Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:50 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 24 19 5 962 637 101 Max 25 20 6 969 659 108 Sum 889 685 199 34763 23391 3729 bravais-lattice index = 14 lattice parameter (alat) = 7.2014 a.u. unit-cell volume = 521.1930 (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)= 7.201368 celldm(2)= 1.000000 celldm(3)= 1.611473 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 1.611473 ) 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 0.620550 ) PseudoPot. # 1 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 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 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 0.1551376), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3102752), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1551376), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3102752), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1551376), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3102752), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1551376), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3102752), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1551376), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3102752), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1551376), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3102752), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1551376), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3102752), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1551376), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3102752), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1551376), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1551376), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1551376), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1551376), 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: 34763 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 23391 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 176, 34) NL pseudopotentials 0.08 Mb ( 88, 62) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 964) G-vector shells 0.00 Mb ( 476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 176, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 25.99876, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.8 secs total energy = -204.59709631 Ry Harris-Foulkes estimate = -204.65321151 Ry estimated scf accuracy < 0.08926079 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 2.3 total cpu time spent up to now is 8.0 secs total energy = -204.60833668 Ry Harris-Foulkes estimate = -204.64903882 Ry estimated scf accuracy < 0.07684651 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.1 secs total energy = -204.62733401 Ry Harris-Foulkes estimate = -204.63022809 Ry estimated scf accuracy < 0.00646605 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 2.2 total cpu time spent up to now is 10.2 secs total energy = -204.62877347 Ry Harris-Foulkes estimate = -204.62885663 Ry estimated scf accuracy < 0.00028820 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.5 total cpu time spent up to now is 11.3 secs total energy = -204.62882011 Ry Harris-Foulkes estimate = -204.62881945 Ry estimated scf accuracy < 0.00000118 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 2.8 total cpu time spent up to now is 12.6 secs total energy = -204.62882082 Ry Harris-Foulkes estimate = -204.62882076 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 13.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2875 PWs) bands (ev): -15.1608 -15.1608 -15.1422 -15.1422 -14.1430 -14.1430 -14.1135 -14.1135 -14.1035 -14.1035 -7.3050 -7.3050 -5.5370 -5.5370 0.6008 0.6008 5.7549 5.7549 6.1522 6.1522 6.1717 6.1717 6.4250 6.4250 6.7265 6.7265 7.7923 7.7923 9.6162 9.6162 11.1302 11.1302 11.5528 11.5528 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 0.1551 ( 2918 PWs) bands (ev): -15.1608 -15.1608 -15.1422 -15.1422 -14.1430 -14.1430 -14.1135 -14.1135 -14.1034 -14.1034 -7.2267 -7.2267 -5.7015 -5.7015 1.0067 1.0067 5.3995 5.3995 5.8794 5.8794 6.1163 6.1163 6.2343 6.2343 6.5111 6.5111 8.6440 8.6440 9.6175 9.6175 10.9967 10.9967 11.4053 11.4053 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 0.0000-0.3103 ( 2918 PWs) bands (ev): -15.1608 -15.1608 -15.1422 -15.1422 -14.1429 -14.1429 -14.1135 -14.1135 -14.1034 -14.1034 -7.1322 -7.1322 -5.8769 -5.8769 1.5219 1.5219 4.5967 4.5967 5.7639 5.7639 6.0788 6.0788 6.3043 6.3043 6.5803 6.5803 9.1526 9.1526 9.5757 9.5757 10.8706 10.8706 11.2670 11.2670 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 ( 2900 PWs) bands (ev): -15.1597 -15.1597 -15.1433 -15.1433 -14.1419 -14.1419 -14.1175 -14.1175 -14.1007 -14.1007 -7.1019 -7.1019 -5.4068 -5.4068 0.6276 0.6276 4.2950 4.2950 5.1991 5.1991 5.4659 5.4659 6.4951 6.4951 6.7429 6.7429 8.9303 8.9303 10.3160 10.3160 11.2598 11.2598 11.7632 11.7632 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 0.1551 ( 2914 PWs) bands (ev): -15.1597 -15.1597 -15.1433 -15.1433 -14.1419 -14.1419 -14.1175 -14.1175 -14.1007 -14.1007 -7.0251 -7.0251 -5.5617 -5.5617 0.9578 0.9578 4.2528 4.2528 5.1225 5.1225 5.3954 5.3954 6.2007 6.2007 6.6091 6.6091 9.1694 9.1694 10.3266 10.3266 11.4193 11.4193 11.6714 11.6714 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 0.1650-0.3103 ( 2908 PWs) bands (ev): -15.1597 -15.1597 -15.1433 -15.1433 -14.1419 -14.1419 -14.1176 -14.1176 -14.1006 -14.1006 -6.9321 -6.9321 -5.7278 -5.7278 1.2907 1.2907 4.4572 4.4572 4.9830 4.9830 5.3752 5.3752 5.6894 5.6894 6.4349 6.4349 9.0154 9.0154 10.5994 10.5994 11.6037 11.6037 11.9451 11.9451 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 ( 2934 PWs) bands (ev): -15.1595 -15.1595 -15.1441 -15.1441 -14.1474 -14.1474 -14.1202 -14.1202 -14.0922 -14.0922 -6.5354 -6.5354 -5.1310 -5.1310 0.3392 0.3392 2.8163 2.8163 4.0327 4.0327 4.5524 4.5524 6.2746 6.2746 6.5738 6.5738 8.4681 8.4681 10.6769 10.6769 12.1544 12.1544 12.5872 12.5872 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 0.1551 ( 2922 PWs) bands (ev): -15.1596 -15.1596 -15.1441 -15.1441 -14.1474 -14.1474 -14.1202 -14.1202 -14.0921 -14.0921 -6.4653 -6.4653 -5.2516 -5.2516 0.4941 0.4941 2.6419 2.6419 4.1449 4.1449 4.6174 4.6174 6.2415 6.2415 6.5053 6.5053 8.5501 8.5501 10.7340 10.7340 11.9631 11.9631 12.2961 12.2961 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 0.3299-0.3103 ( 2934 PWs) bands (ev): -15.1596 -15.1596 -15.1441 -15.1441 -14.1475 -14.1475 -14.1203 -14.1203 -14.0921 -14.0921 -6.3797 -6.3797 -5.3811 -5.3811 0.4492 0.4492 2.9116 2.9116 4.5682 4.5682 4.9073 4.9073 5.3584 5.3584 6.2168 6.2168 8.1858 8.1858 11.1824 11.1824 12.3502 12.3502 12.6464 12.6464 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 ( 2936 PWs) bands (ev): -15.1620 -15.1620 -15.1430 -15.1430 -14.1563 -14.1563 -14.1188 -14.1188 -14.0834 -14.0834 -5.8213 -5.8213 -5.0468 -5.0468 -0.3982 -0.3982 2.2755 2.2755 3.6674 3.6674 4.1125 4.1125 5.6150 5.6150 6.4063 6.4063 7.9087 7.9087 10.5137 10.5137 12.1707 12.1707 12.1983 12.1983 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 0.1551 ( 2935 PWs) bands (ev): -15.1620 -15.1620 -15.1430 -15.1430 -14.1564 -14.1564 -14.1188 -14.1188 -14.0834 -14.0834 -5.7687 -5.7687 -5.1033 -5.1033 -0.4025 -0.4025 1.9638 1.9638 3.9240 3.9240 4.2352 4.2352 6.0150 6.0150 6.3006 6.3006 7.6956 7.6956 10.6741 10.6741 11.9899 11.9899 12.5239 12.5241 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 0.4949-0.3103 ( 2932 PWs) bands (ev): -15.1621 -15.1621 -15.1430 -15.1430 -14.1565 -14.1565 -14.1188 -14.1188 -14.0834 -14.0834 -5.7074 -5.7074 -5.1619 -5.1619 -0.5073 -0.5073 1.8887 1.8887 4.1816 4.1816 4.7180 4.7180 5.7164 5.7164 6.0592 6.0592 7.6220 7.6220 10.9783 10.9783 11.6467 11.6467 12.6398 12.6398 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 ( 2926 PWs) bands (ev): -15.1587 -15.1587 -15.1446 -15.1446 -14.1439 -14.1439 -14.1207 -14.1207 -14.0955 -14.0955 -6.7147 -6.7147 -5.2001 -5.2001 0.5028 0.5028 3.4101 3.4101 3.6281 3.6281 5.5119 5.5119 5.6753 5.6753 6.6385 6.6385 9.0210 9.0210 11.2999 11.2999 11.5635 11.5635 12.3123 12.3123 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 0.1551 ( 2923 PWs) bands (ev): -15.1587 -15.1587 -15.1446 -15.1446 -14.1440 -14.1440 -14.1208 -14.1208 -14.0955 -14.0955 -6.6416 -6.6416 -5.3320 -5.3320 0.6326 0.6326 3.4500 3.4500 3.8848 3.8848 5.1628 5.1628 5.6645 5.6645 6.4501 6.4501 8.9574 8.9574 11.1675 11.1675 11.8109 11.8109 12.6363 12.6363 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 0.2474-0.3103 ( 2934 PWs) bands (ev): -15.1587 -15.1587 -15.1446 -15.1446 -14.1440 -14.1440 -14.1208 -14.1208 -14.0955 -14.0955 -6.5534 -6.5534 -5.4768 -5.4768 0.7610 0.7610 3.5288 3.5288 4.1602 4.1602 4.9447 4.9447 5.6960 5.6960 5.9782 5.9782 8.9465 8.9465 11.0752 11.0752 12.5006 12.5006 12.5920 12.5920 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 ( 2929 PWs) bands (ev): -15.1591 -15.1591 -15.1450 -15.1450 -14.1500 -14.1500 -14.1219 -14.1219 -14.0879 -14.0879 -6.0470 -6.0470 -5.0055 -5.0055 -0.1452 -0.1452 2.5908 2.5908 3.3230 3.3230 4.3232 4.3232 5.4035 5.4035 6.1657 6.1657 8.4696 8.4696 11.6886 11.6886 12.0348 12.0348 12.9653 12.9655 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 0.1551 ( 2928 PWs) bands (ev): -15.1591 -15.1591 -15.1450 -15.1450 -14.1501 -14.1501 -14.1219 -14.1219 -14.0879 -14.0879 -5.9867 -5.9867 -5.0871 -5.0871 -0.1006 -0.1006 2.2903 2.2903 3.6753 3.6753 4.1135 4.1135 5.5370 5.5370 6.3767 6.3767 8.6910 8.6910 11.2034 11.2034 12.1693 12.1693 12.4600 12.4601 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 0.4124-0.3103 ( 2922 PWs) bands (ev): -15.1591 -15.1591 -15.1451 -15.1451 -14.1501 -14.1501 -14.1219 -14.1219 -14.0879 -14.0879 -5.9144 -5.9144 -5.1761 -5.1761 -0.1545 -0.1545 2.3615 2.3615 3.5457 3.5457 4.3412 4.3412 5.8513 5.8513 6.0514 6.0514 8.5723 8.5723 11.3786 11.3786 12.2650 12.2650 12.5260 12.5260 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 ( 2950 PWs) bands (ev): -15.1599 -15.1599 -15.1448 -15.1448 -14.1532 -14.1532 -14.1220 -14.1220 -14.0841 -14.0841 -5.5400 -5.5400 -5.0694 -5.0694 -0.6063 -0.6063 2.3651 2.3651 3.4470 3.4470 3.8365 3.8365 5.4058 5.4058 5.6327 5.6327 8.2056 8.2056 11.6141 11.6141 11.9077 11.9077 13.0199 13.0199 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 0.1551 ( 2933 PWs) bands (ev): -15.1599 -15.1599 -15.1448 -15.1448 -14.1533 -14.1533 -14.1221 -14.1221 -14.0841 -14.0841 -5.5017 -5.5017 -5.0971 -5.0971 -0.6365 -0.6365 2.1215 2.1215 3.2905 3.2905 4.1017 4.1017 5.5154 5.5154 6.0518 6.0518 8.2369 8.2369 11.4714 11.4714 12.2001 12.2001 12.7075 12.7075 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 0.5774-0.3103 ( 2932 PWs) bands (ev): -15.1600 -15.1600 -15.1448 -15.1448 -14.1533 -14.1533 -14.1221 -14.1221 -14.0841 -14.0841 -5.4559 -5.4559 -5.1323 -5.1323 -0.6654 -0.6654 1.9179 1.9179 3.2730 3.2730 4.0882 4.0882 6.0127 6.0127 6.2400 6.2400 8.2661 8.2661 11.2991 11.2991 12.0167 12.0167 12.2862 12.2862 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 ( 2928 PWs) bands (ev): -15.1557 -15.1557 -15.1484 -15.1484 -14.1451 -14.1451 -14.1292 -14.1292 -14.0863 -14.0863 -5.4493 -5.4493 -5.0284 -5.0284 -0.6838 -0.6838 2.7008 2.7008 3.0322 3.0322 3.7313 3.7313 4.8753 4.8753 5.5355 5.5355 8.2054 8.2054 12.8914 12.8914 13.2668 13.2668 13.5608 13.5609 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 0.1551 ( 2937 PWs) bands (ev): -15.1557 -15.1557 -15.1484 -15.1484 -14.1452 -14.1452 -14.1292 -14.1292 -14.0863 -14.0863 -5.4162 -5.4162 -5.0524 -5.0524 -0.6630 -0.6630 2.4384 2.4384 2.8586 2.8586 3.5060 3.5060 5.3921 5.3921 6.0444 6.0444 8.6598 8.6598 11.7919 11.7919 12.6104 12.6104 13.3779 13.3779 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 0.4949-0.3103 ( 2946 PWs) bands (ev): -15.1557 -15.1557 -15.1484 -15.1484 -14.1453 -14.1453 -14.1292 -14.1292 -14.0863 -14.0863 -5.3772 -5.3772 -5.0824 -5.0824 -0.6420 -0.6420 2.2926 2.2926 2.6356 2.6356 3.3233 3.3233 6.1292 6.1292 6.3415 6.3415 9.1154 9.1154 11.2190 11.2190 11.7739 11.7739 12.9102 12.9102 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 0.1650-0.1551 ( 2914 PWs) bands (ev): -15.1597 -15.1597 -15.1433 -15.1433 -14.1419 -14.1419 -14.1176 -14.1176 -14.1007 -14.1007 -7.0248 -7.0248 -5.5613 -5.5613 0.9180 0.9180 4.4918 4.4918 5.2182 5.2182 5.4174 5.4174 5.9649 5.9649 6.4250 6.4250 8.8691 8.8691 10.6144 10.6144 11.5520 11.5520 11.8988 11.8988 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 0.3299-0.1551 ( 2922 PWs) bands (ev): -15.1595 -15.1595 -15.1442 -15.1442 -14.1474 -14.1474 -14.1203 -14.1203 -14.0921 -14.0921 -6.4644 -6.4644 -5.2473 -5.2473 0.3056 0.3056 3.1825 3.1825 4.2203 4.2203 4.6357 4.6357 5.7718 5.7718 6.3295 6.3295 8.0169 8.0169 11.0933 11.0933 12.5415 12.5415 13.1422 13.1422 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 0.4949-0.1551 ( 2935 PWs) bands (ev): -15.1620 -15.1620 -15.1430 -15.1430 -14.1564 -14.1564 -14.1188 -14.1188 -14.0834 -14.0834 -5.7704 -5.7704 -5.0948 -5.0948 -0.5067 -0.5067 2.1758 2.1758 4.0317 4.0317 4.3017 4.3017 5.6814 5.6814 6.2121 6.2121 7.4906 7.4906 10.7836 10.7836 12.5457 12.5457 12.7009 12.7009 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 0.4124-0.1551 ( 2928 PWs) bands (ev): -15.1591 -15.1591 -15.1451 -15.1451 -14.1500 -14.1500 -14.1219 -14.1219 -14.0879 -14.0879 -5.9870 -5.9870 -5.0821 -5.0821 -0.1987 -0.1987 2.6496 2.6496 3.3376 3.3376 4.5662 4.5662 5.1192 5.1192 6.3479 6.3479 8.3724 8.3724 11.5861 11.5861 12.1089 12.1089 13.2704 13.2705 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 7.0683 ev ! total energy = -204.62882084 Ry Harris-Foulkes estimate = -204.62882084 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.06431399 Ry hartree contribution = 60.69204758 Ry xc contribution = -61.09829524 Ry ewald contribution = -112.15825919 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SnSe2.save init_run : 3.05s CPU 3.12s WALL ( 1 calls) electrons : 8.74s CPU 9.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 2.96s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.26s CPU 7.51s WALL ( 8 calls) sum_band : 1.28s CPU 1.31s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.02s WALL ( 8 calls) newd : 0.18s CPU 0.19s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 476 calls) cegterg : 6.93s CPU 7.14s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.26s WALL ( 224 calls) addusdens : 0.12s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 6.98s CPU 7.11s WALL ( 791 calls) s_psi : 0.11s CPU 0.15s WALL ( 791 calls) g_psi : 0.02s CPU 0.01s WALL ( 539 calls) cdiaghg : 2.11s CPU 2.14s WALL ( 735 calls) cegterg:over : 0.23s CPU 0.21s WALL ( 539 calls) cegterg:upda : 0.13s CPU 0.15s WALL ( 539 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 224 calls) cdiaghg:chol : 0.10s CPU 0.12s WALL ( 735 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 735 calls) cdiaghg:para : 0.15s CPU 0.15s WALL ( 1470 calls) Called by h_psi: h_psi:vloc : 6.52s CPU 6.69s WALL ( 791 calls) h_psi:vnl : 0.46s CPU 0.42s WALL ( 791 calls) add_vuspsi : 0.19s CPU 0.20s WALL ( 791 calls) General routines calbec : 0.34s CPU 0.30s WALL ( 1015 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 7.00s CPU 7.13s WALL ( 95268 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 4.81s CPU 4.96s WALL ( 95574 calls) PWSCF : 13.70s CPU 16.06s WALL This run was terminated on: 21:13: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=