Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:19:24 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 33 9 2308 1057 158 Max 56 34 10 2312 1080 163 Sum 4009 2395 673 166311 76849 11527 bravais-lattice index = 14 lattice parameter (alat) = 13.4292 a.u. unit-cell volume = 1712.5163 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 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)= 13.429193 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Cl 7.00 35.45300 Cl( 1.00) Sn 14.00 118.71000 Sn( 1.00) N 5.00 14.00670 N( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 166311 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 76849 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 278, 80) NL pseudopotentials 0.56 Mb ( 139, 266) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2310) G-vector shells 0.01 Mb ( 749) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 278, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.65 Mb ( 266, 2, 80) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 65.99885, renormalised to 66.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.7 secs total energy = -409.98075162 Ry Harris-Foulkes estimate = -410.69757234 Ry estimated scf accuracy < 0.89369589 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.3 total cpu time spent up to now is 13.0 secs total energy = -409.85791266 Ry Harris-Foulkes estimate = -413.56693136 Ry estimated scf accuracy < 17.61591607 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -410.52973387 Ry Harris-Foulkes estimate = -410.62902990 Ry estimated scf accuracy < 0.33663469 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 2.5 total cpu time spent up to now is 20.5 secs total energy = -410.56781359 Ry Harris-Foulkes estimate = -410.57817629 Ry estimated scf accuracy < 0.05376263 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-05, avg # of iterations = 1.8 total cpu time spent up to now is 23.9 secs total energy = -410.57192939 Ry Harris-Foulkes estimate = -410.58042786 Ry estimated scf accuracy < 0.05745299 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-05, avg # of iterations = 1.0 total cpu time spent up to now is 27.0 secs total energy = -410.57515414 Ry Harris-Foulkes estimate = -410.57802123 Ry estimated scf accuracy < 0.03250751 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -410.57704462 Ry Harris-Foulkes estimate = -410.57741746 Ry estimated scf accuracy < 0.00407864 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 33.4 secs total energy = -410.57720260 Ry Harris-Foulkes estimate = -410.57721118 Ry estimated scf accuracy < 0.00001872 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 3.3 total cpu time spent up to now is 37.8 secs total energy = -410.57720993 Ry Harris-Foulkes estimate = -410.57723783 Ry estimated scf accuracy < 0.00069290 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 1.1 total cpu time spent up to now is 41.0 secs total energy = -410.57720643 Ry Harris-Foulkes estimate = -410.57721750 Ry estimated scf accuracy < 0.00014137 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 44.2 secs total energy = -410.57721196 Ry Harris-Foulkes estimate = -410.57721197 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 3.0 total cpu time spent up to now is 48.7 secs total energy = -410.57721198 Ry Harris-Foulkes estimate = -410.57721198 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 51.9 secs total energy = -410.57721198 Ry Harris-Foulkes estimate = -410.57721198 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 55.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9577 PWs) bands (ev): -21.0240 -21.0240 -21.0240 -21.0240 -20.0211 -20.0211 -20.0211 -20.0211 -19.9289 -19.9289 -14.0290 -14.0290 -13.2194 -13.2194 -13.2040 -13.2040 -13.2040 -13.2040 -12.7441 -12.7441 -12.7441 -12.7441 -11.6324 -11.6324 -11.6110 -11.6110 -6.2415 -6.2415 -3.2104 -3.2104 -3.1238 -3.1238 -3.1238 -3.1238 -2.0857 -2.0857 -2.0857 -2.0857 -2.0405 -2.0405 -0.8164 -0.8164 -0.7056 -0.7056 -0.7056 -0.7056 -0.6929 -0.6929 -0.6929 -0.6929 -0.6174 -0.6174 -0.6174 -0.6174 -0.5548 -0.5548 0.0197 0.0197 0.0910 0.0910 0.0910 0.0910 0.2655 0.2655 0.2742 0.2742 0.2742 0.2742 0.2920 0.2920 0.3472 0.3472 0.3472 0.3472 2.3614 2.3614 6.4697 6.4697 6.8946 6.8946 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.8979 0.8979 0.8979 0.8979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 9615 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0211 -20.0211 -20.0211 -20.0211 -19.9289 -19.9289 -13.9735 -13.9735 -13.2830 -13.2830 -13.1861 -13.1861 -13.1763 -13.1763 -12.7784 -12.7784 -12.7783 -12.7783 -11.6345 -11.6345 -11.6175 -11.6175 -6.1092 -6.1092 -3.2671 -3.2671 -2.9938 -2.9938 -2.9412 -2.9412 -1.9464 -1.9464 -1.9215 -1.9215 -1.8653 -1.8653 -1.0099 -1.0099 -0.9807 -0.9807 -0.9064 -0.9064 -0.8139 -0.8139 -0.8074 -0.8074 -0.5896 -0.5896 -0.5708 -0.5708 -0.5090 -0.5090 -0.1226 -0.1226 -0.0651 -0.0651 -0.0214 -0.0214 0.0556 0.0556 0.1207 0.1207 0.2478 0.2478 0.2619 0.2619 0.2944 0.2944 0.3276 0.3276 2.7919 2.7919 6.4892 6.4892 7.1105 7.1106 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.4973 0.4973 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9588 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0211 -20.0211 -20.0211 -20.0211 -19.9289 -19.9289 -13.9036 -13.9036 -13.3703 -13.3703 -13.1533 -13.1533 -13.1430 -13.1430 -12.8182 -12.8182 -12.8182 -12.8182 -11.6324 -11.6324 -11.6279 -11.6279 -5.9630 -5.9630 -3.3972 -3.3972 -2.7593 -2.7593 -2.6976 -2.6976 -1.7424 -1.7424 -1.6940 -1.6940 -1.5290 -1.5290 -1.2945 -1.2945 -1.2750 -1.2750 -1.1687 -1.1687 -1.0943 -1.0943 -1.0892 -1.0892 -0.4663 -0.4663 -0.4278 -0.4278 -0.3691 -0.3691 -0.3055 -0.3055 -0.2639 -0.2639 -0.1847 -0.1847 -0.1232 -0.1232 -0.1008 -0.1008 0.2478 0.2478 0.2616 0.2616 0.2757 0.2757 0.2889 0.2889 3.2091 3.2091 6.2987 6.2987 7.5366 7.5367 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9615 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0211 -20.0211 -20.0211 -20.0211 -19.9289 -19.9289 -13.9735 -13.9735 -13.2830 -13.2830 -13.1861 -13.1861 -13.1763 -13.1763 -12.7784 -12.7784 -12.7783 -12.7783 -11.6345 -11.6345 -11.6175 -11.6175 -6.1092 -6.1092 -3.2671 -3.2671 -2.9938 -2.9938 -2.9412 -2.9412 -1.9464 -1.9464 -1.9215 -1.9215 -1.8653 -1.8653 -1.0099 -1.0099 -0.9807 -0.9807 -0.9064 -0.9064 -0.8139 -0.8139 -0.8074 -0.8074 -0.5896 -0.5896 -0.5708 -0.5708 -0.5090 -0.5090 -0.1226 -0.1226 -0.0651 -0.0651 -0.0214 -0.0214 0.0556 0.0556 0.1207 0.1207 0.2478 0.2478 0.2619 0.2619 0.2944 0.2944 0.3276 0.3276 2.7919 2.7919 6.4892 6.4892 7.1105 7.1106 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.4972 0.4972 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9613 PWs) bands (ev): -21.0241 -21.0241 -21.0240 -21.0240 -20.0212 -20.0212 -20.0211 -20.0211 -19.9289 -19.9289 -13.9557 -13.9557 -13.2285 -13.2285 -13.2138 -13.2138 -13.2088 -13.2088 -12.8383 -12.8383 -12.7413 -12.7413 -11.6365 -11.6365 -11.6181 -11.6181 -6.0650 -6.0650 -3.1073 -3.1073 -3.0299 -3.0299 -2.9814 -2.9814 -1.9462 -1.9462 -1.8324 -1.8324 -1.7953 -1.7953 -1.2120 -1.2120 -0.9276 -0.9276 -0.8517 -0.8517 -0.8409 -0.8409 -0.6988 -0.6988 -0.6696 -0.6696 -0.6171 -0.6171 -0.5594 -0.5594 -0.2695 -0.2695 -0.2316 -0.2316 0.0672 0.0672 0.0698 0.0698 0.0914 0.0914 0.2238 0.2238 0.2428 0.2428 0.2571 0.2571 0.2777 0.2777 2.9267 2.9267 6.7608 6.7608 7.1858 7.1880 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.9765 0.9765 0.8952 0.8952 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9613 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0212 -20.0212 -20.0211 -20.0211 -19.9289 -19.9289 -13.8865 -13.8865 -13.3086 -13.3086 -13.1935 -13.1935 -13.1832 -13.1832 -12.8712 -12.8712 -12.7750 -12.7750 -11.6357 -11.6357 -11.6266 -11.6266 -5.9181 -5.9181 -3.1941 -3.1941 -2.8566 -2.8566 -2.7590 -2.7590 -1.7497 -1.7497 -1.5693 -1.5693 -1.5163 -1.5163 -1.4010 -1.4010 -1.2483 -1.2483 -1.1821 -1.1821 -0.8938 -0.8938 -0.8047 -0.8047 -0.7711 -0.7711 -0.5868 -0.5868 -0.5398 -0.5398 -0.4674 -0.4674 -0.4036 -0.4036 -0.0813 -0.0813 -0.0463 -0.0463 0.0153 0.0153 0.1516 0.1516 0.1858 0.1858 0.2130 0.2130 0.2763 0.2763 3.3308 3.3308 6.7537 6.7537 7.4616 7.4617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0929 0.0929 0.0082 0.0082 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9645 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0211 -20.0211 -20.0211 -20.0211 -19.9289 -19.9289 -13.9091 -13.9091 -13.3061 -13.3061 -13.2218 -13.2218 -13.1478 -13.1478 -12.8181 -12.8181 -12.8043 -12.8043 -11.6343 -11.6343 -11.6255 -11.6255 -5.9669 -5.9669 -3.2227 -3.2227 -2.9688 -2.9688 -2.7221 -2.7221 -1.7589 -1.7589 -1.6843 -1.6843 -1.6479 -1.6479 -1.3422 -1.3422 -1.2720 -1.2720 -0.9379 -0.9379 -0.8434 -0.8434 -0.7874 -0.7874 -0.7534 -0.7534 -0.7225 -0.7225 -0.4265 -0.4265 -0.4099 -0.4099 -0.2243 -0.2243 -0.1522 -0.1522 -0.0123 -0.0123 0.1156 0.1156 0.1532 0.1532 0.1562 0.1562 0.2132 0.2132 0.3174 0.3174 3.2012 3.2012 6.6531 6.6531 7.2862 7.2862 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5895 0.5895 0.0833 0.0833 0.0681 0.0681 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9588 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0211 -20.0211 -20.0211 -20.0211 -19.9289 -19.9289 -13.9036 -13.9036 -13.3703 -13.3703 -13.1533 -13.1533 -13.1430 -13.1430 -12.8182 -12.8182 -12.8182 -12.8182 -11.6324 -11.6324 -11.6279 -11.6279 -5.9630 -5.9630 -3.3972 -3.3972 -2.7593 -2.7593 -2.6976 -2.6976 -1.7424 -1.7424 -1.6940 -1.6940 -1.5290 -1.5290 -1.2945 -1.2945 -1.2750 -1.2750 -1.1687 -1.1687 -1.0943 -1.0943 -1.0892 -1.0892 -0.4663 -0.4663 -0.4278 -0.4278 -0.3691 -0.3691 -0.3055 -0.3055 -0.2639 -0.2639 -0.1847 -0.1847 -0.1232 -0.1232 -0.1008 -0.1008 0.2478 0.2478 0.2616 0.2616 0.2757 0.2757 0.2889 0.2889 3.2091 3.2091 6.2987 6.2987 7.5366 7.5367 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9613 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0212 -20.0212 -20.0211 -20.0211 -19.9289 -19.9289 -13.8865 -13.8865 -13.3086 -13.3086 -13.1935 -13.1935 -13.1832 -13.1832 -12.8712 -12.8712 -12.7750 -12.7750 -11.6357 -11.6357 -11.6266 -11.6266 -5.9181 -5.9181 -3.1941 -3.1941 -2.8566 -2.8566 -2.7590 -2.7590 -1.7497 -1.7497 -1.5693 -1.5693 -1.5163 -1.5163 -1.4010 -1.4010 -1.2483 -1.2483 -1.1821 -1.1821 -0.8938 -0.8938 -0.8047 -0.8047 -0.7711 -0.7711 -0.5868 -0.5868 -0.5398 -0.5398 -0.4674 -0.4674 -0.4036 -0.4036 -0.0813 -0.0813 -0.0463 -0.0463 0.0153 0.0153 0.1516 0.1516 0.1858 0.1858 0.2130 0.2130 0.2763 0.2763 3.3308 3.3308 6.7537 6.7537 7.4617 7.4617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0929 0.0929 0.0082 0.0082 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9640 PWs) bands (ev): -21.0241 -21.0241 -21.0240 -21.0240 -20.0213 -20.0213 -20.0211 -20.0211 -19.9289 -19.9289 -13.8666 -13.8666 -13.2429 -13.2429 -13.2212 -13.2212 -13.2136 -13.2136 -12.9458 -12.9458 -12.7386 -12.7386 -11.6405 -11.6405 -11.6242 -11.6242 -5.8706 -5.8706 -2.9933 -2.9933 -2.9214 -2.9214 -2.7607 -2.7607 -1.7926 -1.7926 -1.6825 -1.6825 -1.2702 -1.2702 -1.2435 -1.2435 -1.2189 -1.2189 -1.1973 -1.1973 -1.1151 -1.1151 -0.7485 -0.7485 -0.7477 -0.7477 -0.7349 -0.7349 -0.6778 -0.6778 -0.5408 -0.5408 -0.4768 -0.4768 -0.1390 -0.1390 -0.1099 -0.1099 0.0619 0.0619 0.1394 0.1394 0.1682 0.1682 0.2343 0.2343 0.2457 0.2457 3.4462 3.4462 7.0726 7.0726 7.4853 7.4853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.2005 0.2005 0.0292 0.0292 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9613 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0212 -20.0212 -20.0211 -20.0211 -19.9289 -19.9289 -13.8865 -13.8865 -13.3086 -13.3086 -13.1935 -13.1935 -13.1832 -13.1832 -12.8712 -12.8712 -12.7750 -12.7750 -11.6357 -11.6357 -11.6266 -11.6266 -5.9181 -5.9181 -3.1941 -3.1941 -2.8566 -2.8566 -2.7590 -2.7590 -1.7497 -1.7497 -1.5693 -1.5693 -1.5163 -1.5163 -1.4010 -1.4010 -1.2483 -1.2483 -1.1821 -1.1821 -0.8938 -0.8938 -0.8047 -0.8047 -0.7711 -0.7711 -0.5868 -0.5868 -0.5398 -0.5398 -0.4674 -0.4674 -0.4036 -0.4036 -0.0813 -0.0813 -0.0463 -0.0463 0.0153 0.0153 0.1516 0.1516 0.1858 0.1858 0.2130 0.2130 0.2763 0.2763 3.3308 3.3308 6.7537 6.7537 7.4617 7.4618 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0929 0.0929 0.0082 0.0082 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9645 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0211 -20.0211 -20.0211 -20.0211 -19.9289 -19.9289 -13.9091 -13.9091 -13.3061 -13.3061 -13.2218 -13.2218 -13.1478 -13.1478 -12.8181 -12.8181 -12.8043 -12.8043 -11.6343 -11.6343 -11.6255 -11.6255 -5.9669 -5.9669 -3.2227 -3.2227 -2.9688 -2.9688 -2.7221 -2.7221 -1.7589 -1.7589 -1.6843 -1.6843 -1.6479 -1.6479 -1.3422 -1.3422 -1.2720 -1.2720 -0.9379 -0.9379 -0.8434 -0.8434 -0.7874 -0.7874 -0.7534 -0.7534 -0.7225 -0.7225 -0.4265 -0.4265 -0.4099 -0.4099 -0.2243 -0.2243 -0.1522 -0.1522 -0.0123 -0.0123 0.1156 0.1156 0.1532 0.1532 0.1562 0.1562 0.2132 0.2132 0.3174 0.3174 3.2012 3.2012 6.6531 6.6531 7.2862 7.2862 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5895 0.5895 0.0833 0.0833 0.0681 0.0681 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9620 PWs) bands (ev): -21.0241 -21.0241 -21.0241 -21.0241 -20.0212 -20.0212 -20.0211 -20.0211 -19.9289 -19.9289 -13.8630 -13.8630 -13.2542 -13.2542 -13.2322 -13.2322 -13.2245 -13.2245 -12.8649 -12.8649 -12.7899 -12.7899 -11.6323 -11.6323 -11.6322 -11.6322 -5.8681 -5.8681 -3.0316 -3.0316 -2.8908 -2.8908 -2.8274 -2.8274 -1.6097 -1.6097 -1.5919 -1.5919 -1.4438 -1.4438 -1.2829 -1.2829 -1.2049 -1.2049 -1.1590 -1.1590 -1.1310 -1.1310 -0.7972 -0.7972 -0.7801 -0.7801 -0.6858 -0.6858 -0.6829 -0.6829 -0.6377 -0.6377 -0.2545 -0.2545 -0.2345 -0.2345 0.0181 0.0181 0.0504 0.0504 0.0824 0.0824 0.1349 0.1349 0.2139 0.2139 0.2168 0.2168 3.4602 3.4602 7.0314 7.0315 7.5167 7.5167 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9943 0.9943 0.9430 0.9430 0.2578 0.2578 0.0010 0.0010 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.1206 ev ! total energy = -410.57721198 Ry Harris-Foulkes estimate = -410.57721198 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.56296196 Ry hartree contribution = 113.39369759 Ry xc contribution = -122.79838591 Ry ewald contribution = -225.60829236 Ry smearing contrib. (-TS) = -0.00126934 Ry convergence has been achieved in 14 iterations Writing output data file SnxNCl3x2.save init_run : 1.72s CPU 1.83s WALL ( 1 calls) electrons : 49.56s CPU 50.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.14s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.74s CPU 39.22s WALL ( 14 calls) sum_band : 8.89s CPU 9.00s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.15s WALL ( 15 calls) newd : 1.70s CPU 1.73s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 377 calls) cegterg : 36.92s CPU 37.22s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.50s WALL ( 182 calls) addusdens : 0.90s CPU 0.91s WALL ( 14 calls) Called by *egterg: h_psi : 27.14s CPU 27.45s WALL ( 520 calls) s_psi : 1.80s CPU 1.79s WALL ( 520 calls) g_psi : 0.03s CPU 0.03s WALL ( 325 calls) cdiaghg : 5.84s CPU 5.88s WALL ( 507 calls) cegterg:over : 1.08s CPU 1.10s WALL ( 325 calls) cegterg:upda : 0.56s CPU 0.62s WALL ( 325 calls) cegterg:last : 0.42s CPU 0.35s WALL ( 182 calls) cdiaghg:chol : 0.23s CPU 0.28s WALL ( 507 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 507 calls) cdiaghg:para : 0.32s CPU 0.32s WALL ( 1014 calls) Called by h_psi: h_psi:vloc : 23.18s CPU 23.50s WALL ( 520 calls) h_psi:vnl : 3.90s CPU 3.90s WALL ( 520 calls) add_vuspsi : 2.09s CPU 2.07s WALL ( 520 calls) General routines calbec : 2.60s CPU 2.62s WALL ( 702 calls) fft : 0.35s CPU 0.36s WALL ( 449 calls) ffts : 0.06s CPU 0.04s WALL ( 116 calls) fftw : 26.56s CPU 27.03s WALL ( 161972 calls) interpolate : 0.14s CPU 0.13s WALL ( 116 calls) Parallel routines fft_scatter : 17.14s CPU 17.40s WALL ( 162537 calls) PWSCF : 55.51s CPU 58.11s WALL This run was terminated on: 8:20:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=