Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:22 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 56 56 15 2086 2086 307 Max 57 57 16 2091 2091 312 Sum 2029 2029 559 75151 75151 11135 bravais-lattice index = 14 lattice parameter (alat) = 12.9151 a.u. unit-cell volume = 1909.4823 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 12.915143 celldm(2)= 1.000000 celldm(3)= 1.023499 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 1.023499 ) 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 0.977041 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Te 6.00 127.60000 Te( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2442602), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4885204), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2442602), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4885204), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2442602), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4885204), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2442602), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4885204), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2442602), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4885204), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2442602), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2442602), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2442602), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2442602), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 75151 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 552, 60) NL pseudopotentials 1.43 Mb ( 276, 340) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2088) G-vector shells 0.01 Mb ( 1031) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 552, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.62 Mb ( 340, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.99306, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 4.3 total cpu time spent up to now is 16.8 secs total energy = -204.15658229 Ry Harris-Foulkes estimate = -204.26508571 Ry estimated scf accuracy < 0.21383464 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 5.1 total cpu time spent up to now is 23.7 secs total energy = -204.15860780 Ry Harris-Foulkes estimate = -204.28071611 Ry estimated scf accuracy < 0.24635626 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.3 secs total energy = -204.21778319 Ry Harris-Foulkes estimate = -204.22415416 Ry estimated scf accuracy < 0.01649862 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 3.5 total cpu time spent up to now is 34.9 secs total energy = -204.22146384 Ry Harris-Foulkes estimate = -204.22173321 Ry estimated scf accuracy < 0.00066328 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 6.8 total cpu time spent up to now is 42.1 secs total energy = -204.22167427 Ry Harris-Foulkes estimate = -204.22168571 Ry estimated scf accuracy < 0.00003126 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 2.5 total cpu time spent up to now is 47.5 secs total energy = -204.22168064 Ry Harris-Foulkes estimate = -204.22168477 Ry estimated scf accuracy < 0.00000861 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 52.8 secs total energy = -204.22168305 Ry Harris-Foulkes estimate = -204.22168388 Ry estimated scf accuracy < 0.00000214 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 2.1 total cpu time spent up to now is 57.9 secs total energy = -204.22168353 Ry Harris-Foulkes estimate = -204.22168354 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.1 total cpu time spent up to now is 63.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9441 PWs) bands (ev): -7.7681 -7.7681 -6.6186 -6.6186 -5.3459 -5.3459 -5.3418 -5.3418 -5.1333 -5.1333 -5.1308 -5.1308 -2.7816 -2.7816 -0.9128 -0.9128 -0.4387 -0.4387 0.3735 0.3735 0.9130 0.9130 1.2204 1.2204 1.2362 1.2362 1.5195 1.5195 2.6372 2.6372 3.4358 3.4358 3.4584 3.4584 3.4900 3.4900 3.6801 3.6801 3.7007 3.7007 4.2435 4.2435 4.6136 4.6136 5.0032 5.0032 5.0065 5.0065 5.1793 5.1793 6.5479 6.5479 6.6712 6.6712 8.4269 8.4269 9.0153 9.0153 9.1598 9.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2443 ( 9418 PWs) bands (ev): -7.6995 -7.6995 -6.7408 -6.7408 -5.3205 -5.3205 -5.3173 -5.3173 -5.1529 -5.1529 -5.1511 -5.1511 -2.7169 -2.7169 -1.0324 -1.0324 -0.0990 -0.0990 0.4006 0.4006 0.8317 0.8317 1.0536 1.0536 1.1295 1.1295 1.3399 1.3399 2.4914 2.4914 3.3532 3.3532 3.6880 3.6880 3.6948 3.6948 3.9476 3.9476 4.0167 4.0167 4.0628 4.0628 4.6391 4.6391 4.7838 4.7838 5.0251 5.0251 5.2719 5.2719 7.0160 7.0160 7.1778 7.1778 8.3848 8.3848 8.8929 8.8929 9.0169 9.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4885 ( 9412 PWs) bands (ev): -7.6115 -7.6115 -6.8798 -6.8798 -5.2855 -5.2855 -5.2838 -5.2838 -5.1817 -5.1817 -5.1811 -5.1811 -2.6484 -2.6484 -1.1506 -1.1506 0.3766 0.3766 0.4183 0.4183 0.8175 0.8175 0.8498 0.8498 1.1063 1.1063 1.1166 1.1166 2.3498 2.3498 2.6831 2.6831 3.9166 3.9166 3.9905 3.9905 4.1370 4.1370 4.1822 4.1822 4.2691 4.2691 4.8047 4.8047 4.9414 4.9414 5.0959 5.0959 5.3846 5.3846 7.4355 7.4355 7.5724 7.5724 8.3408 8.3408 8.7498 8.7498 8.8032 8.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9402 PWs) bands (ev): -7.6781 -7.6781 -6.5525 -6.5525 -5.6353 -5.6353 -5.4393 -5.4393 -5.1865 -5.1865 -5.1352 -5.1352 -2.4697 -2.4697 -0.8437 -0.8437 -0.3216 -0.3216 0.0678 0.0678 1.0864 1.0864 1.4424 1.4424 1.5911 1.5911 1.8300 1.8300 2.5111 2.5111 2.9126 2.9126 3.2660 3.2660 3.5158 3.5158 3.6643 3.6643 3.7886 3.7886 4.2376 4.2376 4.4808 4.4808 4.5957 4.5957 4.8470 4.8470 5.0597 5.0597 6.9012 6.9012 7.2571 7.2571 8.7932 8.7932 8.8784 8.8784 9.2219 9.2219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2443 ( 9427 PWs) bands (ev): -7.6111 -7.6111 -6.6698 -6.6698 -5.5896 -5.5896 -5.4072 -5.4072 -5.2288 -5.2288 -5.1714 -5.1714 -2.4196 -2.4196 -0.9354 -0.9354 -0.0064 -0.0064 0.0367 0.0367 0.9310 0.9310 1.3602 1.3602 1.4660 1.4660 1.8074 1.8074 2.7565 2.7565 2.9662 2.9662 3.2877 3.2877 3.4797 3.4797 3.7025 3.7025 3.8735 3.8735 4.1467 4.1467 4.4125 4.4125 4.7332 4.7332 4.8342 4.8342 5.0985 5.0985 7.1178 7.1178 7.5281 7.5281 8.5876 8.5876 8.9763 8.9763 9.0816 9.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4885 ( 9418 PWs) bands (ev): -7.5256 -7.5256 -6.8033 -6.8033 -5.5291 -5.5291 -5.3608 -5.3608 -5.2863 -5.2863 -5.2215 -5.2215 -2.3700 -2.3700 -1.0234 -1.0234 0.0203 0.0203 0.4170 0.4170 0.7943 0.7943 1.2919 1.2919 1.3228 1.3228 1.8082 1.8082 2.7415 2.7415 2.8391 2.8391 3.1698 3.1698 3.4885 3.4885 3.8124 3.8124 3.9715 3.9715 4.2743 4.2743 4.5784 4.5784 4.8317 4.8317 4.8986 4.8986 5.1467 5.1467 7.2900 7.2900 7.6524 7.6524 8.2244 8.2244 8.7809 8.7809 9.0208 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 9390 PWs) bands (ev): -7.4892 -7.4892 -6.4247 -6.4247 -6.0644 -6.0644 -5.5421 -5.5421 -5.3354 -5.3354 -5.1839 -5.1839 -2.0083 -2.0083 -0.6519 -0.6519 -0.1863 -0.1863 0.2036 0.2036 1.0725 1.0725 1.5172 1.5172 1.6306 1.6306 2.2625 2.2625 2.5108 2.5108 2.7334 2.7334 2.9361 2.9361 3.1032 3.1032 3.4153 3.4153 3.6082 3.6082 4.2018 4.2018 4.6327 4.6327 4.7977 4.7977 5.0780 5.0780 5.2903 5.2903 6.6641 6.6641 7.5063 7.5063 8.2827 8.2827 8.5836 8.5836 8.8756 8.8756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2443 ( 9410 PWs) bands (ev): -7.4267 -7.4267 -6.5287 -6.5287 -5.9999 -5.9999 -5.5080 -5.5080 -5.4096 -5.4096 -5.2320 -5.2320 -1.9778 -1.9778 -0.7148 -0.7148 -0.0897 -0.0897 0.2867 0.2867 0.9903 0.9903 1.6206 1.6206 1.7808 1.7808 2.1733 2.1733 2.5364 2.5364 2.8533 2.8533 3.0693 3.0693 3.1735 3.1735 3.4574 3.4574 3.6792 3.6792 3.9872 3.9872 4.2753 4.2753 4.6374 4.6374 4.9427 4.9427 5.3510 5.3510 6.6390 6.6390 7.5708 7.5708 8.3395 8.3395 8.5503 8.5503 8.7297 8.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4885 ( 9408 PWs) bands (ev): -7.3482 -7.3482 -6.6472 -6.6472 -5.9123 -5.9123 -5.5230 -5.5230 -5.4428 -5.4428 -5.2948 -5.2948 -1.9508 -1.9508 -0.7809 -0.7809 -0.0407 -0.0407 0.4711 0.4711 0.9137 0.9137 1.7880 1.7880 1.9842 1.9842 2.0854 2.0854 2.4542 2.4542 2.8325 2.8325 2.9406 2.9406 3.4294 3.4294 3.6082 3.6082 3.6836 3.6836 3.9914 3.9914 4.1363 4.1363 4.4057 4.4057 4.8324 4.8324 5.0701 5.0701 6.7052 6.7052 7.6747 7.6747 8.1451 8.1451 8.5062 8.5062 8.7946 8.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9392 PWs) bands (ev): -7.5332 -7.5332 -6.4520 -6.4520 -5.9049 -5.9049 -5.6620 -5.6620 -5.2546 -5.2546 -5.1634 -5.1634 -2.0671 -2.0671 -0.6656 -0.6656 -0.1083 -0.1083 -0.0553 -0.0553 1.0711 1.0711 1.5418 1.5418 1.7787 1.7787 2.1148 2.1148 2.3647 2.3647 2.6869 2.6869 2.8981 2.8981 3.2967 3.2967 3.6454 3.6454 3.8818 3.8818 4.1025 4.1025 4.5134 4.5134 4.7523 4.7523 5.0931 5.0931 5.1630 5.1630 6.9019 6.9019 7.2777 7.2777 8.1945 8.1945 8.3727 8.3727 9.1629 9.1630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2443 ( 9410 PWs) bands (ev): -7.4684 -7.4684 -6.5618 -6.5618 -5.8464 -5.8464 -5.6132 -5.6132 -5.3286 -5.3286 -5.2225 -5.2225 -1.9867 -1.9867 -0.7614 -0.7614 -0.0576 -0.0576 0.1555 0.1555 0.8472 0.8472 1.5193 1.5193 1.9166 1.9166 2.1225 2.1225 2.5250 2.5250 2.7011 2.7011 3.0323 3.0323 3.2265 3.2265 3.5727 3.5727 3.8254 3.8254 4.0546 4.0546 4.4031 4.4031 4.6340 4.6340 5.0930 5.0930 5.3779 5.3779 6.9527 6.9527 7.3959 7.3959 8.1255 8.1255 8.5080 8.5080 8.7971 8.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4885 ( 9406 PWs) bands (ev): -7.3890 -7.3890 -6.6827 -6.6827 -5.7727 -5.7727 -5.5592 -5.5592 -5.4038 -5.4038 -5.2919 -5.2919 -1.9823 -1.9823 -0.7842 -0.7842 -0.1212 -0.1212 0.4383 0.4383 0.7808 0.7808 1.5789 1.5789 1.9920 1.9920 2.1942 2.1942 2.5754 2.5754 2.7327 2.7327 3.0062 3.0062 3.4209 3.4209 3.5332 3.5332 3.7953 3.7953 4.0147 4.0147 4.1806 4.1806 4.6596 4.6596 4.9542 4.9542 5.0971 5.0971 6.7932 6.7932 7.2178 7.2178 8.0278 8.0278 8.8090 8.8090 8.9900 8.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9404 PWs) bands (ev): -7.4183 -7.4183 -6.3776 -6.3776 -6.0805 -6.0805 -5.7945 -5.7945 -5.2971 -5.2971 -5.2044 -5.2044 -1.8002 -1.8002 -0.4914 -0.4914 -0.0820 -0.0820 0.2491 0.2491 0.8968 0.8968 1.2543 1.2543 1.5072 1.5072 2.1361 2.1361 2.2327 2.2327 2.7378 2.7378 3.0316 3.0316 3.5332 3.5332 3.6982 3.6982 3.8746 3.8746 4.1407 4.1407 4.6382 4.6382 4.8425 4.8425 5.2067 5.2067 5.4277 5.4277 6.5249 6.5249 7.0410 7.0410 7.7096 7.7096 8.0352 8.0352 8.6461 8.6461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2443 ( 9396 PWs) bands (ev): -7.3557 -7.3557 -6.4816 -6.4816 -6.0141 -6.0141 -5.7417 -5.7417 -5.3852 -5.3852 -5.2768 -5.2768 -1.6895 -1.6895 -0.5921 -0.5921 0.0137 0.0137 0.3419 0.3419 0.8935 0.8935 1.1819 1.1819 1.3806 1.3806 2.3992 2.3992 2.5809 2.5809 2.7769 2.7769 3.0287 3.0287 3.3731 3.3731 3.5269 3.5269 3.8056 3.8056 4.0698 4.0698 4.4968 4.4968 4.8631 4.8631 5.2160 5.2160 5.4468 5.4468 6.5228 6.5228 7.1041 7.1041 7.5763 7.5763 8.3172 8.3172 8.6568 8.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4885 ( 9432 PWs) bands (ev): -7.2827 -7.2827 -6.5898 -6.5898 -5.9272 -5.9272 -5.6883 -5.6883 -5.4785 -5.4785 -5.3560 -5.3560 -1.7042 -1.7042 -0.5770 -0.5770 -0.0136 -0.0136 0.2918 0.2918 0.9783 0.9783 1.4098 1.4098 1.6155 1.6155 2.5038 2.5038 2.7410 2.7410 2.8562 2.8562 2.9990 2.9990 3.3241 3.3241 3.7611 3.7611 3.8698 3.8698 3.9452 3.9452 4.1588 4.1588 4.4049 4.4049 4.8846 4.8846 5.0997 5.0997 6.3068 6.3068 6.9216 6.9216 7.5927 7.5927 8.5693 8.5693 8.8576 8.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.2443 ( 9427 PWs) bands (ev): -7.6111 -7.6111 -6.6696 -6.6696 -5.5913 -5.5913 -5.4061 -5.4061 -5.2254 -5.2254 -5.1741 -5.1741 -2.4201 -2.4201 -0.9356 -0.9356 -0.0497 -0.0497 0.0922 0.0922 0.9127 0.9127 1.3670 1.3670 1.4538 1.4538 1.8226 1.8226 2.7649 2.7649 2.9580 2.9580 3.2926 3.2926 3.4328 3.4328 3.7220 3.7220 3.8884 3.8884 4.1435 4.1435 4.4434 4.4434 4.7127 4.7127 4.8628 4.8628 5.0688 5.0688 7.0936 7.0936 7.5474 7.5474 8.5731 8.5731 9.0439 9.0439 9.0934 9.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.2443 ( 9410 PWs) bands (ev): -7.4268 -7.4268 -6.5280 -6.5280 -6.0021 -6.0021 -5.5054 -5.5054 -5.4093 -5.4093 -5.2333 -5.2333 -1.9784 -1.9784 -0.7167 -0.7167 -0.0991 -0.0991 0.3173 0.3173 0.9645 0.9645 1.6061 1.6061 1.8113 1.8113 2.1775 2.1775 2.5239 2.5239 2.8385 2.8385 3.0571 3.0571 3.1647 3.1647 3.4706 3.4706 3.6938 3.6938 4.0697 4.0697 4.2002 4.2002 4.6056 4.6056 5.0111 5.0111 5.3272 5.3272 6.6085 6.6085 7.6013 7.6013 8.1784 8.1784 8.6145 8.6145 8.8899 8.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.2443 ( 9410 PWs) bands (ev): -7.4706 -7.4706 -6.5575 -6.5575 -5.8523 -5.8523 -5.6198 -5.6198 -5.3166 -5.3166 -5.2134 -5.2134 -2.0592 -2.0592 -0.6904 -0.6904 -0.1396 -0.1396 0.1317 0.1317 0.9895 0.9895 1.5664 1.5664 1.9399 1.9399 2.0970 2.0970 2.5019 2.5019 2.8772 2.8772 2.9896 2.9896 3.2325 3.2325 3.6222 3.6222 3.9238 3.9238 4.0512 4.0512 4.3100 4.3100 4.5633 4.5633 4.8921 4.8921 5.0771 5.0771 6.7087 6.7087 7.1114 7.1114 8.3675 8.3675 8.5250 8.5250 9.1487 9.1488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2443 ( 9396 PWs) bands (ev): -7.3604 -7.3604 -6.4716 -6.4716 -6.0188 -6.0188 -5.7507 -5.7507 -5.3765 -5.3765 -5.2635 -5.2635 -1.8082 -1.8082 -0.4724 -0.4724 -0.1043 -0.1043 0.2029 0.2029 1.1084 1.1084 1.3085 1.3085 1.7365 1.7365 2.0803 2.0803 2.4697 2.4697 2.9066 2.9066 3.0706 3.0706 3.4741 3.4741 3.7184 3.7184 4.0043 4.0043 4.0860 4.0860 4.2359 4.2359 4.5273 4.5273 4.8112 4.8112 5.2759 5.2759 6.1797 6.1797 6.7690 6.7690 7.8162 7.8162 8.2291 8.2291 8.8306 8.8306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7870 ev ! total energy = -204.22168355 Ry Harris-Foulkes estimate = -204.22168356 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 18.89225951 Ry hartree contribution = 13.70707307 Ry xc contribution = -117.51089521 Ry ewald contribution = -119.31012092 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlSiTe3.save init_run : 2.18s CPU 2.27s WALL ( 1 calls) electrons : 57.75s CPU 58.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.71s CPU 1.75s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 47.94s CPU 48.45s WALL ( 10 calls) sum_band : 8.32s CPU 8.39s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.53s CPU 1.55s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.33s WALL ( 399 calls) cegterg : 42.99s CPU 43.38s WALL ( 190 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.07s WALL ( 190 calls) addusdens : 0.84s CPU 0.85s WALL ( 10 calls) Called by *egterg: h_psi : 30.21s CPU 30.49s WALL ( 909 calls) s_psi : 3.24s CPU 3.30s WALL ( 909 calls) g_psi : 0.08s CPU 0.07s WALL ( 700 calls) cdiaghg : 6.59s CPU 6.67s WALL ( 871 calls) cegterg:over : 1.49s CPU 1.49s WALL ( 700 calls) cegterg:upda : 1.34s CPU 1.42s WALL ( 700 calls) cegterg:last : 0.43s CPU 0.40s WALL ( 190 calls) cdiaghg:chol : 0.36s CPU 0.40s WALL ( 871 calls) cdiaghg:inve : 0.23s CPU 0.25s WALL ( 871 calls) cdiaghg:para : 0.47s CPU 0.42s WALL ( 1742 calls) Called by h_psi: h_psi:vloc : 23.50s CPU 23.77s WALL ( 909 calls) h_psi:vnl : 6.61s CPU 6.63s WALL ( 909 calls) add_vuspsi : 3.72s CPU 3.67s WALL ( 909 calls) General routines calbec : 3.85s CPU 3.92s WALL ( 1099 calls) fft : 0.06s CPU 0.06s WALL ( 192 calls) fftw : 25.92s CPU 26.32s WALL ( 158244 calls) Parallel routines fft_scatter : 8.14s CPU 8.13s WALL ( 158436 calls) PWSCF : 1m 4.12s CPU 1m 6.96s WALL This run was terminated on: 19:16:29 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=