Program PWSCF v.4.2 starts on 19Jul2010 at 10:42:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO 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 Waiting for input... file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized bravais-lattice index = 4 lattice parameter (a_0) = 4.6087 a.u. unit-cell volume = 451.8945 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.1000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Using Berry phase electric field In a.u.(Ry) cartesian system of reference 0.0000000000 0.0000000000 0.0027502100 In a.u.(Ry) crystal system of reference 0.0000000000 0.0000000000 0.0027502100 Number of iterative cycles: 1 celldm(1)= 4.608737 celldm(2)= 0.000000 celldm(3)= 5.330410 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.330410 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.187603 ) PseudoPot. # 1 for C read from file C.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.0000000 1.3736040 ) 3 C tau( 3) = ( 0.4999980 -0.2886722 0.0000000 ) 4 C tau( 4) = ( -0.4999980 0.2886722 1.3736040 ) number of k points= 400 gaussian broad. (Ry)= 0.0100 ngauss = 0 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 129.1265 ( 28417 G-vectors) FFT grid: ( 24, 24,125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 3577, 12) NL pseudopotentials 1.75 Mb ( 3577, 32) Each V/rho on FFT grid 1.10 Mb ( 72000) Each G-vector array 0.22 Mb ( 28417) G-vector shells 0.01 Mb ( 1538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 3577, 48) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.01 Mb ( 32, 12) Arrays for rho mixing 8.79 Mb ( 72000, 8) Initial potential from superposition of free atoms starting charge 15.99984, renormalised to 16.00000 negative rho (up, down): 0.252E-05 0.000E+00 Starting wfc are 16 atomic wfcs total cpu time spent up to now is 65.65 secs per-process dynamical memory: 13.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 0.113E-06 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000006438934331129046,-0.000008795664832860495) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -1.686889444376228 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00000592756796402396,0.000008167421486197938) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 1.6942815270246696 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (-0.6412450981721453,0.18520189498197243) 5.33041 Electronic Dipole per cell (Ry a.u.) 31.632872716590445 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -2.926046045318106 2 1.6942815270246696 3 31.632872716590445 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 595.58 secs total energy = -46.18599317 Ry Harris-Foulkes estimate = -45.93166371 Ry estimated scf accuracy < 0.46146624 Ry iteration # 2 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 1.0 negative rho (up, down): 0.388E-03 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000009921205859109055,-0.000007862831202854291) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -1.2040968360856876 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000009414151171021502,0.000007505790105076867) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 1.209337918286132 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (-0.5938998741701398,0.28275196336627445) 5.33041 Electronic Dipole per cell (Ry a.u.) 29.8283512754209 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -2.0885828375525426 2 1.209337918286132 3 29.8283512754209 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 937.22 secs total energy = -45.93586039 Ry Harris-Foulkes estimate = -45.90291835 Ry estimated scf accuracy < 0.40303474 Ry iteration # 3 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 3.5 negative rho (up, down): 0.746E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (1.7444247287134251E-7,-9.287084065870048E-8) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.8789858278888333 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (1.6392248753660916E-7,8.638815208801623E-8) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.8714367119012517 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (-0.3172266244924906,0.3818932033150327) 5.33041 Electronic Dipole per cell (Ry a.u.) 25.03665920673888 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -1.5180896288888244 2 0.8714367119012517 3 25.03665920673888 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 1327.72 secs total energy = -45.98231270 Ry Harris-Foulkes estimate = -45.71656985 Ry estimated scf accuracy < 0.01954934 Ry iteration # 4 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 6.5 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000019796874683473493,0.000019199234570376923) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 1.3835982052147309 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000019368678881265157,-0.00001740227871971052) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.31514060898256 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (-0.24367839067119337,0.3065316479592923) 5.33041 Electronic Dipole per cell (Ry a.u.) 24.798814615718875 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 2.356938377080223 2 -1.31514060898256 3 24.798814615718875 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 1782.50 secs total energy = -45.98577590 Ry Harris-Foulkes estimate = -45.72114131 Ry estimated scf accuracy < 0.01733741 Ry iteration # 5 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.2 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000012730309589638066,0.000013441131133821913) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 1.4599187246736285 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000012257839499579241,-0.000012460335061888361) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.4258503707287726 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3542191006269594,-0.1866138567634197) 5.33041 Electronic Dipole per cell (Ry a.u.) -5.362207286821431 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 2.5089840327348853 2 -1.4258503707287726 3 -5.362207286821431 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 2164.02 secs total energy = -45.99083634 Ry Harris-Foulkes estimate = -45.72115044 Ry estimated scf accuracy < 0.01708755 Ry iteration # 6 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.1 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000035913510079436822,0.0000038043028586785404) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 1.4628522305257097 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000036976090215229107,-0.0000035839893909473705) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.3830987825864205 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3005215404907825,-0.1422336103180473) 5.33041 Electronic Dipole per cell (Ry a.u.) -4.888556222617995 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 2.4876887125993528 2 -1.3830987825864205 3 -4.888556222617995 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 2526.43 secs total energy = -45.99442202 Ry Harris-Foulkes estimate = -45.71406185 Ry estimated scf accuracy < 0.00515723 Ry iteration # 7 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 5.9 negative rho (up, down): 0.135E-02 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000010260410350130298,0.000003310865589610852) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.5608162612321514 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00001022674781524022,-0.0000027815384959009686) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.4771385315473512 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.31013059519845865,0.1659419306918613) 5.33041 Electronic Dipole per cell (Ry a.u.) 5.433287194485974 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.9230508984061792 2 -0.4771385315473512 3 5.433287194485974 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 3022.46 secs total energy = -46.01877210 Ry Harris-Foulkes estimate = -45.71949539 Ry estimated scf accuracy < 0.01596173 Ry iteration # 8 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 6.4 negative rho (up, down): 0.371E-02 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000018137841566201244,0.000006508143372660569) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.6189784036885085 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00001839757999224774,-0.000007671832277576765) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.7098383518770441 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.37013509026881075,-0.08224971417080272) 5.33041 Electronic Dipole per cell (Ry a.u.) -2.418142276200043 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 1.1245600595215406 2 -0.7098383518770441 3 -2.418142276200043 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 3498.73 secs total energy = -45.99889145 Ry Harris-Foulkes estimate = -45.71303509 Ry estimated scf accuracy < 0.00091794 Ry iteration # 9 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 8.0 negative rho (up, down): 0.317E-03 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (1.0234565687655111E-7,1.5220279827221137E-8) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.26525254370762613 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (9.2715018275627E-8,1.0453800224572487E-8) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.20173044889307404 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.34182290074023,-0.014463929892335725) 5.33041 Electronic Dipole per cell (Ry a.u.) -0.4676638712483055 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.18981812605350432 2 0.20173044889307404 3 -0.4676638712483055 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 3942.85 secs total energy = -46.00444964 Ry Harris-Foulkes estimate = -45.71294919 Ry estimated scf accuracy < 0.00083790 Ry iteration # 10 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 8.7 negative rho (up, down): 0.946E-03 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000060913049190476526,-0.000005605964442219932) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -1.3366258507072066 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000060930209592354254,0.000005780405233993861) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 1.3638370894984582 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.386917565324445,0.030953086498089265) 5.33041 Electronic Dipole per cell (Ry a.u.) 0.8828141068000598 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -2.330814300175884 2 1.3638370894984582 3 0.8828141068000598 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 4396.84 secs total energy = -46.00833277 Ry Harris-Foulkes estimate = -45.71329863 Ry estimated scf accuracy < 0.00003308 Ry iteration # 11 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.07E-07, avg # of iterations = 8.5 negative rho (up, down): 0.734E-03 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00005270177247845895,0.000006906789006511437) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.23413190386742416 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00005260808714051266,-0.000005749514457040989) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.19558526164395604 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3812832668579199,-0.14713984809870953) 5.33041 Electronic Dipole per cell (Ry a.u.) -4.0729356185437835 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.38327343890712245 2 -0.19558526164395604 3 -4.0729356185437835 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 4923.57 secs total energy = -45.99466454 Ry Harris-Foulkes estimate = -45.71335443 Ry estimated scf accuracy < 0.00005632 Ry iteration # 12 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.07E-07, avg # of iterations = 5.7 negative rho (up, down): 0.294E-03 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000005732729102577159,0.000004353434330753539) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 1.1669443619893303 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000005736929676083923,-0.000004092048136236102) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.1132128676740436 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.26281265967880624,-0.21800283500402257) 5.33041 Electronic Dipole per cell (Ry a.u.) -7.657893570610034 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 1.9901850318646068 2 -1.1132128676740436 3 -7.657893570610034 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 5350.92 secs total energy = -45.98480473 Ry Harris-Foulkes estimate = -45.71333089 Ry estimated scf accuracy < 0.00002801 Ry iteration # 13 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 5.9 negative rho (up, down): 0.284E-06 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (9.003700821870029E-7,1.1565845518764588E-7) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.22954199217776242 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (8.960584731395635E-7,-1.6927250469450416E-7) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.33545929626282484 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.33160027126438263,-0.22169985556536748) 5.33041 Electronic Dipole per cell (Ry a.u.) -6.517200335251865 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.4587297769477941 2 -0.33545929626282484 3 -6.517200335251865 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 5774.78 secs total energy = -45.98797209 Ry Harris-Foulkes estimate = -45.71337860 Ry estimated scf accuracy < 0.00003960 Ry iteration # 14 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.75E-07, avg # of iterations = 5.8 negative rho (up, down): 0.217E-05 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00000816504265139476,2.602415987612537E-7) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.05724650087074157 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000007715563043829506,-0.0000029170516273580467) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.6494432171837116 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.29810234212590464,-0.21259871530427685) 5.33041 Electronic Dipole per cell (Ry a.u.) -6.851061569221086 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.4410587816401383 2 -0.6494432171837116 3 -6.851061569221086 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 6231.10 secs total energy = -45.98704344 Ry Harris-Foulkes estimate = -45.71335017 Ry estimated scf accuracy < 0.00000359 Ry iteration # 15 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.24E-08, avg # of iterations = 6.7 negative rho (up, down): 0.232E-05 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00003480509038520195,-0.000024960062153629728) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -1.11779681714105 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000039332956825557725,0.00001955451423407562) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.8289434864649717 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.36050423681424926,-0.22044272481081653) 5.33041 Electronic Dipole per cell (Ry a.u.) -6.069298730641683 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -1.7693113316048656 2 0.8289434864649717 3 -6.069298730641683 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 6691.65 secs total energy = -45.98920857 Ry Harris-Foulkes estimate = -45.71337616 Ry estimated scf accuracy < 0.00000243 Ry iteration # 16 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.52E-08, avg # of iterations = 5.4 negative rho (up, down): 0.385E-05 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000008680501155789444,0.000006249980616766741) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 1.121190375386235 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000006095356792178333,-0.0000076647955411893) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.6151768207923216 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.24555726333928538,-0.23285693286265538) 5.33041 Electronic Dipole per cell (Ry a.u.) -8.39204867913051 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 2.2271619023573224 2 -1.6151768207923216 3 -8.39204867913051 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 7127.22 secs total energy = -45.98279715 Ry Harris-Foulkes estimate = -45.71335179 Ry estimated scf accuracy < 0.00000115 Ry iteration # 17 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.21E-09, avg # of iterations = 4.5 negative rho (up, down): 0.346E-05 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (4.871092732063142E-7,8.179157708527072E-8) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.2989009653702517 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (3.1770610938289137E-7,-2.909590888269722E-7) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.332228425424596 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.2299696802927236,-0.3174002257871558) 5.33041 Electronic Dipole per cell (Ry a.u.) -10.437161690983404 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 1.1143035456760089 2 -1.332228425424596 3 -10.437161690983404 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 7549.60 secs total energy = -45.97721809 Ry Harris-Foulkes estimate = -45.71339771 Ry estimated scf accuracy < 0.00000255 Ry iteration # 18 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.21E-09, avg # of iterations = 4.1 negative rho (up, down): 0.112E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000019024156858054803,5.289224032005273E-7) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.48722779522715054 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000019778237597329946,-8.134838560448801E-7) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.7010969175760557 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.24596336636819655,-0.2524460531829766) 5.33041 Electronic Dipole per cell (Ry a.u.) -8.82938527383566 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.9673806915526404 2 -0.7010969175760557 3 -8.82938527383566 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 7967.34 secs total energy = -45.98160814 Ry Harris-Foulkes estimate = -45.71336553 Ry estimated scf accuracy < 0.00000140 Ry iteration # 19 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.21E-09, avg # of iterations = 5.6 negative rho (up, down): 0.623E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00002345726671069812,-0.000005066031671485184) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.3821630482722158 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000026214235846726822,-0.000024231170678247613) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.3405374768043927 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3987718667191808,-0.17271101583467863) 5.33041 Electronic Dipole per cell (Ry a.u.) -4.519921941643622 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.3326757955031674 2 -1.3405374768043927 3 -4.519921941643622 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 8404.27 secs total energy = -45.99349059 Ry Harris-Foulkes estimate = -45.71339625 Ry estimated scf accuracy < 0.00000056 Ry iteration # 20 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.6 negative rho (up, down): 0.217E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000029537507847625415,0.000002623150151870082) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.15914358641816945 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000031862368290899494,0.000024980752502137836) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 1.1946696717625198 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.33867849211109,-0.12145491955170332) 5.33041 Electronic Dipole per cell (Ry a.u.) -3.8078541887527564 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -0.5059796716680619 2 1.1946696717625198 3 -3.8078541887527564 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 8834.43 secs total energy = -45.99540534 Ry Harris-Foulkes estimate = -45.71335314 Ry estimated scf accuracy < 0.00000136 Ry iteration # 21 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.8 negative rho (up, down): 0.131E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000056372603899713295,0.000003905054690766939) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 1.088490590754789 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000009143338130447863,8.703897899416084E-8) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.01710305024975113 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.27410912419549754,-0.2818924428224427) 5.33041 Electronic Dipole per cell (Ry a.u.) -8.840353426813143 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 1.2470062204996253 2 0.01710305024975113 3 -8.840353426813143 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 9275.42 secs total energy = -45.98160539 Ry Harris-Foulkes estimate = -45.71339357 Ry estimated scf accuracy < 0.00000218 Ry iteration # 22 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 3.9 negative rho (up, down): 0.393E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000012407337723846353,5.6324712073767395E-8) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.0815079537524098 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000001528553484294525,4.425544947203977E-7) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.5063470999625093 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.18196664027796267,-0.29582495354937594) 5.33041 Electronic Dipole per cell (Ry a.u.) -11.272626987605728 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -0.1982223563866233 2 0.5063470999625093 3 -11.272626987605728 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 9700.65 secs total energy = -45.97488707 Ry Harris-Foulkes estimate = -45.71336437 Ry estimated scf accuracy < 0.00000071 Ry iteration # 23 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.8 negative rho (up, down): 0.409E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00000953607774429953,-0.000009388515692815196) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -1.3971224326415286 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000128998869640601,0.00001048810690453131) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 1.2265069436984906 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3572398634936764,-0.22716666105744898) 5.33041 Electronic Dipole per cell (Ry a.u.) -6.26364223183642 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -2.3213821392600926 2 1.2265069436984906 3 -6.26364223183642 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 10140.15 secs total energy = -45.98873171 Ry Harris-Foulkes estimate = -45.71343310 Ry estimated scf accuracy < 0.00000129 Ry iteration # 24 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.4 negative rho (up, down): 0.362E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00002663335023074411,0.000008594296770684658) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.5608256026881743 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000029348728072470407,-0.000008384379593154442) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.4999684577831814 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3708407656217084,-0.053383457256551234) 5.33041 Electronic Dipole per cell (Ry a.u.) -1.5810792174461294 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.9362425490483129 2 -0.4999684577831814 3 -1.5810792174461294 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 10573.01 secs total energy = -46.00153586 Ry Harris-Foulkes estimate = -45.71335930 Ry estimated scf accuracy < 0.00000158 Ry iteration # 25 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.2 negative rho (up, down): 0.328E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00002062753548262772,-5.283875303883192E-7) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.046013782734314876 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000024972991789635682,-0.000006172268208442619) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.4353457834933846 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.27806336584471253,-0.2819843636265694) 5.33041 Electronic Dipole per cell (Ry a.u.) -8.762977827069328 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.19821486559427798 2 -0.4353457834933846 3 -8.762977827069328 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 10996.43 secs total energy = -45.98184374 Ry Harris-Foulkes estimate = -45.71341885 Ry estimated scf accuracy < 0.00000154 Ry iteration # 26 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 3.9 negative rho (up, down): 0.326E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000014967781359906622,0.0000024894288619505664) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 1.8496317939406932 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000022673916592900063,-0.0000028140765044974804) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -1.6036883018525545 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.2091129889842042,-0.2832776047851531) 5.33041 Electronic Dipole per cell (Ry a.u.) -10.338818634129323 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 3.061660701037422 2 -1.6036883018525545 3 -10.338818634129323 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 11418.33 secs total energy = -45.97745650 Ry Harris-Foulkes estimate = -45.71336553 Ry estimated scf accuracy < 0.00000073 Ry iteration # 27 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 3.9 negative rho (up, down): 0.214E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000016580639043348471,-0.0000017513609923961476) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -1.4602854580963884 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (9.864530051981308E-7,0.000001097524576668277) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 1.5068019844386786 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.28550575060559585,-0.2561856566436427) 5.33041 Electronic Dipole per cell (Ry a.u.) -8.087559529066363 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -2.5561449359823336 2 1.5068019844386786 3 -8.087559529066363 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 11839.25 secs total energy = -45.98366585 Ry Harris-Foulkes estimate = -45.71338350 Ry estimated scf accuracy < 0.00000114 Ry iteration # 28 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.8 negative rho (up, down): 0.181E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000011149083548998076,0.000003176404537141797) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.49867509079364103 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000012346895302007163,-0.0000037195802856772857) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.5257331249090914 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3671641009729531,-0.16327196177460582) 5.33041 Electronic Dipole per cell (Ry a.u.) -4.627266644422919 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.8793525570038748 2 -0.5257331249090914 3 -4.627266644422919 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 12273.77 secs total energy = -45.99317264 Ry Harris-Foulkes estimate = -45.71337402 Ry estimated scf accuracy < 0.00000124 Ry iteration # 29 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.5 negative rho (up, down): 0.282E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00001710579179996991,-0.000008924974731890826) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.8640320341413039 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000025134168675573092,0.00000387038624472806) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.2745171491211509 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3654240200016799,-0.16080944341476475) 5.33041 Electronic Dipole per cell (Ry a.u.) -4.584525012482556 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -1.1561908049421197 2 0.2745171491211509 3 -4.584525012482556 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 12728.90 secs total energy = -45.99329738 Ry Harris-Foulkes estimate = -45.71338085 Ry estimated scf accuracy < 0.00000152 Ry iteration # 30 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.50E-09, avg # of iterations = 4.5 negative rho (up, down): 0.295E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000008514394689094904,0.0000034124574197870386) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.6848775460616883 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000005671214610861046,-0.0000020113972620019667) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.6123671341201034 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.15033556872726297,-0.3351899408466283) 5.33041 Electronic Dipole per cell (Ry a.u.) -12.708578914572461 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 1.1443788008883744 2 -0.6123671341201034 3 -12.708578914572461 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 13215.70 secs total energy = -45.97095198 Ry Harris-Foulkes estimate = -45.71337840 Ry estimated scf accuracy < 0.00000030 Ry iteration # 31 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 3.7 negative rho (up, down): 0.317E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000002199789618025571,-6.530904199282348E-7) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.5185283624842111 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000023379377567821047,4.2856816737035E-7) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.3257388575152875 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.2571010031823542,-0.24628168384356616) 5.33041 Electronic Dipole per cell (Ry a.u.) -8.447901902820082 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -0.7868103963973787 2 0.3257388575152875 3 -8.447901902820082 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 13661.93 secs total energy = -45.98288961 Ry Harris-Foulkes estimate = -45.71359797 Ry estimated scf accuracy < 0.00000177 Ry iteration # 32 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 4.5 negative rho (up, down): 0.326E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000005433110993512553,-0.0000015811028860009352) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.5088118688980148 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000005255428870985566,-0.0000019815614905448494) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.6478339858501556 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.33091885513996794,-0.2197314897288141) 5.33041 Electronic Dipole per cell (Ry a.u.) -6.482188536087154 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -0.21349821282953133 2 -0.6478339858501556 3 -6.482188536087154 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 14123.08 secs total energy = -45.98808624 Ry Harris-Foulkes estimate = -45.71338877 Ry estimated scf accuracy < 0.00000166 Ry iteration # 33 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 4.3 negative rho (up, down): 0.232E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000020089800032264056,-0.000004197782133337039) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.37009902170603604 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00001968911191799676,-7.18565839762013E-8) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.006557166234785971 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.36470776862499366,-0.12024578706643334) 5.33041 Electronic Dipole per cell (Ry a.u.) -3.522015419113686 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -0.423567757926812 2 -0.006557166234785971 3 -3.522015419113686 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 14565.39 secs total energy = -46.00005550 Ry Harris-Foulkes estimate = -45.71721346 Ry estimated scf accuracy < 0.00018907 Ry iteration # 34 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 4.3 negative rho (up, down): 0.239E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.00001541185777826747,-0.000005170109100464071) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.5815336950079463 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000010979652030072605,0.0000011235125940377413) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.18321375895677 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.19269823979121398,-0.34267227509249304) 5.33041 Electronic Dipole per cell (Ry a.u.) -11.706047095868248 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -0.777275783764266 2 0.18321375895677 3 -11.706047095868248 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 15014.67 secs total energy = -45.97372741 Ry Harris-Foulkes estimate = -45.71339668 Ry estimated scf accuracy < 0.00000032 Ry iteration # 35 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 3.9 negative rho (up, down): 0.274E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000062548746526350435,0.0000027140804223109453) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.7355671039276668 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000004374487450619081,2.249398292235473E-8) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 0.00923874628900896 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.23606082803042464,-0.26473081137121346) 5.33041 Electronic Dipole per cell (Ry a.u.) -9.3179724793611 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.844025738262395 2 0.00923874628900896 3 -9.3179724793611 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 15450.22 secs total energy = -45.98027703 Ry Harris-Foulkes estimate = -45.71337854 Ry estimated scf accuracy < 0.00000033 Ry iteration # 36 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 4.2 negative rho (up, down): 0.195E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000002063670945774808,1.898763585991782E-7) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) 0.164849285656765 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000022460033033885154,-2.1942891043320397E-8) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.01755283706290736 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3128874462064227,-0.22408696274310827) 5.33041 Electronic Dipole per cell (Ry a.u.) -6.873144055914369 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 0.20048569410260866 2 -0.01755283706290736 3 -6.873144055914369 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 15892.57 secs total energy = -45.98702291 Ry Harris-Foulkes estimate = -45.71340071 Ry estimated scf accuracy < 0.00000255 Ry iteration # 37 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 4.3 negative rho (up, down): 0.197E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000012154555075053954,-0.000004539251048687615) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.6421807870275743 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000006735820412327801,0.000005176029238480267) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) 1.1771936368198095 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.3595983671005852,-0.13276402764614637) 5.33041 Electronic Dipole per cell (Ry a.u.) -3.911238260782403 Ionic Dipole per cell (Ry a.u.) 71.62233269217933 Electronic Dipole on Cartesian axes 1 -1.4211795636237219 2 1.1771936368198095 3 -3.911238260782403 Ionic Dipole on Cartesian axes 1 0. 2 0. 3 71.62233269217933 total cpu time spent up to now is 16338.40 secs total energy = -45.99516951 Ry Harris-Foulkes estimate = -45.71340138 Ry estimated scf accuracy < 0.00000169 Ry iteration # 38 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-09, avg # of iterations = 4.0 negative rho (up, down): 0.193E-04 0.000E+00 PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.000007877592513923961,-0.000001841416610662579) 0.8660254037844539 Electronic Dipole per cell (Ry a.u.) -0.41257927846228704 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS Expectation value of exp(iGx): (0.0000072836035638733735,-5.750476439578095E-7) 0.8660254037845 Electronic Dipole per cell (Ry a.u.) -0.1415582818385878 Ionic Dipole per cell (Ry a.u.) 0. PAY ATTENTION: EL FIELD AND OCCUPATIONS