Program PWSCF v.5.1.1 starts on 31Jul2015 at 7:20: 6 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 38 10 1496 1388 198 Max 41 39 11 1501 1404 205 Sum 1945 1843 511 71875 66985 9695 bravais-lattice index = 14 lattice parameter (alat) = 13.4794 a.u. unit-cell volume = 2204.5714 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.479415 celldm(2)= 1.000000 celldm(3)= 1.039394 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 1.039394 ) 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 0.962099 ) PseudoPot. # 1 for I read from file: /home/autes/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: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 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 I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5196972 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5196972 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5196972 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3206996), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3206996), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3206996), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3206996), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 71875 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 66985 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 350, 62) NL pseudopotentials 0.62 Mb ( 175, 232) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1501) G-vector shells 0.01 Mb ( 742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 350, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.44 Mb ( 232, 2, 62) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 51.99921, renormalised to 52.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 52.9 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 66.5 secs total energy = -228.43742814 Ry Harris-Foulkes estimate = -228.45360693 Ry estimated scf accuracy < 0.07503486 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 70.7 secs total energy = -228.43471303 Ry Harris-Foulkes estimate = -228.44058291 Ry estimated scf accuracy < 0.02691496 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 74.6 secs total energy = -228.43537976 Ry Harris-Foulkes estimate = -228.43586827 Ry estimated scf accuracy < 0.00379525 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-06, avg # of iterations = 5.5 total cpu time spent up to now is 79.9 secs total energy = -228.43575455 Ry Harris-Foulkes estimate = -228.43588916 Ry estimated scf accuracy < 0.00037874 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 3.8 total cpu time spent up to now is 85.9 secs total energy = -228.43585491 Ry Harris-Foulkes estimate = -228.43586769 Ry estimated scf accuracy < 0.00004820 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 90.4 secs total energy = -228.43586076 Ry Harris-Foulkes estimate = -228.43586197 Ry estimated scf accuracy < 0.00000618 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 95.0 secs total energy = -228.43586166 Ry Harris-Foulkes estimate = -228.43586175 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 2.8 total cpu time spent up to now is 100.3 secs total energy = -228.43586175 Ry Harris-Foulkes estimate = -228.43586175 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 105.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8361 PWs) bands (ev): -11.1864 -11.1864 -10.8693 -10.8693 -9.4529 -9.4529 -9.4523 -9.4523 -9.4315 -9.4315 -9.4313 -9.4313 -6.6538 -6.6538 -6.1951 -6.1951 -1.9161 -1.9161 -1.8152 -1.8152 -1.6844 -1.6844 -1.5679 -1.5679 -1.1115 -1.1115 -0.6975 -0.6975 0.5494 0.5494 0.5958 0.5958 0.6148 0.6148 0.8020 0.8020 0.8878 0.8878 0.9002 0.9002 1.3946 1.3946 1.4813 1.4813 2.0799 2.0799 2.1999 2.1999 2.2930 2.2930 2.2935 2.2935 4.4627 4.4627 5.2282 5.2282 5.2876 5.2876 5.3714 5.3714 5.4615 5.4615 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 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 0.3207 ( 8343 PWs) bands (ev): -11.1129 -11.1123 -10.9548 -10.9542 -9.4657 -9.4655 -9.4552 -9.4551 -9.4278 -9.4273 -9.4168 -9.4167 -6.5388 -6.5326 -6.3108 -6.3030 -2.1985 -2.1538 -1.9874 -1.9333 -1.6129 -1.5567 -1.3286 -1.2687 -1.0232 -0.9279 -0.8629 -0.7012 0.3305 0.3996 0.4467 0.5539 0.5868 0.8060 0.8763 0.9483 1.0437 1.0713 1.1383 1.1418 1.3056 1.3987 1.6155 1.6801 2.0429 2.1201 2.1288 2.1788 2.1801 2.2108 2.2152 2.3422 4.6064 4.6360 4.6596 4.7398 4.7401 4.7534 5.0989 5.1495 5.5788 5.6831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8367 PWs) bands (ev): -11.1174 -11.1169 -10.8719 -10.8712 -9.5613 -9.5608 -9.5145 -9.5142 -9.4612 -9.4609 -9.4081 -9.4081 -6.5193 -6.5171 -6.1695 -6.1619 -1.9577 -1.9505 -1.8776 -1.8566 -1.6607 -1.5967 -1.5650 -1.4716 -0.9754 -0.8325 -0.7680 -0.6995 0.2797 0.4074 0.5105 0.5631 0.6255 0.6596 0.7716 0.8382 0.9118 1.0769 1.0995 1.1534 1.3418 1.4312 1.4713 1.5246 1.7644 1.7957 1.8667 2.0704 2.0893 2.2620 2.3489 2.3935 4.5726 4.6171 4.7895 4.8315 5.1146 5.1481 5.2930 5.3703 5.5745 5.6594 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 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 0.3207 ( 8371 PWs) bands (ev): -11.0576 -11.0569 -10.9346 -10.9339 -9.5445 -9.5439 -9.4955 -9.4951 -9.4831 -9.4826 -9.4309 -9.4307 -6.4288 -6.4238 -6.2545 -6.2472 -2.1085 -2.0828 -1.8832 -1.8492 -1.6353 -1.6079 -1.3878 -1.3395 -0.9240 -0.8672 -0.7786 -0.7183 0.2946 0.3866 0.4336 0.5552 0.6492 0.6815 0.8231 0.8798 0.9867 1.1192 1.1566 1.2016 1.3357 1.3799 1.5140 1.6861 1.7861 1.9256 1.9478 2.0354 2.1100 2.1326 2.2233 2.2593 4.5409 4.5825 4.6966 4.7446 4.9263 4.9601 5.2532 5.3040 5.6340 5.7161 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 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 0.0000 ( 8400 PWs) bands (ev): -11.0110 -11.0110 -10.9077 -10.9077 -9.6462 -9.6462 -9.5530 -9.5530 -9.5134 -9.5134 -9.4081 -9.4081 -6.3458 -6.3458 -6.1736 -6.1736 -1.9914 -1.9914 -1.8633 -1.8633 -1.6387 -1.6387 -1.4873 -1.4873 -0.7157 -0.7157 -0.5915 -0.5915 0.2118 0.2118 0.3322 0.3322 0.5739 0.5739 0.7859 0.7859 0.8309 0.8309 1.2459 1.2459 1.3307 1.3307 1.6316 1.6316 1.8369 1.8369 2.0330 2.0330 2.1231 2.1231 2.3482 2.3482 4.3385 4.3385 4.6290 4.6290 5.1138 5.1138 5.2619 5.2619 5.6726 5.6726 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 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 0.3207 ( 8358 PWs) bands (ev): -10.9812 -10.9809 -10.9289 -10.9287 -9.6242 -9.6242 -9.5586 -9.5585 -9.5162 -9.5160 -9.4450 -9.4449 -6.2995 -6.2977 -6.2128 -6.2111 -1.9663 -1.9308 -1.8906 -1.7501 -1.6877 -1.5715 -1.5543 -1.4379 -0.7769 -0.7638 -0.7128 -0.6678 0.1982 0.3140 0.3253 0.5096 0.5863 0.7023 0.7542 0.8314 0.9297 0.9682 1.1052 1.1248 1.3673 1.4259 1.5383 1.6485 1.8049 1.8459 1.8600 2.0032 2.0960 2.1518 2.1977 2.2150 4.5504 4.5607 4.5883 4.6077 5.0836 5.1386 5.2940 5.3899 5.7156 5.7910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8393 PWs) bands (ev): -11.0156 -11.0152 -10.9029 -10.9023 -9.6593 -9.6590 -9.5410 -9.5409 -9.4718 -9.4717 -9.4510 -9.4508 -6.3425 -6.3380 -6.1795 -6.1715 -2.0079 -1.9901 -1.8571 -1.8243 -1.7010 -1.5635 -1.5349 -1.4664 -0.7804 -0.7527 -0.6368 -0.5498 0.1689 0.2270 0.2595 0.4191 0.4846 0.5664 0.7871 0.8094 0.8922 1.0296 1.1508 1.2341 1.3766 1.4646 1.5647 1.6596 1.6873 1.9303 2.0020 2.0472 2.1121 2.2180 2.3277 2.3944 4.3711 4.4105 4.4530 4.4739 4.8183 4.8546 5.4813 5.5140 5.7981 5.8588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3207 ( 8397 PWs) bands (ev): -10.9837 -10.9833 -10.9269 -10.9264 -9.6163 -9.6160 -9.5492 -9.5492 -9.4972 -9.4966 -9.4834 -9.4830 -6.2958 -6.2930 -6.2135 -6.2086 -1.9863 -1.9551 -1.8167 -1.7476 -1.6930 -1.6599 -1.5199 -1.4623 -0.8119 -0.7696 -0.7008 -0.6175 0.2136 0.2858 0.3627 0.4483 0.5170 0.6351 0.7679 0.8436 1.0052 1.0492 1.1401 1.2302 1.2710 1.4668 1.5904 1.6696 1.7578 1.7998 1.9449 1.9908 2.0445 2.0849 2.2384 2.2760 4.4170 4.4664 4.6008 4.6668 5.0091 5.0545 5.4721 5.5324 5.6598 5.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7485 ev ! total energy = -228.43586176 Ry Harris-Foulkes estimate = -228.43586176 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.24020865 Ry hartree contribution = 24.57408088 Ry xc contribution = -103.11941815 Ry ewald contribution = -140.65031584 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PI3.save init_run : 4.77s CPU 23.30s WALL ( 1 calls) electrons : 49.64s CPU 52.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 2.38s WALL ( 1 calls) potinit : 0.31s CPU 2.48s WALL ( 1 calls) Called by electrons: c_bands : 37.90s CPU 38.59s WALL ( 10 calls) sum_band : 7.12s CPU 8.04s WALL ( 10 calls) v_of_rho : 0.19s CPU 1.44s WALL ( 10 calls) v_h : 0.03s CPU 0.06s WALL ( 10 calls) v_xc : 0.15s CPU 0.71s WALL ( 10 calls) newd : 3.97s CPU 4.44s WALL ( 10 calls) mix_rho : 0.74s CPU 1.55s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 168 calls) cegterg : 35.55s CPU 35.86s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.63s WALL ( 80 calls) addusdens : 1.04s CPU 1.10s WALL ( 10 calls) Called by *egterg: h_psi : 23.04s CPU 23.73s WALL ( 288 calls) s_psi : 2.82s CPU 3.00s WALL ( 288 calls) g_psi : 0.04s CPU 0.04s WALL ( 200 calls) cdiaghg : 5.28s CPU 5.35s WALL ( 272 calls) cegterg:over : 2.41s CPU 2.35s WALL ( 200 calls) cegterg:upda : 0.59s CPU 0.65s WALL ( 200 calls) cegterg:last : 0.30s CPU 0.33s WALL ( 80 calls) Called by h_psi: h_psi:vloc : 17.60s CPU 17.69s WALL ( 288 calls) h_psi:vnl : 5.40s CPU 5.98s WALL ( 288 calls) add_vuspsi : 2.21s CPU 2.33s WALL ( 288 calls) General routines calbec : 4.41s CPU 4.71s WALL ( 368 calls) fft : 0.90s CPU 2.66s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 20.20s CPU 20.15s WALL ( 62656 calls) interpolate : 0.13s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 12.00s CPU 11.89s WALL ( 63040 calls) PWSCF : 0m59.87s CPU 1m51.76s WALL This run was terminated on: 7:21:55 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=