Program PWSCF v.5.4.0 starts on 27May2016 at 11:58:52 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used 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 2347 2347 585 150387 150387 18767 Max 2348 2348 588 150396 150396 18776 Sum 9391 9391 2347 601571 601571 75089 Tot 4696 4696 1174 bravais-lattice index = 5 lattice parameter (alat) = 47.6702 a.u. unit-cell volume = 76599.6496 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 4 number of electrons = 282.00 number of Kohn-Sham states= 141 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-04 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 47.670231 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.288675 0.816497 ) a(2) = ( 0.000000 0.577350 0.816497 ) 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) = ( -1.000000 -0.577350 0.408248 ) PseudoPot. # 1 for Zn read from file: /home/utente/Scaricati/espresso-5.4.0/pseudo/Zn.pbe-d-hgh.UPF MD5 check sum: 2c4cf50446965f9dcd248dd8eab3483b Pseudo is Norm-conserving, Zval = 12.0 Generated in analytical, separable form Using radial grid of 1201 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 2 for C read from file: /home/utente/Scaricati/espresso-5.4.0/pseudo/C.pbe-hgh.UPF MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71 Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 3 for O read from file: /home/utente/Scaricati/espresso-5.4.0/pseudo/O.pbe-hgh.UPF MD5 check sum: 631417d4da25374a53828d646ac41374 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 PseudoPot. # 4 for H read from file: /home/utente/Scaricati/espresso-5.4.0/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential Zn 12.00 30.00000 Zn( 1.00) C 4.00 28.08600 C( 1.00) O 6.00 16.00000 O( 1.00) H 1.00 1.00000 H ( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) point group S_6 (-3) there are 6 classes the character table: E C3 C3^2 i S6^5 S6 A_g 1.00 1.00 1.00 1.00 1.00 1.00 E_g 1.00 -0.50 -0.50 1.00 -0.50 -0.50 E_g* 1.00 -0.50 -0.50 1.00 -0.50 -0.50 A_u 1.00 1.00 1.00 -1.00 -1.00 -1.00 E_u 1.00 -0.50 -0.50 -1.00 0.50 0.50 E_u* 1.00 -0.50 -0.50 -1.00 0.50 0.50 imaginary part A_g 0.00 0.00 0.00 0.00 0.00 0.00 E_g 0.00 0.87 -0.87 0.00 0.87 -0.87 E_g* 0.00 -0.87 0.87 0.00 -0.87 0.87 A_u 0.00 0.00 0.00 0.00 0.00 0.00 E_u 0.00 0.87 -0.87 0.00 -0.87 0.87 E_u* 0.00 -0.87 0.87 0.00 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity C3 2 120 deg rotation - cryst. axis [0,0,1] C3^2 3 120 deg rotation - cryst. axis [0,0,-1] i 4 inversion S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.0043183 0.3919272 0.7394320 ) 2 C tau( 2) = ( -0.3372597 -0.1997033 0.7394320 ) 3 C tau( 3) = ( 0.3415780 -0.1922238 0.7394320 ) 4 C tau( 4) = ( 0.0043183 -0.3919272 1.7100577 ) 5 C tau( 5) = ( 0.3372597 0.1997033 1.7100577 ) 6 C tau( 6) = ( -0.3415780 0.1922238 1.7100577 ) 7 C tau( 7) = ( -0.0477490 0.3613402 0.9212917 ) 8 C tau( 8) = ( -0.2890553 -0.2220220 0.9212917 ) 9 C tau( 9) = ( 0.3368043 -0.1393182 0.9212917 ) 10 C tau( 10) = ( 0.0477490 -0.3613402 1.5281980 ) 11 C tau( 11) = ( 0.2890553 0.2220220 1.5281980 ) 12 C tau( 12) = ( -0.3368043 0.1393182 1.5281980 ) 13 C tau( 13) = ( -0.0218008 0.3779831 1.1065930 ) 14 C tau( 14) = ( -0.3164426 -0.2078715 1.1065930 ) 15 C tau( 15) = ( 0.3382433 -0.1701115 1.1065930 ) 16 C tau( 16) = ( 0.0218008 -0.3779831 1.3428968 ) 17 C tau( 17) = ( 0.3164426 0.2078715 1.3428968 ) 18 C tau( 18) = ( -0.3382433 0.1701115 1.3428968 ) 19 C tau( 19) = ( 0.0102598 0.3999954 0.9437512 ) 20 C tau( 20) = ( -0.3515360 -0.1911124 0.9437512 ) 21 C tau( 21) = ( 0.3412762 -0.2088829 0.9437512 ) 22 C tau( 22) = ( -0.0102598 -0.3999954 1.5057386 ) 23 C tau( 23) = ( 0.3515360 0.1911124 1.5057386 ) 24 C tau( 24) = ( -0.3412762 0.2088829 1.5057386 ) 25 H tau( 25) = ( -0.4161467 0.1610448 1.6462330 ) 26 H tau( 26) = ( 0.0686044 -0.4409161 1.6462330 ) 27 H tau( 27) = ( 0.3475423 0.2798712 1.6462330 ) 28 H tau( 28) = ( 0.4161467 -0.1610448 0.8032567 ) 29 H tau( 29) = ( -0.0686044 0.4409161 0.8032567 ) 30 H tau( 30) = ( -0.3475423 -0.2798712 0.8032567 ) 31 Zn tau( 31) = ( 0.3372805 -0.2077604 1.2819072 ) 32 Zn tau( 32) = ( 0.0112855 0.3959736 1.2819072 ) 33 Zn tau( 33) = ( -0.3485660 -0.1882133 1.2819072 ) 34 Zn tau( 34) = ( -0.3372805 0.2077604 1.1675825 ) 35 Zn tau( 35) = ( -0.0112855 -0.3959736 1.1675825 ) 36 Zn tau( 36) = ( 0.3485660 0.1882133 1.1675825 ) 37 O tau( 37) = ( -0.4184255 0.1618162 1.4308563 ) 38 O tau( 38) = ( 0.0690758 -0.4432752 1.4308563 ) 39 O tau( 39) = ( 0.3493497 0.2814590 1.4308563 ) 40 O tau( 40) = ( 0.4184255 -0.1618162 1.0186334 ) 41 O tau( 41) = ( -0.0690758 0.4432752 1.0186334 ) 42 O tau( 42) = ( -0.3493497 -0.2814590 1.0186334 ) 43 O tau( 43) = ( -0.0560109 0.3573865 0.7165503 ) 44 O tau( 44) = ( -0.2815003 -0.2272001 0.7165503 ) 45 O tau( 45) = ( 0.3375112 -0.1301863 0.7165503 ) 46 O tau( 46) = ( 0.0560109 -0.3573865 1.7329394 ) 47 O tau( 47) = ( 0.2815003 0.2272001 1.7329394 ) 48 O tau( 48) = ( -0.3375112 0.1301863 1.7329394 ) 49 O tau( 49) = ( 0.0398528 0.4197213 1.1129904 ) 50 O tau( 50) = ( -0.3834157 -0.1753471 1.1129904 ) 51 O tau( 51) = ( 0.3435629 -0.2443742 1.1129904 ) 52 O tau( 52) = ( -0.0398528 -0.4197213 1.3364993 ) 53 O tau( 53) = ( 0.3834157 0.1753471 1.3364993 ) 54 O tau( 54) = ( -0.3435629 0.2443742 1.3364993 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0712743 0.7544304 0.0799109 ) 2 C tau( 2) = ( 0.0799109 0.0712743 0.7544304 ) 3 C tau( 3) = ( 0.7544304 0.0799109 0.0712743 ) 4 C tau( 4) = ( 0.9287257 0.2455696 0.9200891 ) 5 C tau( 5) = ( 0.9200891 0.9287257 0.2455696 ) 6 C tau( 6) = ( 0.2455696 0.9200891 0.9287257 ) 7 C tau( 7) = ( 0.1197469 0.7933555 0.2152449 ) 8 C tau( 8) = ( 0.2152449 0.1197469 0.7933555 ) 9 C tau( 9) = ( 0.7933555 0.2152449 0.1197469 ) 10 C tau( 10) = ( 0.8802531 0.2066445 0.7847551 ) 11 C tau( 11) = ( 0.7847551 0.8802531 0.2066445 ) 12 C tau( 12) = ( 0.2066445 0.7847551 0.8802531 ) 13 C tau( 13) = ( 0.2117353 0.8882219 0.2553368 ) 14 C tau( 14) = ( 0.2553368 0.2117353 0.8882219 ) 15 C tau( 15) = ( 0.8882219 0.2553368 0.2117353 ) 16 C tau( 16) = ( 0.7882647 0.1117781 0.7446632 ) 17 C tau( 17) = ( 0.7446632 0.7882647 0.1117781 ) 18 C tau( 18) = ( 0.1117781 0.7446632 0.7882647 ) 19 C tau( 19) = ( 0.1646072 0.8471596 0.1440876 ) 20 C tau( 20) = ( 0.1440876 0.1646072 0.8471596 ) 21 C tau( 21) = ( 0.8471596 0.1440876 0.1646072 ) 22 C tau( 22) = ( 0.8353928 0.1528404 0.8559124 ) 23 C tau( 23) = ( 0.8559124 0.8353928 0.1528404 ) 24 C tau( 24) = ( 0.1528404 0.8559124 0.8353928 ) 25 H tau( 25) = ( 0.1629458 0.8580304 0.9952393 ) 26 H tau( 26) = ( 0.9952393 0.1629458 0.8580304 ) 27 H tau( 27) = ( 0.8580304 0.9952393 0.1629458 ) 28 H tau( 28) = ( 0.8370542 0.1419696 0.0047607 ) 29 H tau( 29) = ( 0.0047607 0.8370542 0.1419696 ) 30 H tau( 30) = ( 0.1419696 0.0047607 0.8370542 ) 31 Zn tau( 31) = ( 0.9805674 0.2834354 0.3060064 ) 32 Zn tau( 32) = ( 0.3060064 0.9805674 0.2834354 ) 33 Zn tau( 33) = ( 0.2834354 0.3060064 0.9805674 ) 34 Zn tau( 34) = ( 0.0194326 0.7165646 0.6939936 ) 35 Zn tau( 35) = ( 0.6939936 0.0194326 0.7165646 ) 36 Zn tau( 36) = ( 0.7165646 0.6939936 0.0194326 ) 37 O tau( 37) = ( 0.0722946 0.7709939 0.9091455 ) 38 O tau( 38) = ( 0.9091455 0.0722946 0.7709939 ) 39 O tau( 39) = ( 0.7709939 0.9091455 0.0722946 ) 40 O tau( 40) = ( 0.9277054 0.2290061 0.0908545 ) 41 O tau( 41) = ( 0.0908545 0.9277054 0.2290061 ) 42 O tau( 42) = ( 0.2290061 0.0908545 0.9277054 ) 43 O tau( 43) = ( 0.0301823 0.7052048 0.1422042 ) 44 O tau( 44) = ( 0.1422042 0.0301823 0.7052048 ) 45 O tau( 45) = ( 0.7052048 0.1422042 0.0301823 ) 46 O tau( 46) = ( 0.9698177 0.2947952 0.8577958 ) 47 O tau( 47) = ( 0.8577958 0.9698177 0.2947952 ) 48 O tau( 48) = ( 0.2947952 0.8577958 0.9698177 ) 49 O tau( 49) = ( 0.2519030 0.9390289 0.1721974 ) 50 O tau( 50) = ( 0.1721974 0.2519030 0.9390289 ) 51 O tau( 51) = ( 0.9390289 0.1721974 0.2519030 ) 52 O tau( 52) = ( 0.7480970 0.0609711 0.8278026 ) 53 O tau( 53) = ( 0.8278026 0.7480970 0.0609711 ) 54 O tau( 54) = ( 0.0609711 0.8278026 0.7480970 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 300786 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 20.19 Mb ( 9385, 141) NL pseudopotentials 18.04 Mb ( 9385, 126) Each V/rho on FFT grid 6.59 Mb ( 432000) Each G-vector array 0.57 Mb ( 75198) G-vector shells 0.02 Mb ( 2297) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.15 Mb ( 141, 141) Each matrix 0.14 Mb ( 126, 141) Arrays for rho mixing 52.73 Mb ( 432000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -45.001382 starting charge 275.99880, renormalised to 282.00000 negative rho (up, down): 4.598E+01 0.000E+00 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 116.7 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 3.251E+00 0.000E+00 total cpu time spent up to now is 25.8 secs total energy = -992.07832911 Ry Harris-Foulkes estimate = -1496.07247643 Ry estimated scf accuracy < 582.90433024 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 18.8 negative rho (up, down): 2.250E+00 0.000E+00 total cpu time spent up to now is 94.1 secs total energy = -1082.64311691 Ry Harris-Foulkes estimate = -1530.12957222 Ry estimated scf accuracy < 986.22427113 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 11.9 negative rho (up, down): 1.600E+00 0.000E+00 total cpu time spent up to now is 138.9 secs total energy = -1199.61829646 Ry Harris-Foulkes estimate = -1443.12168689 Ry estimated scf accuracy < 920.54201098 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.9 negative rho (up, down): 1.326E+00 0.000E+00 total cpu time spent up to now is 161.6 secs total energy = -1209.95162516 Ry Harris-Foulkes estimate = -1258.78843935 Ry estimated scf accuracy < 288.08597428 Ry iteration # 5 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 6.2 negative rho (up, down): 1.081E+00 0.000E+00 total cpu time spent up to now is 184.8 secs total energy = -1236.61385141 Ry Harris-Foulkes estimate = -1264.69367815 Ry estimated scf accuracy < 121.09507783 Ry iteration # 6 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 6.3 negative rho (up, down): 8.366E-01 0.000E+00 total cpu time spent up to now is 208.8 secs total energy = -1264.26089668 Ry Harris-Foulkes estimate = -1288.44181290 Ry estimated scf accuracy < 203.06912907 Ry iteration # 7 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 6.391E-01 0.000E+00 total cpu time spent up to now is 225.5 secs total energy = -1261.37688720 Ry Harris-Foulkes estimate = -1280.26864491 Ry estimated scf accuracy < 229.32667831 Ry iteration # 8 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 4.157E-01 0.000E+00 total cpu time spent up to now is 238.8 secs total energy = -1249.92116243 Ry Harris-Foulkes estimate = -1269.69621352 Ry estimated scf accuracy < 225.99194408 Ry iteration # 9 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.5 negative rho (up, down): 1.542E-01 0.000E+00 total cpu time spent up to now is 251.6 secs total energy = -1238.25090472 Ry Harris-Foulkes estimate = -1256.68742714 Ry estimated scf accuracy < 170.64032257 Ry iteration # 10 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.492E-01 0.000E+00 total cpu time spent up to now is 270.3 secs total energy = -1251.45401372 Ry Harris-Foulkes estimate = -1264.97573517 Ry estimated scf accuracy < 101.16263447 Ry iteration # 11 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 1.837E-01 0.000E+00 total cpu time spent up to now is 283.7 secs total energy = -1252.80129330 Ry Harris-Foulkes estimate = -1261.36936359 Ry estimated scf accuracy < 51.88492823 Ry iteration # 12 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 1.286E-01 0.000E+00 total cpu time spent up to now is 297.6 secs total energy = -1254.99414966 Ry Harris-Foulkes estimate = -1264.58622664 Ry estimated scf accuracy < 61.37345847 Ry iteration # 13 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.7 negative rho (up, down): 3.867E-02 0.000E+00 total cpu time spent up to now is 311.0 secs total energy = -1258.11652639 Ry Harris-Foulkes estimate = -1262.60069026 Ry estimated scf accuracy < 51.84007444 Ry iteration # 14 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 3.393E-02 0.000E+00 total cpu time spent up to now is 326.3 secs total energy = -1259.84149274 Ry Harris-Foulkes estimate = -1270.71690731 Ry estimated scf accuracy < 93.66669514 Ry iteration # 15 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 4.927E-02 0.000E+00 total cpu time spent up to now is 337.6 secs total energy = -1258.02860243 Ry Harris-Foulkes estimate = -1261.75253327 Ry estimated scf accuracy < 73.91242768 Ry iteration # 16 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 5.185E-02 0.000E+00 total cpu time spent up to now is 349.5 secs total energy = -1257.99187464 Ry Harris-Foulkes estimate = -1261.90158159 Ry estimated scf accuracy < 57.07924214 Ry iteration # 17 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.633E-02 0.000E+00 total cpu time spent up to now is 360.3 secs total energy = -1256.19726214 Ry Harris-Foulkes estimate = -1258.46760098 Ry estimated scf accuracy < 50.86699715 Ry iteration # 18 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 4.019E-02 0.000E+00 total cpu time spent up to now is 372.5 secs total energy = -1248.48614236 Ry Harris-Foulkes estimate = -1260.34686705 Ry estimated scf accuracy < 61.06710860 Ry iteration # 19 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 8.1 negative rho (up, down): 2.220E-02 0.000E+00 total cpu time spent up to now is 403.1 secs total energy = -1242.60208483 Ry Harris-Foulkes estimate = -1336.64485267 Ry estimated scf accuracy < 518.34234974 Ry iteration # 20 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 1.982E-02 0.000E+00 total cpu time spent up to now is 421.6 secs total energy = -1250.84764704 Ry Harris-Foulkes estimate = -1270.43419846 Ry estimated scf accuracy < 251.79508503 Ry iteration # 21 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 1.435E-02 0.000E+00 total cpu time spent up to now is 435.8 secs total energy = -1254.83411670 Ry Harris-Foulkes estimate = -1264.01599647 Ry estimated scf accuracy < 159.15103053 Ry iteration # 22 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 7.016E-03 0.000E+00 total cpu time spent up to now is 448.1 secs total energy = -1252.01403262 Ry Harris-Foulkes estimate = -1261.49916654 Ry estimated scf accuracy < 133.34479334 Ry iteration # 23 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 6.659E-03 0.000E+00 total cpu time spent up to now is 465.3 secs total energy = -1252.83107537 Ry Harris-Foulkes estimate = -1275.17657758 Ry estimated scf accuracy < 164.59201950 Ry iteration # 24 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 3.231E-03 0.000E+00 total cpu time spent up to now is 480.5 secs total energy = -1251.21302605 Ry Harris-Foulkes estimate = -1264.28708998 Ry estimated scf accuracy < 76.93223063 Ry iteration # 25 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 3.340E-03 0.000E+00 total cpu time spent up to now is 497.2 secs total energy = -1255.42285456 Ry Harris-Foulkes estimate = -1270.91372301 Ry estimated scf accuracy < 118.37298749 Ry iteration # 26 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 2.574E-03 0.000E+00 total cpu time spent up to now is 508.7 secs total energy = -1250.90441088 Ry Harris-Foulkes estimate = -1257.91831102 Ry estimated scf accuracy < 77.64816238 Ry iteration # 27 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.7 negative rho (up, down): 1.570E-02 0.000E+00 total cpu time spent up to now is 526.3 secs total energy = -1222.55562803 Ry Harris-Foulkes estimate = -1273.30365177 Ry estimated scf accuracy < 141.83677783 Ry iteration # 28 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 10.4 negative rho (up, down): 3.188E-03 0.000E+00 total cpu time spent up to now is 567.3 secs total energy = -1222.52724054 Ry Harris-Foulkes estimate = -1417.88601828 Ry estimated scf accuracy < 1000.44926219 Ry iteration # 29 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.9 negative rho (up, down): 6.701E-04 0.000E+00 total cpu time spent up to now is 589.3 secs total energy = -1247.70295720 Ry Harris-Foulkes estimate = -1267.60094932 Ry estimated scf accuracy < 317.75875610 Ry iteration # 30 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.9 negative rho (up, down): 1.592E-05 0.000E+00 total cpu time spent up to now is 603.5 secs total energy = -1250.41239355 Ry Harris-Foulkes estimate = -1257.04086854 Ry estimated scf accuracy < 163.94231927 Ry iteration # 31 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 4.270E-06 0.000E+00 total cpu time spent up to now is 615.0 secs total energy = -1247.84262252 Ry Harris-Foulkes estimate = -1253.29531317 Ry estimated scf accuracy < 121.44724904 Ry iteration # 32 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.4 negative rho (up, down): 1.306E-05 0.000E+00 total cpu time spent up to now is 631.3 secs total energy = -1252.75851131 Ry Harris-Foulkes estimate = -1262.71431214 Ry estimated scf accuracy < 113.36888234 Ry iteration # 33 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 7.541E-04 0.000E+00 total cpu time spent up to now is 643.0 secs total energy = -1252.92757039 Ry Harris-Foulkes estimate = -1255.63737021 Ry estimated scf accuracy < 75.31673075 Ry iteration # 34 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.4 negative rho (up, down): 8.626E-04 0.000E+00 total cpu time spent up to now is 659.3 secs total energy = -1253.39968456 Ry Harris-Foulkes estimate = -1266.31442919 Ry estimated scf accuracy < 93.31009093 Ry iteration # 35 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 2.399E-02 0.000E+00 total cpu time spent up to now is 671.0 secs total energy = -1239.51987940 Ry Harris-Foulkes estimate = -1255.76212978 Ry estimated scf accuracy < 62.15447789 Ry iteration # 36 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 7.8 negative rho (up, down): 1.883E-01 0.000E+00 total cpu time spent up to now is 700.3 secs total energy = -1249.65801870 Ry Harris-Foulkes estimate = -1315.66893916 Ry estimated scf accuracy < 330.46234758 Ry iteration # 37 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 5.7 negative rho (up, down): 9.668E-03 0.000E+00 total cpu time spent up to now is 721.7 secs total energy = -1253.47716477 Ry Harris-Foulkes estimate = -1286.27406461 Ry estimated scf accuracy < 235.15109549 Ry iteration # 38 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 739.7 secs total energy = -1253.46945671 Ry Harris-Foulkes estimate = -1271.55803630 Ry estimated scf accuracy < 188.87702166 Ry iteration # 39 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 757.3 secs total energy = -1256.16325904 Ry Harris-Foulkes estimate = -1274.22054260 Ry estimated scf accuracy < 175.02015507 Ry iteration # 40 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 769.0 secs total energy = -1255.37246768 Ry Harris-Foulkes estimate = -1259.14872209 Ry estimated scf accuracy < 125.65134123 Ry iteration # 41 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 783.4 secs total energy = -1251.91430269 Ry Harris-Foulkes estimate = -1269.60557155 Ry estimated scf accuracy < 157.36038809 Ry iteration # 42 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 795.8 secs total energy = -1241.89239616 Ry Harris-Foulkes estimate = -1257.64165330 Ry estimated scf accuracy < 97.30134202 Ry iteration # 43 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 820.4 secs total energy = -1251.50297021 Ry Harris-Foulkes estimate = -1309.24080276 Ry estimated scf accuracy < 283.01693323 Ry iteration # 44 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 5.712E-03 0.000E+00 total cpu time spent up to now is 834.9 secs total energy = -1228.64268909 Ry Harris-Foulkes estimate = -1260.77017880 Ry estimated scf accuracy < 121.10670232 Ry iteration # 45 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 9.4 negative rho (up, down): 1.431E-04 0.000E+00 total cpu time spent up to now is 870.4 secs total energy = -1224.63136158 Ry Harris-Foulkes estimate = -1359.51253582 Ry estimated scf accuracy < 724.36913686 Ry iteration # 46 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 893.0 secs total energy = -1253.59422591 Ry Harris-Foulkes estimate = -1272.71164906 Ry estimated scf accuracy < 176.80247838 Ry iteration # 47 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 905.2 secs total energy = -1253.54944633 Ry Harris-Foulkes estimate = -1257.96495917 Ry estimated scf accuracy < 115.09956193 Ry iteration # 48 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 916.8 secs total energy = -1252.71738214 Ry Harris-Foulkes estimate = -1256.18477884 Ry estimated scf accuracy < 98.18898212 Ry iteration # 49 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 928.2 secs total energy = -1248.07342830 Ry Harris-Foulkes estimate = -1255.56967590 Ry estimated scf accuracy < 83.08759636 Ry iteration # 50 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 947.2 secs total energy = -1252.72179428 Ry Harris-Foulkes estimate = -1272.80770688 Ry estimated scf accuracy < 141.77180870 Ry iteration # 51 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 959.9 secs total energy = -1240.57873316 Ry Harris-Foulkes estimate = -1258.15041545 Ry estimated scf accuracy < 74.53704503 Ry iteration # 52 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 991.6 secs total energy = -1233.30848982 Ry Harris-Foulkes estimate = -1339.68454920 Ry estimated scf accuracy < 562.86367939 Ry iteration # 53 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.2 negative rho (up, down): 1.694E-02 0.000E+00 total cpu time spent up to now is 1011.1 secs total energy = -1246.96473308 Ry Harris-Foulkes estimate = -1267.06909010 Ry estimated scf accuracy < 158.46932535 Ry iteration # 54 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 1033.7 secs total energy = -1248.26220330 Ry Harris-Foulkes estimate = -1300.39988734 Ry estimated scf accuracy < 259.88706849 Ry iteration # 55 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 1050.6 secs total energy = -1253.88167374 Ry Harris-Foulkes estimate = -1268.17657324 Ry estimated scf accuracy < 134.80280025 Ry iteration # 56 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 1062.7 secs total energy = -1254.34910839 Ry Harris-Foulkes estimate = -1259.47022797 Ry estimated scf accuracy < 98.72905903 Ry iteration # 57 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 1074.2 secs total energy = -1253.92640272 Ry Harris-Foulkes estimate = -1257.52512858 Ry estimated scf accuracy < 82.97683189 Ry iteration # 58 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 1086.0 secs total energy = -1247.65721679 Ry Harris-Foulkes estimate = -1257.09129423 Ry estimated scf accuracy < 60.05051221 Ry iteration # 59 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 1110.9 secs total energy = -1246.55735641 Ry Harris-Foulkes estimate = -1288.14661406 Ry estimated scf accuracy < 211.82814511 Ry iteration # 60 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 1126.4 secs total energy = -1241.19591224 Ry Harris-Foulkes estimate = -1258.40061674 Ry estimated scf accuracy < 106.27731944 Ry iteration # 61 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 1155.6 secs total energy = -1234.72571179 Ry Harris-Foulkes estimate = -1325.65447726 Ry estimated scf accuracy < 546.61229723 Ry iteration # 62 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 1173.6 secs total energy = -1255.18037578 Ry Harris-Foulkes estimate = -1265.74238653 Ry estimated scf accuracy < 160.87988760 Ry iteration # 63 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 1185.8 secs total energy = -1255.79827910 Ry Harris-Foulkes estimate = -1259.61167954 Ry estimated scf accuracy < 104.49225805 Ry iteration # 64 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 1196.7 secs total energy = -1255.33820804 Ry Harris-Foulkes estimate = -1256.57985414 Ry estimated scf accuracy < 93.82958331 Ry iteration # 65 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 1207.4 secs total energy = -1254.89901734 Ry Harris-Foulkes estimate = -1255.93257073 Ry estimated scf accuracy < 86.39225916 Ry iteration # 66 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 1218.4 secs total energy = -1254.69349080 Ry Harris-Foulkes estimate = -1256.04633227 Ry estimated scf accuracy < 77.09416558 Ry iteration # 67 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 7.054E-01 0.000E+00 total cpu time spent up to now is 1229.1 secs total energy = -1224.51715880 Ry Harris-Foulkes estimate = -1255.09816951 Ry estimated scf accuracy < 73.71493961 Ry iteration # 68 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 9.8 negative rho (up, down): 3.573E-01 0.000E+00 total cpu time spent up to now is 1266.0 secs total energy = -1246.74968918 Ry Harris-Foulkes estimate = -1379.25225035 Ry estimated scf accuracy < 732.08519594 Ry iteration # 69 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 2.531E-01 0.000E+00 total cpu time spent up to now is 1291.4 secs total energy = -1260.97486278 Ry Harris-Foulkes estimate = -1311.02140825 Ry estimated scf accuracy < 365.22004415 Ry iteration # 70 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.073E-02 0.000E+00 total cpu time spent up to now is 1306.2 secs total energy = -1262.63858302 Ry Harris-Foulkes estimate = -1275.44338511 Ry estimated scf accuracy < 237.48149505 Ry iteration # 71 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.9 negative rho (up, down): 2.356E-02 0.000E+00 total cpu time spent up to now is 1320.5 secs total energy = -1259.81693691 Ry Harris-Foulkes estimate = -1272.16034206 Ry estimated scf accuracy < 216.47842467 Ry iteration # 72 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.7 negative rho (up, down): 3.465E-03 0.000E+00 total cpu time spent up to now is 1334.2 secs total energy = -1253.31388882 Ry Harris-Foulkes estimate = -1268.75620915 Ry estimated scf accuracy < 204.61509673 Ry iteration # 73 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.910E-04 0.000E+00 total cpu time spent up to now is 1348.8 secs total energy = -1256.55957426 Ry Harris-Foulkes estimate = -1265.23686859 Ry estimated scf accuracy < 107.96639710 Ry iteration # 74 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 1361.7 secs total energy = -1256.68114789 Ry Harris-Foulkes estimate = -1260.51169344 Ry estimated scf accuracy < 78.58200922 Ry iteration # 75 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 1372.7 secs total energy = -1256.58419707 Ry Harris-Foulkes estimate = -1258.71455514 Ry estimated scf accuracy < 68.68464331 Ry iteration # 76 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 7.952E-02 0.000E+00 total cpu time spent up to now is 1383.6 secs total energy = -1218.37158634 Ry Harris-Foulkes estimate = -1257.84854198 Ry estimated scf accuracy < 56.78957668 Ry iteration # 77 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 14.7 negative rho (up, down): 7.245E-05 0.000E+00 total cpu time spent up to now is 1437.0 secs total energy = -1192.70959043 Ry Harris-Foulkes estimate = -1448.35458997 Ry estimated scf accuracy < 1539.95483377 Ry iteration # 78 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 7.2 negative rho (up, down): 3.488E-06 0.000E+00 total cpu time spent up to now is 1464.3 secs total energy = -1254.70492050 Ry Harris-Foulkes estimate = -1292.72115784 Ry estimated scf accuracy < 355.04617915 Ry iteration # 79 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 3.375E-06 0.000E+00 total cpu time spent up to now is 1477.5 secs total energy = -1255.03710309 Ry Harris-Foulkes estimate = -1264.16570413 Ry estimated scf accuracy < 218.47122140 Ry iteration # 80 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 1.339E-05 0.000E+00 total cpu time spent up to now is 1490.5 secs total energy = -1256.74624521 Ry Harris-Foulkes estimate = -1265.69586294 Ry estimated scf accuracy < 157.67182868 Ry iteration # 81 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 9.898E-04 0.000E+00 total cpu time spent up to now is 1501.7 secs total energy = -1252.92522065 Ry Harris-Foulkes estimate = -1258.44507641 Ry estimated scf accuracy < 131.45261812 Ry iteration # 82 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 8.599E-05 0.000E+00 total cpu time spent up to now is 1513.5 secs total energy = -1252.69883724 Ry Harris-Foulkes estimate = -1256.42031608 Ry estimated scf accuracy < 100.58970247 Ry iteration # 83 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.384E-04 0.000E+00 total cpu time spent up to now is 1524.7 secs total energy = -1250.85759454 Ry Harris-Foulkes estimate = -1254.22898393 Ry estimated scf accuracy < 95.04863381 Ry iteration # 84 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.315E-06 0.000E+00 total cpu time spent up to now is 1535.6 secs total energy = -1251.73233988 Ry Harris-Foulkes estimate = -1252.62302207 Ry estimated scf accuracy < 85.47231165 Ry iteration # 85 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 1.327E+00 0.000E+00 total cpu time spent up to now is 1546.6 secs total energy = -1209.18032689 Ry Harris-Foulkes estimate = -1253.02656083 Ry estimated scf accuracy < 75.24526970 Ry iteration # 86 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 13.9 negative rho (up, down): 4.861E-03 0.000E+00 total cpu time spent up to now is 1596.8 secs total energy = -1227.31547093 Ry Harris-Foulkes estimate = -1435.31993605 Ry estimated scf accuracy < 1021.56365382 Ry iteration # 87 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 7.5 negative rho (up, down): 4.969E-04 0.000E+00 total cpu time spent up to now is 1625.1 secs total energy = -1255.41397639 Ry Harris-Foulkes estimate = -1331.36204630 Ry estimated scf accuracy < 473.98510091 Ry iteration # 88 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 1.382E-04 0.000E+00 total cpu time spent up to now is 1640.9 secs total energy = -1257.52954518 Ry Harris-Foulkes estimate = -1269.78280869 Ry estimated scf accuracy < 298.65875833 Ry iteration # 89 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.9 negative rho (up, down): 9.014E-05 0.000E+00 total cpu time spent up to now is 1655.9 secs total energy = -1258.06741945 Ry Harris-Foulkes estimate = -1271.16268027 Ry estimated scf accuracy < 225.02852734 Ry iteration # 90 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 1667.9 secs total energy = -1257.38171063 Ry Harris-Foulkes estimate = -1264.56801725 Ry estimated scf accuracy < 149.98463947 Ry iteration # 91 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 1681.2 secs total energy = -1261.29202829 Ry Harris-Foulkes estimate = -1268.25968312 Ry estimated scf accuracy < 99.50622757 Ry iteration # 92 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 1692.8 secs total energy = -1262.50557611 Ry Harris-Foulkes estimate = -1264.11229844 Ry estimated scf accuracy < 82.18041970 Ry iteration # 93 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 1703.7 secs total energy = -1262.37293939 Ry Harris-Foulkes estimate = -1263.34360230 Ry estimated scf accuracy < 77.71736028 Ry iteration # 94 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.127E+00 0.000E+00 total cpu time spent up to now is 1714.5 secs total energy = -1215.23811605 Ry Harris-Foulkes estimate = -1263.17740002 Ry estimated scf accuracy < 73.95982163 Ry iteration # 95 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 13.3 negative rho (up, down): 3.327E-02 0.000E+00 total cpu time spent up to now is 1762.8 secs total energy = -1202.71951554 Ry Harris-Foulkes estimate = -1427.51692551 Ry estimated scf accuracy < 958.58782840 Ry iteration # 96 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 7.4 negative rho (up, down): 1.760E-03 0.000E+00 total cpu time spent up to now is 1790.5 secs total energy = -1247.31044786 Ry Harris-Foulkes estimate = -1298.71714335 Ry estimated scf accuracy < 341.72804150 Ry iteration # 97 ecut= 15.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 5.4 negative rho (up, down): 1.128E-04 0.000E+00 total cpu time spent up to now is 1810.7 secs total energy = -1249.95541982 Ry Harris-Foulkes estimate = -1280.00086488 Ry estimated scf accuracy < 232.93802065 Ry iteration # 98 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 1826.1 secs total energy = -1251.48410850 Ry Harris-Foulkes estimate = -1264.79573629 Ry estimated scf accuracy < 141.25374507 Ry iteration # 99 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 1839.2 secs total energy = -1254.47842628 Ry Harris-Foulkes estimate = -1260.32441659 Ry estimated scf accuracy < 88.50824853 Ry iteration #100 ecut= 15.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 1850.9 secs total energy = -1255.23693001 Ry Harris-Foulkes estimate = -1257.19496390 Ry estimated scf accuracy < 60.41096612 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file bulk.save init_run : 5.59s CPU 5.64s WALL ( 1 calls) electrons : 1844.48s CPU 1845.20s WALL ( 1 calls) Called by init_run: wfcinit : 4.83s CPU 4.85s WALL ( 1 calls) potinit : 0.44s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 1751.25s CPU 1751.82s WALL ( 100 calls) sum_band : 63.94s CPU 63.93s WALL ( 100 calls) v_of_rho : 25.00s CPU 25.06s WALL ( 101 calls) v_h : 1.75s CPU 1.75s WALL ( 101 calls) v_xc : 23.25s CPU 23.31s WALL ( 101 calls) mix_rho : 4.00s CPU 4.04s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.54s CPU 1.55s WALL ( 201 calls) rcgdiagg : 1484.72s CPU 1485.43s WALL ( 104 calls) wfcrot : 270.44s CPU 270.32s WALL ( 104 calls) Called by sum_band: Called by *cgdiagg: h_psi : 1335.59s CPU 1335.91s WALL ( 55772 calls) rdiaghg : 0.87s CPU 0.88s WALL ( 104 calls) Called by h_psi: h_psi:vloc : 1018.59s CPU 1018.42s WALL ( 55772 calls) h_psi:vnl : 314.98s CPU 315.44s WALL ( 55772 calls) add_vuspsi : 147.31s CPU 147.09s WALL ( 55772 calls) h_1psi : 1163.34s CPU 1163.66s WALL ( 55668 calls) General routines calbec : 271.88s CPU 272.66s WALL ( 111440 calls) fft : 16.22s CPU 16.32s WALL ( 1111 calls) fftw : 975.15s CPU 974.57s WALL ( 133290 calls) davcio : 0.00s CPU 0.05s WALL ( 19 calls) Parallel routines fft_scatter : 110.50s CPU 110.45s WALL ( 134401 calls) PWSCF : 30m50.27s CPU 30m51.08s WALL This run was terminated on: 12:29:43 27May2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=