Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:42 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 22 17 5 838 560 87 Max 23 18 6 849 572 93 Sum 817 637 187 30355 20377 3297 bravais-lattice index = 14 lattice parameter (alat) = 6.8767 a.u. unit-cell volume = 454.1312 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 6.876713 celldm(2)= 1.000000 celldm(3)= 1.612531 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 1.612531 ) 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 0.620143 ) PseudoPot. # 1 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 PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Sn 14.00 118.71000 Sn( 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1550358), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3100716), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1550358), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3100716), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1550358), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3100716), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1550358), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3100716), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1550358), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3100716), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1550358), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3100716), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1550358), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3100716), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1550358), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3100716), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1550358), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1550358), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1550358), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1550358), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 30355 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 20377 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 34) NL pseudopotentials 0.12 Mb ( 74, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 840) G-vector shells 0.00 Mb ( 431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 148, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.99884, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 1.7 total cpu time spent up to now is 5.0 secs total energy = -204.79986959 Ry Harris-Foulkes estimate = -204.90448364 Ry estimated scf accuracy < 0.15492226 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.3 secs total energy = -204.82369435 Ry Harris-Foulkes estimate = -204.89860114 Ry estimated scf accuracy < 0.14464841 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.6 secs total energy = -204.85818516 Ry Harris-Foulkes estimate = -204.86134869 Ry estimated scf accuracy < 0.00695777 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.8 total cpu time spent up to now is 8.9 secs total energy = -204.85984198 Ry Harris-Foulkes estimate = -204.85988569 Ry estimated scf accuracy < 0.00026328 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 3.4 total cpu time spent up to now is 10.4 secs total energy = -204.85988261 Ry Harris-Foulkes estimate = -204.85988204 Ry estimated scf accuracy < 0.00000165 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11.9 secs total energy = -204.85988371 Ry Harris-Foulkes estimate = -204.85988362 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2551 PWs) bands (ev): -14.8335 -14.8335 -14.8041 -14.8041 -13.8217 -13.8217 -13.7743 -13.7743 -13.7690 -13.7690 -7.1753 -7.1753 -5.0831 -5.0831 1.0390 1.0390 5.9713 5.9713 6.1307 6.1307 6.3061 6.3061 6.3512 6.3512 6.7245 6.7245 8.6821 8.6821 10.3366 10.3366 11.9487 11.9487 12.3383 12.3383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1550 ( 2544 PWs) bands (ev): -14.8335 -14.8335 -14.8041 -14.8041 -13.8217 -13.8217 -13.7744 -13.7744 -13.7689 -13.7689 -7.0954 -7.0954 -5.2675 -5.2675 1.5106 1.5106 5.6826 5.6826 5.9535 5.9535 6.0757 6.0757 6.3820 6.3820 6.4300 6.4300 9.3730 9.3730 10.3748 10.3748 11.8200 11.8200 12.2003 12.2003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3101 ( 2556 PWs) bands (ev): -14.8335 -14.8335 -14.8040 -14.8040 -13.8217 -13.8217 -13.7744 -13.7744 -13.7689 -13.7689 -7.0012 -7.0012 -5.4588 -5.4588 2.1419 2.1419 4.7577 4.7577 5.9003 5.9003 6.0388 6.0388 6.4457 6.4457 6.4912 6.4912 9.8402 9.8402 10.4020 10.4020 11.7009 11.7009 12.0719 12.0719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2575 PWs) bands (ev): -14.8315 -14.8315 -14.8054 -14.8054 -13.8193 -13.8193 -13.7805 -13.7805 -13.7648 -13.7648 -6.9453 -6.9453 -4.9249 -4.9249 1.0942 1.0942 4.4892 4.4892 5.4004 5.4004 5.5482 5.5482 6.5564 6.5564 6.6989 6.6989 9.5587 9.5587 11.0810 11.0810 11.9888 11.9888 12.5723 12.5723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1550 ( 2559 PWs) bands (ev): -14.8315 -14.8315 -14.8054 -14.8054 -13.8193 -13.8193 -13.7805 -13.7805 -13.7648 -13.7648 -6.8667 -6.8667 -5.0993 -5.0993 1.4883 1.4883 4.4456 4.4456 5.3455 5.3455 5.4552 5.4552 6.2558 6.2558 6.5828 6.5828 9.7767 9.7767 11.1508 11.1508 12.1223 12.1223 12.4307 12.4307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3101 ( 2566 PWs) bands (ev): -14.8315 -14.8315 -14.8054 -14.8054 -13.8193 -13.8193 -13.7806 -13.7806 -13.7647 -13.7647 -6.7735 -6.7735 -5.2816 -5.2816 1.9022 1.9022 4.6161 4.6161 5.1424 5.1424 5.5108 5.5108 5.7425 5.7425 6.4420 6.4420 9.6670 9.6670 11.3267 11.3267 12.3464 12.3464 12.6560 12.6560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2563 PWs) bands (ev): -14.8308 -14.8308 -14.8066 -14.8066 -13.8246 -13.8246 -13.7858 -13.7858 -13.7512 -13.7512 -6.2950 -6.2950 -4.5853 -4.5853 0.8230 0.8230 2.9408 2.9408 4.2263 4.2263 4.6526 4.6526 6.4081 6.4081 6.5316 6.5316 9.1074 9.1074 11.4295 11.4295 12.8781 12.8781 13.1829 13.1830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1550 ( 2558 PWs) bands (ev): -14.8308 -14.8308 -14.8066 -14.8066 -13.8246 -13.8246 -13.7858 -13.7858 -13.7512 -13.7512 -6.2227 -6.2227 -4.7214 -4.7214 1.0117 1.0117 2.7697 2.7697 4.3399 4.3399 4.7051 4.7051 6.3726 6.3726 6.4453 6.4453 9.2137 9.2137 11.4575 11.4575 12.6666 12.6666 13.0225 13.0225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3101 ( 2560 PWs) bands (ev): -14.8309 -14.8309 -14.8066 -14.8066 -13.8247 -13.8247 -13.7859 -13.7859 -13.7512 -13.7512 -6.1346 -6.1346 -4.8658 -4.8658 0.9477 0.9477 3.0569 3.0569 4.7695 4.7695 5.0063 5.0063 5.4901 5.4901 6.2447 6.2447 8.8604 8.8604 11.7997 11.7997 12.9130 12.9130 13.3325 13.3325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2543 PWs) bands (ev): -14.8343 -14.8343 -14.8053 -14.8053 -13.8359 -13.8359 -13.7840 -13.7840 -13.7371 -13.7371 -5.4469 -5.4469 -4.4874 -4.4874 -0.0260 -0.0260 2.3810 2.3810 3.8726 3.8726 4.1996 4.1996 5.8071 5.8071 6.4216 6.4216 8.5021 8.5021 11.2288 11.2288 12.7083 12.7083 12.8461 12.8461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1550 ( 2544 PWs) bands (ev): -14.8344 -14.8344 -14.8053 -14.8053 -13.8360 -13.8360 -13.7841 -13.7841 -13.7371 -13.7371 -5.3916 -5.3916 -4.5455 -4.5455 -0.0368 -0.0368 2.0652 2.0652 4.1573 4.1573 4.3079 4.3079 6.1789 6.1789 6.2709 6.2709 8.3745 8.3745 11.2870 11.2870 12.6702 12.6702 13.1622 13.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3101 ( 2530 PWs) bands (ev): -14.8344 -14.8344 -14.8054 -14.8054 -13.8361 -13.8361 -13.7841 -13.7841 -13.7370 -13.7370 -5.3252 -5.3252 -4.6077 -4.6077 -0.1623 -0.1623 1.9838 1.9838 4.3354 4.3354 4.8835 4.8835 5.8914 5.8914 6.0761 6.0761 8.2860 8.2860 11.4560 11.4560 12.3555 12.3555 13.1726 13.1726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2561 PWs) bands (ev): -14.8297 -14.8297 -14.8071 -14.8071 -13.8206 -13.8206 -13.7855 -13.7855 -13.7570 -13.7570 -6.5025 -6.5025 -4.6711 -4.6711 1.0037 1.0037 3.5678 3.5678 3.7716 3.7716 5.6560 5.6560 5.7671 5.7671 6.6427 6.6427 9.6317 9.6317 12.0032 12.0032 12.2942 12.2942 13.0873 13.0873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1550 ( 2562 PWs) bands (ev): -14.8297 -14.8297 -14.8071 -14.8071 -13.8207 -13.8207 -13.7856 -13.7856 -13.7569 -13.7569 -6.4267 -6.4267 -4.8211 -4.8211 1.1612 1.1612 3.5997 3.5997 4.0393 4.0393 5.3181 5.3181 5.7623 5.7623 6.4636 6.4636 9.5614 9.5614 11.9531 11.9531 12.4517 12.4517 13.3309 13.3309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3101 ( 2560 PWs) bands (ev): -14.8297 -14.8297 -14.8071 -14.8071 -13.8207 -13.8207 -13.7856 -13.7856 -13.7569 -13.7569 -6.3374 -6.3374 -4.9812 -4.9812 1.3163 1.3163 3.6675 3.6675 4.3351 4.3351 5.1198 5.1198 5.7791 5.7791 6.0222 6.0222 9.5280 9.5280 11.8893 11.8893 12.9953 12.9953 13.1628 13.1628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2556 PWs) bands (ev): -14.8298 -14.8298 -14.8080 -14.8080 -13.8276 -13.8276 -13.7877 -13.7877 -13.7449 -13.7449 -5.7203 -5.7203 -4.4294 -4.4294 0.2702 0.2702 2.7034 2.7034 3.4779 3.4779 4.4680 4.4680 5.5454 5.5454 6.2319 6.2319 9.0727 9.0727 12.3087 12.3087 12.8097 12.8097 13.4379 13.4379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1550 ( 2541 PWs) bands (ev): -14.8298 -14.8298 -14.8080 -14.8080 -13.8276 -13.8276 -13.7878 -13.7878 -13.7449 -13.7449 -5.6567 -5.6567 -4.5205 -4.5205 0.3240 0.3240 2.3983 2.3983 3.8419 3.8419 4.2614 4.2614 5.6599 5.6599 6.4142 6.4142 9.2740 9.2740 11.8591 11.8591 12.9318 12.9318 13.1981 13.1981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3101 ( 2538 PWs) bands (ev): -14.8298 -14.8298 -14.8080 -14.8080 -13.8277 -13.8277 -13.7878 -13.7878 -13.7448 -13.7448 -5.5801 -5.5801 -4.6193 -4.6193 0.2580 0.2580 2.4716 2.4716 3.7067 3.7067 4.5218 4.5218 5.9735 5.9735 6.0815 6.0815 9.1725 9.1725 11.9896 11.9896 12.8505 12.8505 13.1687 13.1687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2534 PWs) bands (ev): -14.8309 -14.8309 -14.8078 -14.8078 -13.8314 -13.8314 -13.7880 -13.7880 -13.7390 -13.7390 -5.1001 -5.1001 -4.5207 -4.5207 -0.2672 -0.2672 2.4687 2.4687 3.5993 3.5993 3.9929 3.9929 5.6229 5.6229 5.6825 5.6825 8.7862 8.7862 12.2045 12.2045 12.6481 12.6481 13.3893 13.3893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1550 ( 2536 PWs) bands (ev): -14.8309 -14.8309 -14.8078 -14.8078 -13.8315 -13.8315 -13.7881 -13.7881 -13.7389 -13.7389 -5.0577 -5.0577 -4.5471 -4.5471 -0.3066 -0.3066 2.2208 2.2208 3.4329 3.4329 4.2819 4.2819 5.6310 5.6310 6.1423 6.1423 8.8327 8.8327 12.0396 12.0396 12.9157 12.9157 13.3370 13.3370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3101 ( 2550 PWs) bands (ev): -14.8309 -14.8309 -14.8078 -14.8078 -13.8316 -13.8316 -13.7881 -13.7881 -13.7389 -13.7389 -5.0087 -5.0087 -4.5803 -4.5803 -0.3440 -0.3440 2.0102 2.0102 3.4133 3.4133 4.2800 4.2800 6.1055 6.1055 6.2702 6.2702 8.9082 8.9082 11.8289 11.8289 12.6763 12.6763 12.8928 12.8928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2522 PWs) bands (ev): -14.8243 -14.8243 -14.8127 -14.8127 -13.8202 -13.8202 -13.7975 -13.7975 -13.7433 -13.7433 -4.9921 -4.9921 -4.4607 -4.4607 -0.3690 -0.3690 2.8023 2.8023 3.1970 3.1970 3.8910 3.8910 5.0099 5.0099 5.6521 5.6521 8.8414 8.8414 13.3805 13.3805 13.6697 13.6697 14.1497 14.1497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1550 ( 2543 PWs) bands (ev): -14.8244 -14.8244 -14.8127 -14.8127 -13.8202 -13.8202 -13.7975 -13.7975 -13.7433 -13.7433 -4.9542 -4.9542 -4.4858 -4.4858 -0.3433 -0.3433 2.5375 2.5375 3.0129 3.0129 3.6618 3.6618 5.5136 5.5136 6.1215 6.1215 9.2620 9.2620 12.4134 12.4134 13.1183 13.1183 14.0133 14.0133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3101 ( 2552 PWs) bands (ev): -14.8244 -14.8244 -14.8127 -14.8127 -13.8203 -13.8203 -13.7975 -13.7975 -13.7432 -13.7432 -4.9106 -4.9106 -4.5168 -4.5168 -0.3171 -0.3171 2.3835 2.3835 2.7869 2.7869 3.4746 3.4746 6.2091 6.2091 6.3734 6.3734 9.6786 9.6786 11.9189 11.9189 12.3618 12.3618 13.7155 13.7155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1550 ( 2559 PWs) bands (ev): -14.8315 -14.8315 -14.8054 -14.8054 -13.8193 -13.8193 -13.7805 -13.7805 -13.7648 -13.7648 -6.8662 -6.8662 -5.0992 -5.0992 1.4419 1.4419 4.6713 4.6713 5.4080 5.4080 5.5103 5.5103 6.0643 6.0643 6.4240 6.4240 9.5132 9.5132 11.2709 11.2709 12.2904 12.2904 12.7014 12.7014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1550 ( 2558 PWs) bands (ev): -14.8308 -14.8308 -14.8066 -14.8066 -13.8246 -13.8246 -13.7859 -13.7859 -13.7512 -13.7512 -6.2201 -6.2201 -4.7188 -4.7188 0.7770 0.7770 3.3243 3.3243 4.4083 4.4083 4.7438 4.7438 5.9218 5.9218 6.3428 6.3428 8.6979 8.6979 11.7018 11.7018 13.2429 13.2429 13.6314 13.6314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1550 ( 2544 PWs) bands (ev): -14.8344 -14.8344 -14.8054 -14.8054 -13.8360 -13.8360 -13.7841 -13.7841 -13.7371 -13.7371 -5.3901 -5.3901 -4.5395 -4.5395 -0.1579 -0.1579 2.2769 2.2769 4.2351 4.2351 4.4089 4.4089 5.8480 5.8480 6.2364 6.2364 8.1645 8.1645 11.3644 11.3644 13.1343 13.1343 13.2571 13.2572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1550 ( 2541 PWs) bands (ev): -14.8298 -14.8298 -14.8080 -14.8080 -13.8276 -13.8276 -13.7878 -13.7878 -13.7449 -13.7449 -5.6552 -5.6552 -4.5169 -4.5169 0.2046 0.2046 2.7610 2.7610 3.5006 3.5006 4.7415 4.7415 5.2484 5.2484 6.3903 6.3903 8.9876 8.9876 12.2326 12.2326 12.7334 12.7334 13.7909 13.7909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8247 ev ! total energy = -204.85988373 Ry Harris-Foulkes estimate = -204.85988372 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.06335844 Ry hartree contribution = 59.16695175 Ry xc contribution = -58.39078121 Ry ewald contribution = -117.57269584 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SnS2.save init_run : 0.45s CPU 0.52s WALL ( 1 calls) electrons : 10.32s CPU 10.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.29s CPU 0.33s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.18s CPU 8.41s WALL ( 8 calls) sum_band : 1.78s CPU 1.82s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.37s CPU 0.37s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 476 calls) cegterg : 7.69s CPU 7.87s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.68s WALL ( 224 calls) addusdens : 0.18s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 4.70s CPU 4.82s WALL ( 840 calls) s_psi : 0.27s CPU 0.31s WALL ( 840 calls) g_psi : 0.01s CPU 0.01s WALL ( 588 calls) cdiaghg : 2.36s CPU 2.37s WALL ( 784 calls) cegterg:over : 0.20s CPU 0.20s WALL ( 588 calls) cegterg:upda : 0.14s CPU 0.14s WALL ( 588 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 224 calls) cdiaghg:chol : 0.14s CPU 0.13s WALL ( 784 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 784 calls) cdiaghg:para : 0.14s CPU 0.16s WALL ( 1568 calls) Called by h_psi: h_psi:vloc : 4.02s CPU 4.10s WALL ( 840 calls) h_psi:vnl : 0.67s CPU 0.72s WALL ( 840 calls) add_vuspsi : 0.42s CPU 0.39s WALL ( 840 calls) General routines calbec : 0.36s CPU 0.43s WALL ( 1064 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 4.46s CPU 4.57s WALL ( 96644 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.20s CPU 2.38s WALL ( 96950 calls) PWSCF : 13.15s CPU 14.41s WALL This run was terminated on: 21:10:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=