Program PWSCF v.5.2.1 (svn rev. 11829M) starts on 5Nov2015 at 21:50: 7 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 Serial version Reading input from boh.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS='BFGS' ignored Warning: card WMASS=0.0001 ignored Warning: card PRESS=0 ignored Warning: card CELL_FACTOR=1.2 ignored Warning: card / ignored 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 4445 4445 1209 223135 223135 31919 bravais-lattice index = 0 lattice parameter (alat) = 16.7203 a.u. unit-cell volume = 4674.4654 (a.u.)^3 number of atoms/cell = 36 number of atomic types = 2 number of electrons = 192.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 3.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 5000 celldm(1)= 16.720297 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-n-nc.UPF MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 PseudoPot. # 2 for O read from file: ./O.pbe-nc.UPF MD5 check sum: e66aefdc7577bde42ea171941faead64 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10600 Using radial grid of 1095 points, 1 beta functions with: l(1) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) O 6.00 15.99940 O( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.2526182 0.6105899 0.9900355 ) 2 O tau( 2) = ( 0.7592299 0.1039783 0.4834238 ) 3 O tau( 3) = ( 0.9685617 0.6105899 0.9900355 ) 4 O tau( 4) = ( 0.4619501 0.1039783 0.4834238 ) 5 O tau( 5) = ( 0.9685617 0.6105899 0.2740920 ) 6 O tau( 6) = ( 0.4619501 0.1039783 0.7807037 ) 7 O tau( 7) = ( 0.2526182 0.6105899 0.2740920 ) 8 O tau( 8) = ( 0.7592299 0.1039783 0.7807037 ) 9 O tau( 9) = ( 0.9685617 0.2526182 0.6320637 ) 10 O tau( 10) = ( 0.4619501 0.7592299 1.1386754 ) 11 O tau( 11) = ( 0.9685617 0.9685617 0.6320637 ) 12 O tau( 12) = ( 0.4619501 0.4619501 0.1254521 ) 13 O tau( 13) = ( 0.2526182 0.9685617 0.6320637 ) 14 O tau( 14) = ( 0.7592299 0.4619501 0.1254521 ) 15 O tau( 15) = ( 0.2526182 0.2526182 0.6320637 ) 16 O tau( 16) = ( 0.7592299 0.7592299 0.1254521 ) 17 O tau( 17) = ( 0.6105899 0.9685617 0.2740920 ) 18 O tau( 18) = ( 0.1039783 0.4619501 0.7807037 ) 19 O tau( 19) = ( 0.6105899 0.9685617 0.9900355 ) 20 O tau( 20) = ( 0.1039783 0.4619501 0.4834238 ) 21 O tau( 21) = ( 0.6105899 0.2526182 0.9900355 ) 22 O tau( 22) = ( 0.1039783 0.7592299 0.4834238 ) 23 O tau( 23) = ( 0.6105899 0.2526182 0.2740920 ) 24 O tau( 24) = ( 0.1039783 0.7592299 0.7807037 ) 25 Si tau( 25) = ( 0.3572841 0.6105899 1.1386754 ) 26 Si tau( 26) = ( 0.8638958 0.1039783 0.6320637 ) 27 Si tau( 27) = ( 0.8638958 0.6105899 0.1254521 ) 28 Si tau( 28) = ( 0.3572841 0.1039783 0.6320637 ) 29 Si tau( 29) = ( 0.1039783 0.3572841 0.6320637 ) 30 Si tau( 30) = ( 0.6105899 0.8638958 1.1386754 ) 31 Si tau( 31) = ( 0.1039783 0.8638958 0.6320637 ) 32 Si tau( 32) = ( 0.6105899 0.3572841 0.1254521 ) 33 Si tau( 33) = ( 0.6105899 0.1039783 0.3787579 ) 34 Si tau( 34) = ( 0.1039783 0.6105899 0.8853696 ) 35 Si tau( 35) = ( 0.6105899 0.1039783 0.8853696 ) 36 Si tau( 36) = ( 0.1039783 0.6105899 0.3787579 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 O tau( 1) = ( 0.2526182 0.6105899 0.9900355 ) 2 O tau( 2) = ( 0.7592299 0.1039783 0.4834238 ) 3 O tau( 3) = ( 0.9685617 0.6105899 0.9900355 ) 4 O tau( 4) = ( 0.4619501 0.1039783 0.4834238 ) 5 O tau( 5) = ( 0.9685617 0.6105899 0.2740920 ) 6 O tau( 6) = ( 0.4619501 0.1039783 0.7807037 ) 7 O tau( 7) = ( 0.2526182 0.6105899 0.2740920 ) 8 O tau( 8) = ( 0.7592299 0.1039783 0.7807037 ) 9 O tau( 9) = ( 0.9685617 0.2526182 0.6320637 ) 10 O tau( 10) = ( 0.4619501 0.7592299 1.1386754 ) 11 O tau( 11) = ( 0.9685617 0.9685617 0.6320637 ) 12 O tau( 12) = ( 0.4619501 0.4619501 0.1254521 ) 13 O tau( 13) = ( 0.2526182 0.9685617 0.6320637 ) 14 O tau( 14) = ( 0.7592299 0.4619501 0.1254521 ) 15 O tau( 15) = ( 0.2526182 0.2526182 0.6320637 ) 16 O tau( 16) = ( 0.7592299 0.7592299 0.1254521 ) 17 O tau( 17) = ( 0.6105899 0.9685617 0.2740920 ) 18 O tau( 18) = ( 0.1039783 0.4619501 0.7807037 ) 19 O tau( 19) = ( 0.6105899 0.9685617 0.9900355 ) 20 O tau( 20) = ( 0.1039783 0.4619501 0.4834238 ) 21 O tau( 21) = ( 0.6105899 0.2526182 0.9900355 ) 22 O tau( 22) = ( 0.1039783 0.7592299 0.4834238 ) 23 O tau( 23) = ( 0.6105899 0.2526182 0.2740920 ) 24 O tau( 24) = ( 0.1039783 0.7592299 0.7807037 ) 25 Si tau( 25) = ( 0.3572841 0.6105899 1.1386754 ) 26 Si tau( 26) = ( 0.8638958 0.1039783 0.6320637 ) 27 Si tau( 27) = ( 0.8638958 0.6105899 0.1254521 ) 28 Si tau( 28) = ( 0.3572841 0.1039783 0.6320637 ) 29 Si tau( 29) = ( 0.1039783 0.3572841 0.6320637 ) 30 Si tau( 30) = ( 0.6105899 0.8638958 1.1386754 ) 31 Si tau( 31) = ( 0.1039783 0.8638958 0.6320637 ) 32 Si tau( 32) = ( 0.6105899 0.3572841 0.1254521 ) 33 Si tau( 33) = ( 0.6105899 0.1039783 0.3787579 ) 34 Si tau( 34) = ( 0.1039783 0.6105899 0.8853696 ) 35 Si tau( 35) = ( 0.6105899 0.1039783 0.8853696 ) 36 Si tau( 36) = ( 0.1039783 0.6105899 0.3787579 ) number of k points= 8 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 7) = ( -0.5000000 0.0000000 0.5000000), wk = 0.2500000 k( 8) = ( -0.5000000 0.5000000 0.0000000), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 7) = ( -0.5000000 0.0000000 0.5000000), wk = 0.2500000 k( 8) = ( -0.5000000 0.5000000 0.0000000), wk = 0.2500000 Dense grid: 223135 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 41.04 Mb ( 28017, 96) NL pseudopotentials 56.43 Mb ( 28017, 132) Each V/rho on FFT grid 6.44 Mb ( 421875) Each G-vector array 1.70 Mb ( 223135) G-vector shells 0.01 Mb ( 1183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 164.16 Mb ( 28017, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.19 Mb ( 132, 96) Arrays for rho mixing 51.50 Mb ( 421875, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.001063 starting charge 191.99332, renormalised to 192.00000 negative rho (up, down): 1.063E-03 0.000E+00 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 48.9 secs per-process dynamical memory: 552.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.369E-04 0.000E+00 total cpu time spent up to now is 170.3 secs total energy = -856.36515685 Ry Harris-Foulkes estimate = -859.47897436 Ry estimated scf accuracy < 5.28477213 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 2.0 negative rho (up, down): 6.865E-05 0.000E+00 total cpu time spent up to now is 291.7 secs total energy = -857.59809994 Ry Harris-Foulkes estimate = -858.91446000 Ry estimated scf accuracy < 2.50671831 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 413.1 secs total energy = -858.14146268 Ry Harris-Foulkes estimate = -858.14517594 Ry estimated scf accuracy < 0.04222879 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 2.0 total cpu time spent up to now is 525.1 secs total energy = -858.14917569 Ry Harris-Foulkes estimate = -858.15191319 Ry estimated scf accuracy < 0.00607706 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 2.0 total cpu time spent up to now is 629.3 secs total energy = -858.14999004 Ry Harris-Foulkes estimate = -858.15012224 Ry estimated scf accuracy < 0.00041481 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 742.9 secs total energy = -858.15004708 Ry Harris-Foulkes estimate = -858.15005174 Ry estimated scf accuracy < 0.00004436 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.8 total cpu time spent up to now is 866.1 secs total energy = -858.15005727 Ry Harris-Foulkes estimate = -858.15006333 Ry estimated scf accuracy < 0.00001303 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 980.5 secs total energy = -858.15005990 Ry Harris-Foulkes estimate = -858.15005998 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1098.5 secs total energy = -858.15006000 Ry Harris-Foulkes estimate = -858.15006001 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap