Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:52 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 22 7 1212 1124 182 Max 25 23 8 1218 1147 191 Sum 865 819 253 43753 40873 6745 bravais-lattice index = 14 lattice parameter (alat) = 9.1757 a.u. unit-cell volume = 1342.2293 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 9.175686 celldm(2)= 1.000000 celldm(3)= 2.097348 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.560136 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.560136 0.828401 0.000000 ) a(3) = ( 0.000000 0.000000 2.097348 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.676165 -0.000000 ) b(2) = ( 0.000000 1.207145 -0.000000 ) b(3) = ( 0.000000 0.000000 0.476793 ) 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 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2199321 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4142004 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0486742 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2199321 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4142004 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0486742 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1589308), wk = 0.0266667 k( 3) = ( 0.0000000 0.2414290 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2414290 0.1589308), wk = 0.0533333 k( 5) = ( 0.0000000 0.4828581 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4828581 0.1589308), wk = 0.0533333 k( 7) = ( 0.2000000 0.1352331 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.1352331 0.1589308), wk = 0.0533333 k( 9) = ( 0.2000000 0.3766621 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.3766621 0.1589308), wk = 0.0533333 k( 11) = ( 0.2000000 0.6180911 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.6180911 0.1589308), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3476250 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3476250 0.1589308), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1061960 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1061960 0.1589308), wk = 0.0533333 k( 17) = ( 0.4000000 0.2704661 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.2704661 0.1589308), wk = 0.0533333 k( 19) = ( 0.4000000 0.5118951 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.5118951 0.1589308), wk = 0.0533333 k( 21) = ( 0.4000000 0.7533242 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.7533242 0.1589308), wk = 0.0533333 k( 23) = ( 0.4000000 -0.2123920 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.2123920 0.1589308), wk = 0.0533333 k( 25) = ( 0.4000000 0.0290371 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.0290371 0.1589308), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 43753 G-vectors FFT dimensions: ( 40, 40, 80) Smooth grid: 40873 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 298, 36) NL pseudopotentials 0.31 Mb ( 149, 136) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1218) G-vector shells 0.00 Mb ( 599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 298, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 27.99968, renormalised to 28.00000 Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 17.1 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 6.5 total cpu time spent up to now is 7.2 secs total energy = -133.54311546 Ry Harris-Foulkes estimate = -133.56725106 Ry estimated scf accuracy < 0.04959627 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 9.2 secs total energy = -133.54930135 Ry Harris-Foulkes estimate = -133.54969940 Ry estimated scf accuracy < 0.00147625 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-06, avg # of iterations = 7.4 total cpu time spent up to now is 12.5 secs total energy = -133.54958285 Ry Harris-Foulkes estimate = -133.54967378 Ry estimated scf accuracy < 0.00019919 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 2.1 total cpu time spent up to now is 14.6 secs total energy = -133.54963131 Ry Harris-Foulkes estimate = -133.54963923 Ry estimated scf accuracy < 0.00002353 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -133.54963613 Ry Harris-Foulkes estimate = -133.54963605 Ry estimated scf accuracy < 0.00000046 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5135 PWs) bands (ev): -11.6497 -11.6497 -11.1075 -11.1075 -9.9969 -9.9969 -8.9614 -8.9614 -2.9646 -2.9646 -1.3813 -1.3813 -0.5801 -0.5801 -0.4349 -0.4349 0.2549 0.2549 0.2935 0.2935 0.4795 0.4795 0.9495 0.9495 1.5199 1.5199 1.7533 1.7533 2.5214 2.5214 3.7936 3.7936 6.3126 6.3126 6.8301 6.8301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1589 ( 5097 PWs) bands (ev): -11.5528 -11.5528 -11.2997 -11.2997 -9.6943 -9.6943 -9.1961 -9.1961 -2.6327 -2.6327 -1.8919 -1.8919 -0.4344 -0.4344 -0.3575 -0.3575 0.1705 0.1705 0.2706 0.2706 0.6371 0.6371 0.9453 0.9453 1.4666 1.4666 1.6216 1.6216 2.8267 2.8267 3.4304 3.4304 6.5370 6.5371 6.8456 6.8456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2414-0.0000 ( 5104 PWs) bands (ev): -11.5450 -11.5450 -11.0937 -11.0937 -9.8971 -9.8971 -9.0632 -9.0632 -2.9199 -2.9199 -1.8541 -1.8541 -0.9098 -0.9098 -0.5895 -0.5895 -0.1630 -0.1630 0.1723 0.1723 0.5088 0.5088 1.0450 1.0450 1.3938 1.3938 1.5649 1.5649 2.8114 2.8114 3.6292 3.6292 6.9542 6.9542 7.5058 7.5058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2414 0.1589 ( 5088 PWs) bands (ev): -11.4601 -11.4601 -11.2451 -11.2451 -9.6579 -9.6579 -9.2524 -9.2524 -2.6802 -2.6802 -2.1538 -2.1538 -0.8831 -0.8831 -0.5547 -0.5547 -0.0143 -0.0143 0.1522 0.1522 0.4313 0.4313 0.8959 0.8959 1.3910 1.3910 1.5426 1.5426 3.0760 3.0760 3.5309 3.5309 7.0526 7.0526 7.3383 7.3384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4829-0.0000 ( 5093 PWs) bands (ev): -11.3089 -11.3089 -11.1276 -11.1276 -9.6430 -9.6430 -9.3282 -9.3282 -2.8747 -2.8747 -2.5871 -2.5871 -1.0177 -1.0177 -0.7704 -0.7704 -0.1948 -0.1948 -0.0477 -0.0477 0.1561 0.1561 0.5248 0.5248 1.0513 1.0513 1.1808 1.1808 3.5259 3.5259 3.7316 3.7316 7.1423 7.1423 7.1776 7.1776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4829 0.1589 ( 5101 PWs) bands (ev): -11.2684 -11.2684 -11.1784 -11.1784 -9.5604 -9.5604 -9.4038 -9.4038 -2.7128 -2.7128 -2.5132 -2.5132 -1.4385 -1.4385 -1.1505 -1.1505 -0.2000 -0.2000 -0.1426 -0.1426 0.5804 0.5804 0.7864 0.7864 1.2560 1.2560 1.5309 1.5309 3.0604 3.0604 3.4321 3.4321 7.3022 7.3022 7.3620 7.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1352-0.0000 ( 5104 PWs) bands (ev): -11.5450 -11.5450 -11.0937 -11.0937 -9.8971 -9.8971 -9.0632 -9.0632 -2.9199 -2.9199 -1.8541 -1.8541 -0.9098 -0.9098 -0.5895 -0.5895 -0.1630 -0.1630 0.1723 0.1723 0.5088 0.5088 1.0450 1.0450 1.3938 1.3938 1.5649 1.5649 2.8114 2.8114 3.6292 3.6292 6.9542 6.9542 7.5057 7.5058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1352 0.1589 ( 5088 PWs) bands (ev): -11.4601 -11.4601 -11.2451 -11.2451 -9.6579 -9.6579 -9.2524 -9.2524 -2.6802 -2.6802 -2.1538 -2.1538 -0.8831 -0.8831 -0.5547 -0.5547 -0.0143 -0.0143 0.1522 0.1522 0.4313 0.4313 0.8959 0.8959 1.3910 1.3910 1.5426 1.5426 3.0760 3.0760 3.5309 3.5309 7.0526 7.0526 7.3383 7.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3767-0.0000 ( 5088 PWs) bands (ev): -11.3249 -11.3249 -11.1300 -11.1300 -9.6611 -9.6611 -9.3215 -9.3215 -2.8867 -2.8867 -2.5561 -2.5561 -0.9989 -0.9989 -0.6655 -0.6655 -0.1282 -0.1282 -0.0697 -0.0697 0.1917 0.1917 0.5687 0.5687 1.0811 1.0811 1.2270 1.2270 3.5160 3.5160 3.7466 3.7466 7.6861 7.6861 7.7962 7.7962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3767 0.1589 ( 5092 PWs) bands (ev): -11.2818 -11.2818 -11.1852 -11.1852 -9.5716 -9.5716 -9.4027 -9.4027 -2.7206 -2.7206 -2.4992 -2.4992 -1.4004 -1.4004 -1.0788 -1.0788 -0.1565 -0.1565 -0.1024 -0.1024 0.6283 0.6283 0.8643 0.8643 1.2335 1.2335 1.5638 1.5638 3.0575 3.0575 3.4550 3.4550 7.8127 7.8128 8.0447 8.2065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6181-0.0000 ( 5112 PWs) bands (ev): -11.2828 -11.2828 -11.1239 -11.1239 -9.6131 -9.6131 -9.3386 -9.3386 -2.8410 -2.8410 -2.6184 -2.6184 -1.0093 -1.0093 -0.9139 -0.9139 -0.3369 -0.3369 -0.1616 -0.1616 0.1108 0.1108 0.4921 0.4921 0.7458 0.7458 1.2939 1.2939 3.5345 3.5345 3.7043 3.7043 7.6286 7.6286 7.7292 7.7292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6181 0.1589 ( 5103 PWs) bands (ev): -11.2468 -11.2468 -11.1678 -11.1678 -9.5418 -9.5418 -9.4051 -9.4051 -2.6886 -2.6886 -2.5261 -2.5261 -1.4317 -1.4317 -1.2031 -1.2031 -0.4845 -0.4845 -0.3263 -0.3263 0.5600 0.5600 0.7252 0.7252 1.2679 1.2679 1.4546 1.4546 3.0640 3.0640 3.3956 3.3956 7.6943 7.6943 8.0101 8.0102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3476 0.0000 ( 5103 PWs) bands (ev): -11.4994 -11.4994 -11.0649 -11.0649 -9.8529 -9.8529 -9.0549 -9.0549 -2.8746 -2.8746 -1.9050 -1.9050 -1.0600 -1.0600 -0.9561 -0.9561 -0.3342 -0.3342 -0.1172 -0.1172 0.2656 0.2656 0.7890 0.7890 1.2755 1.2755 1.4971 1.4971 2.8168 2.8168 3.5799 3.5799 7.9139 7.9139 7.9605 7.9605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3476 0.1589 ( 5110 PWs) bands (ev): -11.4169 -11.4169 -11.2092 -11.2092 -9.6248 -9.6248 -9.2361 -9.2361 -2.6516 -2.6516 -2.1652 -2.1652 -1.0589 -1.0589 -0.9339 -0.9339 -0.3425 -0.3425 -0.0712 -0.0712 0.3534 0.3534 0.7020 0.7020 1.2213 1.2213 1.4155 1.4155 3.0528 3.0528 3.4854 3.4854 7.9637 7.9637 8.1924 8.1925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1062-0.0000 ( 5086 PWs) bands (ev): -11.6180 -11.6180 -11.0844 -11.0844 -9.9665 -9.9665 -8.9509 -8.9509 -2.9300 -2.9300 -1.4096 -1.4096 -0.8186 -0.8186 -0.6852 -0.6852 0.0722 0.0722 0.1330 0.1330 0.3661 0.3661 0.7400 0.7400 1.4017 1.4017 1.6482 1.6482 2.5141 2.5141 3.7569 3.7569 7.2134 7.2134 7.3386 7.3386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1062 0.1589 ( 5107 PWs) bands (ev): -11.5222 -11.5222 -11.2726 -11.2726 -9.6701 -9.6701 -9.1809 -9.1809 -2.6095 -2.6095 -1.8969 -1.8969 -0.7389 -0.7389 -0.6172 -0.6172 -0.0247 -0.0247 0.1857 0.1857 0.5233 0.5233 0.8375 0.8375 1.2636 1.2636 1.4830 1.4830 2.8268 2.8268 3.4189 3.4189 7.5080 7.5080 7.5849 7.5849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2705-0.0000 ( 5093 PWs) bands (ev): -11.3089 -11.3089 -11.1276 -11.1276 -9.6430 -9.6430 -9.3282 -9.3282 -2.8747 -2.8747 -2.5871 -2.5871 -1.0177 -1.0177 -0.7704 -0.7704 -0.1948 -0.1948 -0.0477 -0.0477 0.1561 0.1561 0.5248 0.5248 1.0513 1.0513 1.1808 1.1808 3.5259 3.5259 3.7316 3.7316 7.1423 7.1423 7.1776 7.1776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2705 0.1589 ( 5101 PWs) bands (ev): -11.2684 -11.2684 -11.1784 -11.1784 -9.5604 -9.5604 -9.4038 -9.4038 -2.7128 -2.7128 -2.5132 -2.5132 -1.4385 -1.4385 -1.1505 -1.1505 -0.2000 -0.2000 -0.1426 -0.1426 0.5804 0.5804 0.7864 0.7864 1.2560 1.2560 1.5309 1.5309 3.0604 3.0604 3.4321 3.4321 7.3022 7.3022 7.3620 7.3620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5119-0.0000 ( 5112 PWs) bands (ev): -11.2828 -11.2828 -11.1239 -11.1239 -9.6131 -9.6131 -9.3386 -9.3386 -2.8410 -2.8410 -2.6184 -2.6184 -1.0093 -1.0093 -0.9139 -0.9139 -0.3369 -0.3369 -0.1616 -0.1616 0.1108 0.1108 0.4921 0.4921 0.7458 0.7458 1.2939 1.2939 3.5345 3.5345 3.7043 3.7043 7.6286 7.6286 7.7292 7.7292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5119 0.1589 ( 5103 PWs) bands (ev): -11.2468 -11.2468 -11.1678 -11.1678 -9.5418 -9.5418 -9.4051 -9.4051 -2.6886 -2.6886 -2.5261 -2.5261 -1.4317 -1.4317 -1.2031 -1.2031 -0.4845 -0.4845 -0.3263 -0.3263 0.5600 0.5600 0.7252 0.7252 1.2679 1.2679 1.4546 1.4546 3.0640 3.0640 3.3956 3.3956 7.6943 7.6943 8.0102 8.0102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7533-0.0000 ( 5124 PWs) bands (ev): -11.4707 -11.4707 -11.0469 -11.0469 -9.8250 -9.8250 -9.0497 -9.0497 -2.8421 -2.8421 -1.9292 -1.9292 -1.3128 -1.3128 -1.0130 -1.0130 -0.4061 -0.4061 -0.2763 -0.2763 0.0459 0.0459 0.6952 0.6952 1.2194 1.2194 1.4458 1.4458 2.8155 2.8155 3.5476 3.5476 7.8386 7.8386 7.9674 7.9675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7533 0.1589 ( 5121 PWs) bands (ev): -11.3896 -11.3896 -11.1867 -11.1867 -9.6039 -9.6039 -9.2258 -9.2258 -2.6295 -2.6295 -2.1682 -2.1682 -1.2383 -1.2383 -1.0907 -1.0907 -0.5452 -0.5452 -0.1684 -0.1684 0.3218 0.3218 0.5563 0.5563 1.1434 1.1434 1.3319 1.3319 3.0378 3.0378 3.4559 3.4559 8.1801 8.1801 8.2224 8.2224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2124-0.0000 ( 5130 PWs) bands (ev): -11.5655 -11.5655 -11.0463 -11.0463 -9.9163 -9.9163 -8.9338 -8.9338 -2.8703 -2.8703 -1.4566 -1.4566 -1.3761 -1.3761 -0.8892 -0.8892 -0.1698 -0.1698 -0.0791 -0.0791 0.1730 0.1730 0.4762 0.4762 1.2849 1.2849 1.5057 1.5057 2.4985 2.4985 3.6992 3.6992 7.1243 7.1243 7.5806 7.5806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2124 0.1589 ( 5121 PWs) bands (ev): -11.4716 -11.4716 -11.2279 -11.2279 -9.6302 -9.6302 -9.1562 -9.1562 -2.5686 -2.5686 -1.9028 -1.9028 -1.2690 -1.2690 -1.0124 -1.0124 -0.2046 -0.2046 0.0833 0.0833 0.4240 0.4240 0.5768 0.5768 1.0807 1.0807 1.2574 1.2574 2.8010 2.8010 3.3730 3.3730 7.5075 7.5075 7.9189 7.9189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0290-0.0000 ( 5103 PWs) bands (ev): -11.4994 -11.4994 -11.0649 -11.0649 -9.8529 -9.8529 -9.0549 -9.0549 -2.8746 -2.8746 -1.9050 -1.9050 -1.0600 -1.0600 -0.9561 -0.9561 -0.3342 -0.3342 -0.1172 -0.1172 0.2656 0.2656 0.7890 0.7890 1.2755 1.2755 1.4971 1.4971 2.8168 2.8168 3.5799 3.5799 7.9139 7.9139 7.9605 7.9605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0290 0.1589 ( 5110 PWs) bands (ev): -11.4169 -11.4169 -11.2092 -11.2092 -9.6248 -9.6248 -9.2361 -9.2361 -2.6516 -2.6516 -2.1652 -2.1652 -1.0589 -1.0589 -0.9339 -0.9339 -0.3425 -0.3425 -0.0712 -0.0712 0.3534 0.3534 0.7020 0.7020 1.2213 1.2213 1.4155 1.4155 3.0528 3.0528 3.4854 3.4854 7.9636 7.9637 8.1923 8.1925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0226 ev ! total energy = -133.54963624 Ry Harris-Foulkes estimate = -133.54963624 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.13606881 Ry hartree contribution = 13.75771956 Ry xc contribution = -62.91301654 Ry ewald contribution = -77.25827046 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file I.save init_run : 0.64s CPU 0.71s WALL ( 1 calls) electrons : 16.78s CPU 17.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.04s CPU 14.30s WALL ( 7 calls) sum_band : 2.39s CPU 2.43s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.34s CPU 0.35s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 390 calls) cegterg : 13.01s CPU 13.19s WALL ( 182 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.73s WALL ( 182 calls) addusdens : 0.12s CPU 0.12s WALL ( 7 calls) Called by *egterg: h_psi : 8.44s CPU 8.57s WALL ( 980 calls) s_psi : 0.53s CPU 0.51s WALL ( 980 calls) g_psi : 0.00s CPU 0.02s WALL ( 772 calls) cdiaghg : 3.40s CPU 3.46s WALL ( 928 calls) cegterg:over : 0.30s CPU 0.33s WALL ( 772 calls) cegterg:upda : 0.30s CPU 0.35s WALL ( 772 calls) cegterg:last : 0.10s CPU 0.10s WALL ( 182 calls) cdiaghg:chol : 0.18s CPU 0.20s WALL ( 928 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 928 calls) cdiaghg:para : 0.22s CPU 0.21s WALL ( 1856 calls) Called by h_psi: h_psi:vloc : 7.33s CPU 7.40s WALL ( 980 calls) h_psi:vnl : 1.08s CPU 1.14s WALL ( 980 calls) add_vuspsi : 0.60s CPU 0.59s WALL ( 980 calls) General routines calbec : 0.64s CPU 0.70s WALL ( 1162 calls) fft : 0.04s CPU 0.05s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 8.16s CPU 8.20s WALL ( 87508 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 2.99s CPU 2.87s WALL ( 87775 calls) PWSCF : 19.15s CPU 21.94s WALL This run was terminated on: 11:18:14 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=