -7.6883 -7.6883 -3.4939 -3.4939 -0.0173 -0.0173 0.8943 0.8943 1.5139 1.5139 2.1819 2.1819 2.9228 2.9228 3.7162 3.7162 7.4173 7.4173 7.9960 7.9960 8.4948 8.4948 9.5947 9.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0091 ev ! total energy = -78.62931606 Ry Harris-Foulkes estimate = -78.62931606 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.37644558 Ry hartree contribution = 5.83930882 Ry xc contribution = -38.13389138 Ry ewald contribution = -50.71117908 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file GeI2.save init_run : 2.40s CPU 1.26s WALL ( 1 calls) electrons : 57.95s CPU 29.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.77s CPU 0.92s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 50.17s CPU 25.89s WALL ( 8 calls) sum_band : 6.91s CPU 3.60s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.02s WALL ( 8 calls) newd : 0.83s CPU 0.42s WALL ( 8 calls) mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.03s WALL ( 595 calls) cegterg : 49.59s CPU 25.60s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.92s CPU 0.99s WALL ( 280 calls) addusdens : 0.11s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 24.07s CPU 12.67s WALL ( 1134 calls) s_psi : 0.57s CPU 0.32s WALL ( 1134 calls) g_psi : 0.01s CPU 0.01s WALL ( 819 calls) cdiaghg : 22.33s CPU 11.35s WALL ( 1064 calls) cegterg:over : 1.50s CPU 0.74s WALL ( 819 calls) cegterg:upda : 0.98s CPU 0.48s WALL ( 819 calls) cegterg:last : 0.36s CPU 0.18s WALL ( 280 calls) cdiaghg:chol : 0.74s CPU 0.40s WALL ( 1064 calls) cdiaghg:inve : 0.20s CPU 0.10s WALL ( 1064 calls) cdiaghg:para : 1.80s CPU 0.88s WALL ( 2128 calls) Called by h_psi: h_psi:vloc : 22.33s CPU 11.75s WALL ( 1134 calls) h_psi:vnl : 1.73s CPU 0.91s WALL ( 1134 calls) add_vuspsi : 0.83s CPU 0.46s WALL ( 1134 calls) General routines calbec : 1.16s CPU 0.59s WALL ( 1414 calls) fft : 0.18s CPU 0.10s WALL ( 242 calls) ffts : 0.04s CPU 0.02s WALL ( 64 calls) fftw : 26.26s CPU 13.80s WALL ( 93732 calls) interpolate : 0.08s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 22.94s CPU 12.00s WALL ( 94038 calls) PWSCF : 1m 4.46s CPU 0m36.20s WALL This run was terminated on: 8:18:54 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=