Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 1: 9:49 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 21 18 5 822 647 97 Max 22 19 6 829 668 101 Sum 1545 1333 377 59373 47439 7129 bravais-lattice index = 14 lattice parameter (alat) = 8.6172 a.u. unit-cell volume = 1560.1479 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 172.0000 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)= 8.617151 celldm(2)= 1.548246 celldm(3)= 1.622807 celldm(4)= 0.170209 celldm(5)= 0.121869 celldm(6)= 0.142629 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.220825 1.532417 0.000000 ) a(3) = ( 0.197770 0.250571 1.591101 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.144102 -0.101604 ) b(2) = ( 0.000000 0.652564 -0.102768 ) b(3) = ( 0.000000 0.000000 0.628495 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2094985), wk = 0.0444444 k( 3) = ( 0.0000000 0.2175213 -0.0342559), wk = 0.0444444 k( 4) = ( 0.0000000 0.2175213 0.1752426), wk = 0.0444444 k( 5) = ( 0.0000000 0.2175213 -0.2437544), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0288204 -0.0203208), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0288204 0.1891777), wk = 0.0444444 k( 8) = ( 0.2000000 -0.0288204 -0.2298193), wk = 0.0444444 k( 9) = ( 0.2000000 0.1887009 -0.0545767), wk = 0.0444444 k( 10) = ( 0.2000000 0.1887009 0.1549218), wk = 0.0444444 k( 11) = ( 0.2000000 0.1887009 -0.2640752), wk = 0.0444444 k( 12) = ( 0.2000000 -0.2463418 0.0139350), wk = 0.0444444 k( 13) = ( 0.2000000 -0.2463418 0.2234335), wk = 0.0444444 k( 14) = ( 0.2000000 -0.2463418 -0.1955634), wk = 0.0444444 k( 15) = ( 0.4000000 -0.0576409 -0.0406417), wk = 0.0444444 k( 16) = ( 0.4000000 -0.0576409 0.1688568), wk = 0.0444444 k( 17) = ( 0.4000000 -0.0576409 -0.2501402), wk = 0.0444444 k( 18) = ( 0.4000000 0.1598805 -0.0748976), wk = 0.0444444 k( 19) = ( 0.4000000 0.1598805 0.1346009), wk = 0.0444444 k( 20) = ( 0.4000000 0.1598805 -0.2843960), wk = 0.0444444 k( 21) = ( 0.4000000 -0.2751622 -0.0063858), wk = 0.0444444 k( 22) = ( 0.4000000 -0.2751622 0.2031127), wk = 0.0444444 k( 23) = ( 0.4000000 -0.2751622 -0.2158843), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 59373 G-vectors FFT dimensions: ( 36, 60, 60) Smooth grid: 47439 G-vectors FFT dimensions: ( 36, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 184, 46) NL pseudopotentials 0.29 Mb ( 92, 204) Each V/rho on FFT grid 0.03 Mb ( 2160) Each G-vector array 0.01 Mb ( 826) G-vector shells 0.01 Mb ( 798) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 184, 184) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.29 Mb ( 204, 2, 46) Arrays for rho mixing 0.26 Mb ( 2160, 8) Initial potential from superposition of free atoms starting charge 37.99937, renormalised to 38.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.2 total cpu time spent up to now is 10.2 secs total energy = -161.63063170 Ry Harris-Foulkes estimate = -161.64938656 Ry estimated scf accuracy < 0.05695456 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -161.63456361 Ry Harris-Foulkes estimate = -161.63675763 Ry estimated scf accuracy < 0.00497303 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 4.3 total cpu time spent up to now is 17.2 secs total energy = -161.63485888 Ry Harris-Foulkes estimate = -161.63701120 Ry estimated scf accuracy < 0.00415203 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 2.2 total cpu time spent up to now is 20.4 secs total energy = -161.63579142 Ry Harris-Foulkes estimate = -161.63632216 Ry estimated scf accuracy < 0.00130131 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 2.1 total cpu time spent up to now is 23.6 secs total energy = -161.63604609 Ry Harris-Foulkes estimate = -161.63609858 Ry estimated scf accuracy < 0.00011945 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.7 secs total energy = -161.63607225 Ry Harris-Foulkes estimate = -161.63607424 Ry estimated scf accuracy < 0.00000395 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.2 total cpu time spent up to now is 30.0 secs total energy = -161.63607353 Ry Harris-Foulkes estimate = -161.63607366 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-10, avg # of iterations = 2.1 total cpu time spent up to now is 33.3 secs total energy = -161.63607361 Ry Harris-Foulkes estimate = -161.63607362 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 3.2 total cpu time spent up to now is 37.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5929 PWs) bands (ev): -11.0143 -11.0143 -10.0410 -10.0410 -9.1167 -9.1167 -9.0012 -9.0012 -7.5834 -7.5834 -5.1446 -5.1446 -1.5821 -1.5821 -1.5656 -1.5656 -0.5766 -0.5766 -0.1769 -0.1769 0.3714 0.3714 0.7342 0.7342 1.1502 1.1502 1.3941 1.3941 1.4482 1.4482 1.8499 1.8499 2.1328 2.1328 2.2551 2.2551 2.4011 2.4011 4.2254 4.2254 4.5512 4.5512 5.6106 5.6106 5.9861 5.9861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2095 ( 5947 PWs) bands (ev): -10.9420 -10.9420 -10.0865 -10.0865 -9.2174 -9.2174 -9.1066 -9.1066 -7.3652 -7.3652 -5.0498 -5.0498 -1.9201 -1.9201 -1.3025 -1.3025 -0.6082 -0.6082 -0.3011 -0.3011 0.5036 0.5036 0.7030 0.7030 0.9429 0.9429 1.4362 1.4362 1.5227 1.5227 1.8339 1.8339 1.9995 1.9995 2.2608 2.2608 2.4239 2.4239 4.2203 4.2203 4.7314 4.7314 5.5833 5.5833 5.9934 5.9934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2175-0.0343 ( 5941 PWs) bands (ev): -10.9471 -10.9471 -10.1309 -10.1309 -9.1813 -9.1813 -8.9956 -8.9956 -7.4758 -7.4758 -5.1856 -5.1856 -1.5696 -1.5696 -1.3451 -1.3451 -0.6431 -0.6431 -0.1934 -0.1934 0.5035 0.5035 0.7413 0.7413 1.0872 1.0872 1.2466 1.2466 1.5414 1.5414 1.7433 1.7433 1.9755 1.9755 2.0814 2.0814 2.5251 2.5251 4.2716 4.2716 4.5420 4.5420 5.5565 5.5566 5.9541 5.9541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2175 0.1752 ( 5927 PWs) bands (ev): -10.9050 -10.9050 -10.0713 -10.0713 -9.2847 -9.2847 -9.1727 -9.1727 -7.3020 -7.3020 -5.0236 -5.0236 -1.6736 -1.6736 -1.2243 -1.2243 -0.7664 -0.7664 -0.2285 -0.2285 0.5036 0.5036 0.7328 0.7328 0.9263 0.9263 1.2689 1.2689 1.5384 1.5384 1.7056 1.7056 1.8855 1.8855 2.0320 2.0320 2.3324 2.3324 4.3139 4.3139 4.7465 4.7465 5.7431 5.7431 6.1132 6.1132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2175-0.2438 ( 5938 PWs) bands (ev): -10.8860 -10.8860 -10.1230 -10.1230 -9.3006 -9.3006 -9.1219 -9.1219 -7.2801 -7.2801 -5.0557 -5.0557 -1.7968 -1.7968 -1.1777 -1.1777 -0.5702 -0.5702 -0.3470 -0.3470 0.4474 0.4474 0.6156 0.6156 0.9903 0.9903 1.2646 1.2646 1.5775 1.5775 1.7854 1.7854 1.9274 1.9274 2.1019 2.1019 2.4238 2.4238 4.3250 4.3250 4.6566 4.6566 5.6155 5.6155 5.9798 5.9798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0288-0.0203 ( 5922 PWs) bands (ev): -10.9542 -10.9542 -10.0156 -10.0156 -9.1065 -9.1065 -8.9739 -8.9739 -7.5439 -7.5439 -5.2201 -5.2201 -1.6224 -1.6224 -1.5082 -1.5082 -1.0155 -1.0155 -0.3943 -0.3943 0.2124 0.2124 0.4831 0.4831 1.0394 1.0394 1.3084 1.3084 1.5616 1.5616 1.7768 1.7768 2.0515 2.0515 2.2970 2.2970 2.5334 2.5334 4.1831 4.1831 4.8254 4.8254 5.6172 5.6172 6.0240 6.0241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0288 0.1892 ( 5928 PWs) bands (ev): -10.8876 -10.8876 -10.0592 -10.0592 -9.2065 -9.2065 -9.0514 -9.0514 -7.3537 -7.3537 -5.1506 -5.1506 -1.8829 -1.8829 -1.3324 -1.3324 -0.9191 -0.9191 -0.6071 -0.6071 0.3680 0.3680 0.4613 0.4613 0.8160 0.8160 1.3355 1.3355 1.4818 1.4818 1.8541 1.8541 2.0704 2.0704 2.3087 2.3087 2.6201 2.6201 4.2101 4.2101 4.8113 4.8113 5.5949 5.5949 5.9936 5.9936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0288-0.2298 ( 5937 PWs) bands (ev): -10.8840 -10.8840 -10.0535 -10.0535 -9.1808 -9.1808 -9.1064 -9.1064 -7.3294 -7.3294 -5.1597 -5.1597 -1.8727 -1.8727 -1.3521 -1.3521 -0.8604 -0.8604 -0.5122 -0.5122 0.4057 0.4057 0.6279 0.6279 0.7828 0.7828 1.2011 1.2011 1.4311 1.4311 1.7630 1.7630 1.9087 1.9087 2.2314 2.2314 2.4180 2.4180 4.3094 4.3094 5.0244 5.0244 5.6068 5.6068 6.1420 6.1421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1887-0.0546 ( 5953 PWs) bands (ev): -10.9147 -10.9147 -10.0725 -10.0725 -9.1135 -9.1135 -8.9811 -8.9811 -7.5160 -7.5160 -5.2186 -5.2186 -1.6811 -1.6811 -1.4138 -1.4138 -1.0813 -1.0813 -0.2936 -0.2936 0.1920 0.1920 0.5316 0.5316 1.1048 1.1048 1.3022 1.3022 1.5722 1.5722 1.7814 1.7814 1.9787 1.9787 2.3162 2.3162 2.5055 2.5055 4.2460 4.2460 4.6537 4.6537 5.5055 5.5055 5.9624 5.9624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1887 0.1549 ( 5928 PWs) bands (ev): -10.8762 -10.8762 -10.0305 -10.0305 -9.1936 -9.1936 -9.1332 -9.1332 -7.3746 -7.3746 -5.0910 -5.0910 -1.8008 -1.8008 -1.2301 -1.2301 -1.0277 -1.0277 -0.4422 -0.4422 0.1319 0.1319 0.5950 0.5950 0.8776 0.8776 1.2002 1.2002 1.5087 1.5087 1.7539 1.7539 2.0099 2.0099 2.2292 2.2292 2.5269 2.5269 4.2163 4.2163 4.8039 4.8039 5.7340 5.7340 6.1102 6.1103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1887-0.2641 ( 5935 PWs) bands (ev): -10.8530 -10.8530 -10.0781 -10.0781 -9.2256 -9.2256 -9.0893 -9.0893 -7.3390 -7.3390 -5.1205 -5.1205 -1.8982 -1.8982 -1.2298 -1.2298 -0.8478 -0.8478 -0.4653 -0.4653 0.3041 0.3041 0.6594 0.6594 0.8104 0.8104 1.1141 1.1141 1.3940 1.3940 1.6559 1.6559 1.9722 1.9722 2.2857 2.2857 2.4292 2.4292 4.2865 4.2865 4.8684 4.8684 5.7406 5.7406 6.0978 6.0978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2463 0.0139 ( 5946 PWs) bands (ev): -10.8879 -10.8879 -10.1035 -10.1035 -9.1632 -9.1632 -8.9697 -8.9697 -7.4453 -7.4453 -5.2606 -5.2606 -1.6149 -1.6149 -1.3774 -1.3774 -1.0017 -1.0017 -0.4216 -0.4216 0.2340 0.2340 0.7424 0.7424 1.0382 1.0382 1.2092 1.2092 1.4570 1.4570 1.6209 1.6209 1.8490 1.8490 2.3380 2.3380 2.5930 2.5930 4.3244 4.3244 4.6573 4.6573 5.5772 5.5772 5.9392 5.9392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2463 0.2234 ( 5938 PWs) bands (ev): -10.8355 -10.8355 -10.0893 -10.0893 -9.2619 -9.2619 -9.0956 -9.0956 -7.2687 -7.2687 -5.1659 -5.1659 -1.7292 -1.7292 -1.3143 -1.3143 -0.8785 -0.8785 -0.5834 -0.5834 0.1191 0.1191 0.6755 0.6755 0.9683 0.9683 1.2104 1.2104 1.3780 1.3780 1.7921 1.7921 1.8812 1.8812 2.3103 2.3103 2.5323 2.5323 4.4524 4.4524 4.5683 4.5683 5.5644 5.5644 6.0583 6.0583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2463-0.1956 ( 5941 PWs) bands (ev): -10.8468 -10.8468 -10.0450 -10.0450 -9.2692 -9.2692 -9.1306 -9.1306 -7.2860 -7.2860 -5.1340 -5.1340 -1.6734 -1.6734 -1.2574 -1.2574 -0.8472 -0.8472 -0.6062 -0.6062 0.4580 0.4580 0.5629 0.5629 0.8271 0.8271 1.1505 1.1505 1.3145 1.3145 1.6445 1.6445 1.7704 1.7704 2.1482 2.1482 2.3679 2.3679 4.5097 4.5097 4.7829 4.7829 5.8286 5.8287 6.1593 6.1594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0576-0.0406 ( 5922 PWs) bands (ev): -10.8490 -10.8490 -9.9753 -9.9753 -9.0983 -9.0983 -8.9244 -8.9244 -7.4768 -7.4768 -5.3604 -5.3604 -1.7518 -1.7518 -1.4819 -1.4819 -1.2773 -1.2773 -0.8264 -0.8264 -0.1212 -0.1212 0.5581 0.5581 0.8342 0.8342 1.0948 1.0948 1.2714 1.2714 1.4518 1.4518 2.1539 2.1539 2.2420 2.2420 2.7093 2.7093 4.4946 4.4946 5.1459 5.1459 5.5874 5.5875 5.9336 5.9337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0576 0.1689 ( 5922 PWs) bands (ev): -10.7894 -10.7894 -10.0093 -10.0093 -9.1731 -9.1731 -9.0078 -9.0078 -7.3100 -7.3100 -5.3343 -5.3343 -1.8193 -1.8193 -1.4719 -1.4719 -1.2136 -1.2136 -0.9399 -0.9399 0.0563 0.0563 0.4816 0.4816 0.7254 0.7254 1.1100 1.1100 1.2558 1.2558 1.6891 1.6891 1.9891 1.9891 2.2009 2.2009 2.7174 2.7174 4.3810 4.3810 4.7670 4.7670 5.6172 5.6172 6.1630 6.1630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0576-0.2501 ( 5921 PWs) bands (ev): -10.7871 -10.7871 -10.0049 -10.0049 -9.1614 -9.1614 -9.0392 -9.0392 -7.2934 -7.2934 -5.3425 -5.3425 -1.8081 -1.8081 -1.4691 -1.4691 -1.1921 -1.1921 -0.8968 -0.8968 0.1303 0.1303 0.4782 0.4782 0.7695 0.7695 1.0611 1.0611 1.2607 1.2607 1.5570 1.5570 1.9114 1.9114 2.0875 2.0875 2.5890 2.5890 4.4391 4.4391 5.0374 5.0375 5.5926 5.5926 6.3414 6.3417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1599-0.0749 ( 5936 PWs) bands (ev): -10.8331 -10.8331 -10.0051 -10.0051 -9.0356 -9.0356 -8.9593 -8.9593 -7.5192 -7.5192 -5.3323 -5.3323 -1.8504 -1.8504 -1.5044 -1.5044 -1.3722 -1.3722 -0.6735 -0.6735 -0.0655 -0.0655 0.4542 0.4542 0.9014 0.9014 1.3417 1.3417 1.3785 1.3785 1.6821 1.6821 1.8382 1.8382 2.3475 2.3475 2.7634 2.7634 4.1779 4.1779 5.2257 5.2257 5.3966 5.3966 5.7719 5.7719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1599 0.1346 ( 5925 PWs) bands (ev): -10.7983 -10.7983 -9.9770 -9.9770 -9.1284 -9.1284 -9.0470 -9.0470 -7.4178 -7.4178 -5.2553 -5.2553 -1.9150 -1.9150 -1.3509 -1.3509 -1.2845 -1.2845 -0.6518 -0.6518 -0.0911 -0.0911 0.4133 0.4133 0.7649 0.7649 1.1513 1.1513 1.2978 1.2978 1.6581 1.6581 1.8938 1.8938 2.2481 2.2481 2.7382 2.7382 4.0400 4.0400 5.0028 5.0028 5.7521 5.7521 6.0990 6.0990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1599-0.2844 ( 5930 PWs) bands (ev): -10.7800 -10.7800 -10.0136 -10.0136 -9.1132 -9.1132 -9.0610 -9.0610 -7.3748 -7.3748 -5.2866 -5.2866 -1.9573 -1.9573 -1.4334 -1.4334 -1.1947 -1.1947 -0.6173 -0.6173 -0.0161 -0.0161 0.5788 0.5788 0.7742 0.7742 1.1001 1.1001 1.1838 1.1838 1.5489 1.5489 1.9288 1.9288 2.1336 2.1336 2.7185 2.7185 4.0946 4.0946 5.2165 5.2165 5.5912 5.5912 6.1351 6.1351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2752-0.0064 ( 5923 PWs) bands (ev): -10.8154 -10.8154 -10.0245 -10.0245 -9.0878 -9.0878 -8.9347 -8.9347 -7.4709 -7.4709 -5.3588 -5.3588 -1.8460 -1.8460 -1.4707 -1.4707 -1.3218 -1.3218 -0.6715 -0.6715 -0.0872 -0.0872 0.5662 0.5662 0.8932 0.8932 1.1914 1.1914 1.4089 1.4089 1.5276 1.5276 1.7612 1.7612 2.3496 2.3496 2.8301 2.8301 4.3649 4.3649 5.0556 5.0556 5.4864 5.4864 5.7950 5.7950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2752 0.2031 ( 5907 PWs) bands (ev): -10.7687 -10.7687 -10.0196 -10.0196 -9.1530 -9.1530 -9.0531 -9.0531 -7.3254 -7.3254 -5.3131 -5.3131 -1.8626 -1.8626 -1.5209 -1.5209 -1.1563 -1.1563 -0.7013 -0.7013 -0.1251 -0.1251 0.6332 0.6332 0.8237 0.8237 1.1195 1.1195 1.2679 1.2679 1.6049 1.6049 1.8044 1.8044 2.1577 2.1577 2.8411 2.8411 4.1781 4.1781 4.9361 4.9361 5.5346 5.5346 6.0942 6.0943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2752-0.2159 ( 5928 PWs) bands (ev): -10.7790 -10.7790 -9.9860 -9.9860 -9.1797 -9.1797 -9.0466 -9.0466 -7.3582 -7.3582 -5.2831 -5.2831 -1.8337 -1.8337 -1.3334 -1.3334 -1.2322 -1.2322 -0.7186 -0.7186 0.0874 0.0874 0.4121 0.4121 0.7020 0.7020 1.0307 1.0307 1.2462 1.2462 1.5401 1.5401 1.8013 1.8013 2.1893 2.1893 2.6538 2.6538 4.2808 4.2808 4.9436 4.9436 5.7673 5.7673 6.1973 6.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6486 ev ! total energy = -161.63607362 Ry Harris-Foulkes estimate = -161.63607362 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -7.50315352 Ry hartree contribution = 18.49767995 Ry xc contribution = -71.55375658 Ry ewald contribution = -101.07684346 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PI2.save init_run : 1.11s CPU 1.22s WALL ( 1 calls) electrons : 33.36s CPU 33.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.87s CPU 0.91s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.64s CPU 28.08s WALL ( 10 calls) sum_band : 4.96s CPU 5.03s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.76s CPU 0.77s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 483 calls) cegterg : 26.47s CPU 26.83s WALL ( 230 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.41s WALL ( 230 calls) addusdens : 0.28s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 17.34s CPU 17.64s WALL ( 836 calls) s_psi : 0.96s CPU 1.02s WALL ( 836 calls) g_psi : 0.00s CPU 0.02s WALL ( 583 calls) cdiaghg : 7.10s CPU 6.99s WALL ( 790 calls) cegterg:over : 0.82s CPU 0.79s WALL ( 583 calls) cegterg:upda : 0.42s CPU 0.47s WALL ( 583 calls) cegterg:last : 0.18s CPU 0.20s WALL ( 230 calls) cdiaghg:chol : 0.31s CPU 0.28s WALL ( 790 calls) cdiaghg:inve : 0.05s CPU 0.07s WALL ( 790 calls) cdiaghg:para : 0.38s CPU 0.43s WALL ( 1580 calls) Called by h_psi: h_psi:vloc : 14.89s CPU 15.31s WALL ( 836 calls) h_psi:vnl : 2.43s CPU 2.31s WALL ( 836 calls) add_vuspsi : 1.31s CPU 1.21s WALL ( 836 calls) General routines calbec : 1.52s CPU 1.45s WALL ( 1066 calls) fft : 0.06s CPU 0.08s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 17.26s CPU 17.73s WALL ( 135436 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 13.14s CPU 13.44s WALL ( 135820 calls) PWSCF : 38.30s CPU 40.06s WALL This run was terminated on: 1:10:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=