Program PWSCF v.6.4.1 starts on 6Oct2019 at 11:40:32 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes 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 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 376 124 37 79084 15212 2491 Max 377 125 38 79109 15243 2510 Sum 1507 499 151 316389 60933 10017 bravais-lattice index = 4 lattice parameter (alat) = 6.0296 a.u. unit-cell volume = 1273.5574 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 17 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.0300 number of iterations used = 12 local-TF mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 6.029606 celldm(2)= 0.000000 celldm(3)= 6.708433 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 6.708433 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.149066 ) PseudoPot. # 1 for W read from file: /home/dell/QuantumEspresso/Work/Poten/W.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8869484f3130ddc9491bdd5c3b5b8926 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1273 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /home/dell/QuantumEspresso/Work/Poten/S.pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 5edd271025c01b46cb97e5f75e6e1ffa Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1151 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 W 14.00 183.84000 W ( 1.00) S 6.00 32.06500 S ( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( -0.0000006 0.5773506 3.3383589 ) 2 S tau( 2) = ( 0.5000006 0.2886750 3.8313634 ) 3 S tau( 3) = ( 0.5000006 0.2886750 2.8453542 ) number of k points= 65 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032000 k( 2) = ( 0.0000000 0.0461880 0.0000000), wk = 0.0192000 k( 3) = ( 0.0000000 0.0923760 0.0000000), wk = 0.0192000 k( 4) = ( 0.0000000 0.1385641 0.0000000), wk = 0.0192000 k( 5) = ( 0.0000000 0.1847521 0.0000000), wk = 0.0192000 k( 6) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0192000 k( 7) = ( 0.0000000 0.2771281 0.0000000), wk = 0.0192000 k( 8) = ( 0.0000000 0.3233162 0.0000000), wk = 0.0192000 k( 9) = ( 0.0000000 0.3695042 0.0000000), wk = 0.0192000 k( 10) = ( 0.0000000 0.4156922 0.0000000), wk = 0.0192000 k( 11) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0192000 k( 12) = ( 0.0000000 0.5080682 0.0000000), wk = 0.0192000 k( 13) = ( 0.0000000 0.5542563 0.0000000), wk = 0.0192000 k( 14) = ( 0.0400000 0.0692820 0.0000000), wk = 0.0192000 k( 15) = ( 0.0400000 0.1154701 0.0000000), wk = 0.0384000 k( 16) = ( 0.0400000 0.1616581 0.0000000), wk = 0.0384000 k( 17) = ( 0.0400000 0.2078461 0.0000000), wk = 0.0384000 k( 18) = ( 0.0400000 0.2540341 0.0000000), wk = 0.0384000 k( 19) = ( 0.0400000 0.3002221 0.0000000), wk = 0.0384000 k( 20) = ( 0.0400000 0.3464102 0.0000000), wk = 0.0384000 k( 21) = ( 0.0400000 0.3925982 0.0000000), wk = 0.0384000 k( 22) = ( 0.0400000 0.4387862 0.0000000), wk = 0.0384000 k( 23) = ( 0.0400000 0.4849742 0.0000000), wk = 0.0384000 k( 24) = ( 0.0400000 0.5311622 0.0000000), wk = 0.0384000 k( 25) = ( 0.0400000 0.5773503 0.0000000), wk = 0.0192000 k( 26) = ( 0.0800000 0.1385641 0.0000000), wk = 0.0192000 k( 27) = ( 0.0800000 0.1847521 0.0000000), wk = 0.0384000 k( 28) = ( 0.0800000 0.2309401 0.0000000), wk = 0.0384000 k( 29) = ( 0.0800000 0.2771281 0.0000000), wk = 0.0384000 k( 30) = ( 0.0800000 0.3233162 0.0000000), wk = 0.0384000 k( 31) = ( 0.0800000 0.3695042 0.0000000), wk = 0.0384000 k( 32) = ( 0.0800000 0.4156922 0.0000000), wk = 0.0384000 k( 33) = ( 0.0800000 0.4618802 0.0000000), wk = 0.0384000 k( 34) = ( 0.0800000 0.5080682 0.0000000), wk = 0.0384000 k( 35) = ( 0.0800000 0.5542563 0.0000000), wk = 0.0384000 k( 36) = ( 0.1200000 0.2078461 0.0000000), wk = 0.0192000 k( 37) = ( 0.1200000 0.2540341 0.0000000), wk = 0.0384000 k( 38) = ( 0.1200000 0.3002221 0.0000000), wk = 0.0384000 k( 39) = ( 0.1200000 0.3464102 0.0000000), wk = 0.0384000 k( 40) = ( 0.1200000 0.3925982 0.0000000), wk = 0.0384000 k( 41) = ( 0.1200000 0.4387862 0.0000000), wk = 0.0384000 k( 42) = ( 0.1200000 0.4849742 0.0000000), wk = 0.0384000 k( 43) = ( 0.1200000 0.5311622 0.0000000), wk = 0.0384000 k( 44) = ( 0.1200000 0.5773503 0.0000000), wk = 0.0192000 k( 45) = ( 0.1600000 0.2771281 0.0000000), wk = 0.0192000 k( 46) = ( 0.1600000 0.3233162 0.0000000), wk = 0.0384000 k( 47) = ( 0.1600000 0.3695042 0.0000000), wk = 0.0384000 k( 48) = ( 0.1600000 0.4156922 0.0000000), wk = 0.0384000 k( 49) = ( 0.1600000 0.4618802 0.0000000), wk = 0.0384000 k( 50) = ( 0.1600000 0.5080682 0.0000000), wk = 0.0384000 k( 51) = ( 0.1600000 0.5542563 0.0000000), wk = 0.0384000 k( 52) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0192000 k( 53) = ( 0.2000000 0.3925982 0.0000000), wk = 0.0384000 k( 54) = ( 0.2000000 0.4387862 0.0000000), wk = 0.0384000 k( 55) = ( 0.2000000 0.4849742 0.0000000), wk = 0.0384000 k( 56) = ( 0.2000000 0.5311622 0.0000000), wk = 0.0384000 k( 57) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0192000 k( 58) = ( 0.2400000 0.4156922 0.0000000), wk = 0.0192000 k( 59) = ( 0.2400000 0.4618802 0.0000000), wk = 0.0384000 k( 60) = ( 0.2400000 0.5080682 0.0000000), wk = 0.0384000 k( 61) = ( 0.2400000 0.5542563 0.0000000), wk = 0.0384000 k( 62) = ( 0.2800000 0.4849742 0.0000000), wk = 0.0192000 k( 63) = ( 0.2800000 0.5311622 0.0000000), wk = 0.0384000 k( 64) = ( 0.2800000 0.5773503 0.0000000), wk = 0.0192000 k( 65) = ( 0.3200000 0.5542563 0.0000000), wk = 0.0192000 Dense grid: 316389 G-vectors FFT dimensions: ( 48, 48, 320) Smooth grid: 60933 G-vectors FFT dimensions: ( 27, 27, 192) Estimated max dynamical RAM per process > 340.80 MB Estimated total dynamical RAM > 1.33 GB Initial potential from superposition of free atoms starting charge 25.99938, renormalised to 26.00000 negative rho (up, down): 1.481E-04 0.000E+00 Starting wfcs are 21 randomized atomic wfcs total cpu time spent up to now is 11.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.0 negative rho (up, down): 1.028E-04 0.000E+00 total cpu time spent up to now is 24.0 secs total energy = -200.00474109 Ry Harris-Foulkes estimate = -200.00628356 Ry estimated scf accuracy < 0.10142333 Ry iteration # 2 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 1.0 negative rho (up, down): 8.896E-03 0.000E+00 total cpu time spent up to now is 29.4 secs total energy = -199.98623593 Ry Harris-Foulkes estimate = -200.00537768 Ry estimated scf accuracy < 0.09922466 Ry iteration # 3 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 1.0 negative rho (up, down): 1.892E-02 0.000E+00 total cpu time spent up to now is 34.8 secs total energy = -199.97421157 Ry Harris-Foulkes estimate = -199.98849935 Ry estimated scf accuracy < 0.04827569 Ry iteration # 4 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.0 negative rho (up, down): 1.644E-02 0.000E+00 total cpu time spent up to now is 40.2 secs total energy = -199.97780738 Ry Harris-Foulkes estimate = -199.97680201 Ry estimated scf accuracy < 0.02220697 Ry iteration # 5 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 1.0 negative rho (up, down): 4.997E-02 0.000E+00 total cpu time spent up to now is 45.7 secs total energy = -199.95380436 Ry Harris-Foulkes estimate = -199.97803484 Ry estimated scf accuracy < 0.02287415 Ry iteration # 6 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 2.0 negative rho (up, down): 6.486E-02 0.000E+00 total cpu time spent up to now is 51.7 secs total energy = -199.94724114 Ry Harris-Foulkes estimate = -199.95623384 Ry estimated scf accuracy < 0.00412411 Ry iteration # 7 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 2.6 negative rho (up, down): 7.325E-02 0.000E+00 total cpu time spent up to now is 58.9 secs total energy = -199.94363963 Ry Harris-Foulkes estimate = -199.94774293 Ry estimated scf accuracy < 0.00293856 Ry iteration # 8 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.0 negative rho (up, down): 1.599E-01 0.000E+00 total cpu time spent up to now is 64.8 secs total energy = -199.89521283 Ry Harris-Foulkes estimate = -199.94371125 Ry estimated scf accuracy < 0.00351236 Ry iteration # 9 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 3.0 negative rho (up, down): 1.557E-01 0.000E+00 total cpu time spent up to now is 72.5 secs total energy = -199.90178825 Ry Harris-Foulkes estimate = -199.89764457 Ry estimated scf accuracy < 0.00185892 Ry iteration # 10 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 1.0 negative rho (up, down): 1.359E-01 0.000E+00 total cpu time spent up to now is 79.5 secs total energy = -199.91313755 Ry Harris-Foulkes estimate = -199.90180483 Ry estimated scf accuracy < 0.00179784 Ry iteration # 11 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.0 negative rho (up, down): 1.500E-01 0.000E+00 total cpu time spent up to now is 85.6 secs total energy = -199.90795571 Ry Harris-Foulkes estimate = -199.91329406 Ry estimated scf accuracy < 0.00280111 Ry iteration # 12 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.0 negative rho (up, down): 1.551E-01 0.000E+00 total cpu time spent up to now is 91.3 secs total energy = -199.90759654 Ry Harris-Foulkes estimate = -199.90804468 Ry estimated scf accuracy < 0.00322083 Ry iteration # 13 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 1.1 negative rho (up, down): 1.443E-01 0.000E+00 total cpu time spent up to now is 97.7 secs total energy = -199.91520937 Ry Harris-Foulkes estimate = -199.90762767 Ry estimated scf accuracy < 0.00324341 Ry iteration # 14 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 1.0 negative rho (up, down): 3.168E-01 0.000E+00 total cpu time spent up to now is 104.4 secs total energy = -199.84342784 Ry Harris-Foulkes estimate = -199.91524069 Ry estimated scf accuracy < 0.00324731 Ry iteration # 15 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.6 negative rho (up, down): 4.593E-01 0.000E+00 total cpu time spent up to now is 115.1 secs total energy = -199.84201584 Ry Harris-Foulkes estimate = -199.85629437 Ry estimated scf accuracy < 0.02361987 Ry iteration # 16 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 6.4 negative rho (up, down): 3.466E-01 0.000E+00 total cpu time spent up to now is 126.4 secs total energy = -199.85689865 Ry Harris-Foulkes estimate = -199.88012980 Ry estimated scf accuracy < 0.39652236 Ry iteration # 17 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.1 negative rho (up, down): 3.277E-01 0.000E+00 total cpu time spent up to now is 137.1 secs total energy = -199.88635215 Ry Harris-Foulkes estimate = -199.87483066 Ry estimated scf accuracy < 0.09358290 Ry iteration # 18 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.0 negative rho (up, down): 3.051E-01 0.000E+00 total cpu time spent up to now is 143.5 secs total energy = -199.89902345 Ry Harris-Foulkes estimate = -199.88641841 Ry estimated scf accuracy < 0.09719221 Ry iteration # 19 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.6 negative rho (up, down): 2.983E-01 0.000E+00 total cpu time spent up to now is 149.9 secs total energy = -199.91189766 Ry Harris-Foulkes estimate = -199.89911613 Ry estimated scf accuracy < 0.09941130 Ry iteration # 20 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.7 negative rho (up, down): 2.917E-01 0.000E+00 total cpu time spent up to now is 156.6 secs total energy = -199.92711630 Ry Harris-Foulkes estimate = -199.91225717 Ry estimated scf accuracy < 0.12871987 Ry iteration # 21 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 2.445E-01 0.000E+00 total cpu time spent up to now is 163.4 secs total energy = -199.94809177 Ry Harris-Foulkes estimate = -199.92778224 Ry estimated scf accuracy < 0.17801088 Ry iteration # 22 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.4 negative rho (up, down): 3.450E-01 0.000E+00 total cpu time spent up to now is 173.4 secs total energy = -199.95101811 Ry Harris-Foulkes estimate = -199.94966648 Ry estimated scf accuracy < 0.12546389 Ry iteration # 23 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.0 negative rho (up, down): 2.606E-01 0.000E+00 total cpu time spent up to now is 184.1 secs total energy = -200.04024188 Ry Harris-Foulkes estimate = -200.01259728 Ry estimated scf accuracy < 1.74524501 Ry iteration # 24 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 2.228E-01 0.000E+00 total cpu time spent up to now is 195.1 secs total energy = -200.08587606 Ry Harris-Foulkes estimate = -200.04660570 Ry estimated scf accuracy < 0.98743165 Ry iteration # 25 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.788E-01 0.000E+00 total cpu time spent up to now is 203.9 secs total energy = -200.08867803 Ry Harris-Foulkes estimate = -200.08640229 Ry estimated scf accuracy < 1.13701880 Ry iteration # 26 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.6 negative rho (up, down): 2.050E-01 0.000E+00 total cpu time spent up to now is 212.4 secs total energy = -200.11866205 Ry Harris-Foulkes estimate = -200.08951269 Ry estimated scf accuracy < 0.93426102 Ry iteration # 27 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 2.520E-01 0.000E+00 total cpu time spent up to now is 221.7 secs total energy = -200.05090319 Ry Harris-Foulkes estimate = -200.12495911 Ry estimated scf accuracy < 1.78052735 Ry iteration # 28 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 2.902E-01 0.000E+00 total cpu time spent up to now is 232.1 secs total energy = -200.00631845 Ry Harris-Foulkes estimate = -200.05442585 Ry estimated scf accuracy < 1.19294429 Ry iteration # 29 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.8 negative rho (up, down): 3.296E-01 0.000E+00 total cpu time spent up to now is 240.4 secs total energy = -199.95764010 Ry Harris-Foulkes estimate = -200.00666247 Ry estimated scf accuracy < 1.12633433 Ry iteration # 30 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.1 negative rho (up, down): 3.579E-01 0.000E+00 total cpu time spent up to now is 250.8 secs total energy = -199.98355571 Ry Harris-Foulkes estimate = -199.95837723 Ry estimated scf accuracy < 0.93613883 Ry iteration # 31 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.3 negative rho (up, down): 4.189E-01 0.000E+00 total cpu time spent up to now is 260.7 secs total energy = -199.89086491 Ry Harris-Foulkes estimate = -199.99224835 Ry estimated scf accuracy < 1.98158011 Ry iteration # 32 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.0 negative rho (up, down): 4.478E-01 0.000E+00 total cpu time spent up to now is 273.5 secs total energy = -199.91909118 Ry Harris-Foulkes estimate = -199.90451842 Ry estimated scf accuracy < 0.87201845 Ry iteration # 33 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.9 negative rho (up, down): 4.658E-01 0.000E+00 total cpu time spent up to now is 283.9 secs total energy = -200.06145699 Ry Harris-Foulkes estimate = -199.92126960 Ry estimated scf accuracy < 1.24699828 Ry iteration # 34 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 6.4 negative rho (up, down): 6.390E-01 0.000E+00 total cpu time spent up to now is 295.4 secs total energy = -200.37514116 Ry Harris-Foulkes estimate = -200.21557044 Ry estimated scf accuracy < 18.84905155 Ry iteration # 35 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 8.5 negative rho (up, down): 1.041E+00 0.000E+00 total cpu time spent up to now is 309.1 secs total energy = -201.00574167 Ry Harris-Foulkes estimate = -200.46245931 Ry estimated scf accuracy < 68.20171025 Ry iteration # 36 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 12.0 negative rho (up, down): 2.253E+00 0.000E+00 total cpu time spent up to now is 325.2 secs total energy = -202.37472523 Ry Harris-Foulkes estimate = -201.39150419 Ry estimated scf accuracy < 379.55188277 Ry iteration # 37 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 8.7 negative rho (up, down): 4.638E+00 0.000E+00 total cpu time spent up to now is 341.9 secs total energy = -198.35730506 Ry Harris-Foulkes estimate = -202.63414124 Ry estimated scf accuracy < 798.01900470 Ry iteration # 38 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 11.0 negative rho (up, down): 5.309E+00 0.000E+00 total cpu time spent up to now is 361.1 secs total energy = -200.44163218 Ry Harris-Foulkes estimate = -200.08613489 Ry estimated scf accuracy < 63.46304126 Ry iteration # 39 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.4 negative rho (up, down): 6.509E+00 0.000E+00 total cpu time spent up to now is 375.9 secs total energy = -196.82317830 Ry Harris-Foulkes estimate = -200.59587324 Ry estimated scf accuracy < 186.72437831 Ry iteration # 40 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 9.0 negative rho (up, down): 6.368E+00 0.000E+00 total cpu time spent up to now is 391.7 secs total energy = -199.29053043 Ry Harris-Foulkes estimate = -199.27732204 Ry estimated scf accuracy < 1.90824579 Ry iteration # 41 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.1 negative rho (up, down): 6.233E+00 0.000E+00 total cpu time spent up to now is 398.8 secs total energy = -199.31740272 Ry Harris-Foulkes estimate = -199.29095939 Ry estimated scf accuracy < 2.05071822 Ry iteration # 42 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 6.095E+00 0.000E+00 total cpu time spent up to now is 405.9 secs total energy = -199.34409854 Ry Harris-Foulkes estimate = -199.31776062 Ry estimated scf accuracy < 2.23747022 Ry iteration # 43 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 5.963E+00 0.000E+00 total cpu time spent up to now is 413.8 secs total energy = -199.35660028 Ry Harris-Foulkes estimate = -199.34436788 Ry estimated scf accuracy < 2.36539926 Ry iteration # 44 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.5 negative rho (up, down): 5.977E+00 0.000E+00 total cpu time spent up to now is 420.8 secs total energy = -199.38119338 Ry Harris-Foulkes estimate = -199.35682039 Ry estimated scf accuracy < 2.46907286 Ry iteration # 45 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 5.545E+00 0.000E+00 total cpu time spent up to now is 430.5 secs total energy = -199.57848745 Ry Harris-Foulkes estimate = -199.39650378 Ry estimated scf accuracy < 4.93931456 Ry iteration # 46 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.1 negative rho (up, down): 5.639E+00 0.000E+00 total cpu time spent up to now is 442.8 secs total energy = -199.83337770 Ry Harris-Foulkes estimate = -199.64266819 Ry estimated scf accuracy < 13.70796704 Ry iteration # 47 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.5 negative rho (up, down): 6.195E+00 0.000E+00 total cpu time spent up to now is 455.4 secs total energy = -199.31481142 Ry Harris-Foulkes estimate = -199.90901471 Ry estimated scf accuracy < 41.98504205 Ry iteration # 48 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.4 negative rho (up, down): 6.309E+00 0.000E+00 total cpu time spent up to now is 470.2 secs total energy = -199.42412715 Ry Harris-Foulkes estimate = -199.50646399 Ry estimated scf accuracy < 8.25925941 Ry iteration # 49 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 5.529E+00 0.000E+00 total cpu time spent up to now is 481.2 secs total energy = -199.22636585 Ry Harris-Foulkes estimate = -199.43586363 Ry estimated scf accuracy < 5.15051544 Ry iteration # 50 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.4 negative rho (up, down): 5.778E+00 0.000E+00 total cpu time spent up to now is 496.0 secs total energy = -199.36678948 Ry Harris-Foulkes estimate = -199.47960512 Ry estimated scf accuracy < 0.41507944 Ry iteration # 51 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.7 negative rho (up, down): 5.184E+00 0.000E+00 total cpu time spent up to now is 511.2 secs total energy = -198.45510552 Ry Harris-Foulkes estimate = -199.72070424 Ry estimated scf accuracy < 18.45629073 Ry iteration # 52 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 7.2 negative rho (up, down): 4.670E+00 0.000E+00 total cpu time spent up to now is 527.6 secs total energy = -199.64793790 Ry Harris-Foulkes estimate = -199.54212868 Ry estimated scf accuracy < 0.43920584 Ry iteration # 53 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.5 negative rho (up, down): 4.423E+00 0.000E+00 total cpu time spent up to now is 539.8 secs total energy = -199.69598983 Ry Harris-Foulkes estimate = -199.69595742 Ry estimated scf accuracy < 2.15047498 Ry iteration # 54 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 4.672E+00 0.000E+00 total cpu time spent up to now is 551.8 secs total energy = -199.55564579 Ry Harris-Foulkes estimate = -199.73176612 Ry estimated scf accuracy < 0.70500592 Ry iteration # 55 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 6.1 negative rho (up, down): 3.957E+00 0.000E+00 total cpu time spent up to now is 566.4 secs total energy = -199.68717627 Ry Harris-Foulkes estimate = -199.60069927 Ry estimated scf accuracy < 2.46526301 Ry iteration # 56 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 7.9 negative rho (up, down): 3.839E+00 0.000E+00 total cpu time spent up to now is 581.8 secs total energy = -199.75936375 Ry Harris-Foulkes estimate = -199.76427262 Ry estimated scf accuracy < 1.15451878 Ry iteration # 57 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 6.4 negative rho (up, down): 4.021E+00 0.000E+00 total cpu time spent up to now is 594.5 secs total energy = -199.70767647 Ry Harris-Foulkes estimate = -199.82873486 Ry estimated scf accuracy < 6.30462843 Ry iteration # 58 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 5.6 negative rho (up, down): 2.966E+00 0.000E+00 total cpu time spent up to now is 607.1 secs total energy = -199.38165465 Ry Harris-Foulkes estimate = -199.74173509 Ry estimated scf accuracy < 7.43360934 Ry iteration # 59 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 10.6 negative rho (up, down): 2.434E+00 0.000E+00 total cpu time spent up to now is 623.5 secs total energy = -201.81318169 Ry Harris-Foulkes estimate = -200.51435047 Ry estimated scf accuracy < 2.84077899 Ry iteration # 60 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.8 negative rho (up, down): 2.732E+00 0.000E+00 total cpu time spent up to now is 639.5 secs total energy = -201.01543160 Ry Harris-Foulkes estimate = -210.40154812 Ry estimated scf accuracy < 2216.18159925 Ry iteration # 61 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 13.5 negative rho (up, down): 4.294E+00 0.000E+00 total cpu time spent up to now is 656.6 secs total energy = -197.33962345 Ry Harris-Foulkes estimate = -203.13672421 Ry estimated scf accuracy < 681.14003910 Ry iteration # 62 ecut= 50.00 Ry beta= 0.03 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 = 6.91E-06, avg # of iterations = 13.0 negative rho (up, down): 2.093E+00 0.000E+00 total cpu time spent up to now is 674.4 secs total energy = -197.95357885 Ry Harris-Foulkes estimate = -201.18522473 Ry estimated scf accuracy < 12.56081040 Ry iteration # 63 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 9.9 negative rho (up, down): 2.610E+00 0.000E+00 total cpu time spent up to now is 691.3 secs total energy = -199.61336545 Ry Harris-Foulkes estimate = -200.10469939 Ry estimated scf accuracy < 4.92658470 Ry iteration # 64 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 8.8 negative rho (up, down): 2.189E+00 0.000E+00 total cpu time spent up to now is 706.4 secs total energy = -199.97916509 Ry Harris-Foulkes estimate = -200.00651970 Ry estimated scf accuracy < 1.06179746 Ry iteration # 65 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.7 negative rho (up, down): 2.525E+00 0.000E+00 total cpu time spent up to now is 721.1 secs total energy = -199.96107421 Ry Harris-Foulkes estimate = -200.00174575 Ry estimated scf accuracy < 1.05410173 Ry iteration # 66 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 2.527E+00 0.000E+00 total cpu time spent up to now is 733.3 secs total energy = -200.01801133 Ry Harris-Foulkes estimate = -199.98503505 Ry estimated scf accuracy < 0.90747611 Ry iteration # 67 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.1 negative rho (up, down): 2.688E+00 0.000E+00 total cpu time spent up to now is 744.5 secs total energy = -200.05592718 Ry Harris-Foulkes estimate = -200.02354230 Ry estimated scf accuracy < 0.90389661 Ry iteration # 68 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.4 negative rho (up, down): 2.355E+00 0.000E+00 total cpu time spent up to now is 755.1 secs total energy = -199.92832350 Ry Harris-Foulkes estimate = -200.06149394 Ry estimated scf accuracy < 1.20746707 Ry iteration # 69 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.1 negative rho (up, down): 2.489E+00 0.000E+00 total cpu time spent up to now is 768.5 secs total energy = -200.00258302 Ry Harris-Foulkes estimate = -199.98693066 Ry estimated scf accuracy < 0.71463730 Ry iteration # 70 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.4 negative rho (up, down): 2.119E+00 0.000E+00 total cpu time spent up to now is 780.4 secs total energy = -200.00185177 Ry Harris-Foulkes estimate = -200.03518286 Ry estimated scf accuracy < 1.21491361 Ry iteration # 71 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.8 negative rho (up, down): 2.189E+00 0.000E+00 total cpu time spent up to now is 794.2 secs total energy = -199.99740736 Ry Harris-Foulkes estimate = -200.02742140 Ry estimated scf accuracy < 1.26961397 Ry iteration # 72 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.6 negative rho (up, down): 2.270E+00 0.000E+00 total cpu time spent up to now is 805.7 secs total energy = -199.99782886 Ry Harris-Foulkes estimate = -200.00379030 Ry estimated scf accuracy < 1.48968839 Ry iteration # 73 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 1.881E+00 0.000E+00 total cpu time spent up to now is 816.8 secs total energy = -199.93553219 Ry Harris-Foulkes estimate = -200.01719364 Ry estimated scf accuracy < 1.90836472 Ry iteration # 74 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.0 negative rho (up, down): 1.401E+00 0.000E+00 total cpu time spent up to now is 829.7 secs total energy = -200.15253257 Ry Harris-Foulkes estimate = -200.04221295 Ry estimated scf accuracy < 0.05405883 Ry iteration # 75 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 8.3 negative rho (up, down): 1.414E+00 0.000E+00 total cpu time spent up to now is 847.0 secs total energy = -197.57314712 Ry Harris-Foulkes estimate = -203.07404444 Ry estimated scf accuracy < 1033.73745302 Ry iteration # 76 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 12.8 negative rho (up, down): 1.590E+00 0.000E+00 total cpu time spent up to now is 864.1 secs total energy = -200.29503292 Ry Harris-Foulkes estimate = -200.31850270 Ry estimated scf accuracy < 20.37241218 Ry iteration # 77 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 6.3 negative rho (up, down): 1.734E+00 0.000E+00 total cpu time spent up to now is 878.5 secs total energy = -199.93741062 Ry Harris-Foulkes estimate = -200.33862897 Ry estimated scf accuracy < 25.67210725 Ry iteration # 78 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 7.9 negative rho (up, down): 1.735E+00 0.000E+00 total cpu time spent up to now is 895.3 secs total energy = -200.09324495 Ry Harris-Foulkes estimate = -200.24234453 Ry estimated scf accuracy < 14.13294355 Ry iteration # 79 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 6.1 negative rho (up, down): 1.653E+00 0.000E+00 total cpu time spent up to now is 909.8 secs total energy = -199.57835697 Ry Harris-Foulkes estimate = -200.12784562 Ry estimated scf accuracy < 6.25269233 Ry iteration # 80 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 8.6 negative rho (up, down): 1.619E+00 0.000E+00 total cpu time spent up to now is 927.4 secs total energy = -200.02836964 Ry Harris-Foulkes estimate = -200.44160613 Ry estimated scf accuracy < 2.05492541 Ry iteration # 81 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 7.2 negative rho (up, down): 1.548E+00 0.000E+00 total cpu time spent up to now is 941.5 secs total energy = -200.23527233 Ry Harris-Foulkes estimate = -200.10615072 Ry estimated scf accuracy < 0.58326938 Ry iteration # 82 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.7 negative rho (up, down): 1.502E+00 0.000E+00 total cpu time spent up to now is 953.5 secs total energy = -200.20903682 Ry Harris-Foulkes estimate = -200.26514677 Ry estimated scf accuracy < 1.19113954 Ry iteration # 83 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.478E+00 0.000E+00 total cpu time spent up to now is 961.9 secs total energy = -200.48060266 Ry Harris-Foulkes estimate = -200.21220970 Ry estimated scf accuracy < 0.98604576 Ry iteration # 84 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.3 negative rho (up, down): 1.424E+00 0.000E+00 total cpu time spent up to now is 973.0 secs total energy = -200.26138986 Ry Harris-Foulkes estimate = -200.50653363 Ry estimated scf accuracy < 1.68980595 Ry iteration # 85 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.3 negative rho (up, down): 1.396E+00 0.000E+00 total cpu time spent up to now is 984.0 secs total energy = -200.27853828 Ry Harris-Foulkes estimate = -200.28189397 Ry estimated scf accuracy < 1.14004819 Ry iteration # 86 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.346E+00 0.000E+00 total cpu time spent up to now is 993.5 secs total energy = -200.13943023 Ry Harris-Foulkes estimate = -200.27955458 Ry estimated scf accuracy < 1.05223733 Ry iteration # 87 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 1.315E+00 0.000E+00 total cpu time spent up to now is 1006.1 secs total energy = -200.18764417 Ry Harris-Foulkes estimate = -200.16459206 Ry estimated scf accuracy < 0.59561602 Ry iteration # 88 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.1 negative rho (up, down): 1.271E+00 0.000E+00 total cpu time spent up to now is 1014.8 secs total energy = -199.91517168 Ry Harris-Foulkes estimate = -200.18801701 Ry estimated scf accuracy < 0.64810221 Ry iteration # 89 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 9.2 negative rho (up, down): 1.846E+00 0.000E+00 total cpu time spent up to now is 1032.9 secs total energy = -197.97053469 Ry Harris-Foulkes estimate = -201.02590040 Ry estimated scf accuracy < 189.84678083 Ry iteration # 90 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 10.7 negative rho (up, down): 1.837E+00 0.000E+00 total cpu time spent up to now is 1051.7 secs total energy = -199.97966024 Ry Harris-Foulkes estimate = -199.97965145 Ry estimated scf accuracy < 0.44856078 Ry iteration # 91 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 1.5 negative rho (up, down): 1.771E+00 0.000E+00 total cpu time spent up to now is 1058.9 secs total energy = -199.89065182 Ry Harris-Foulkes estimate = -199.97970926 Ry estimated scf accuracy < 0.41673319 Ry iteration # 92 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.8 negative rho (up, down): 1.733E+00 0.000E+00 total cpu time spent up to now is 1074.0 secs total energy = -199.99562359 Ry Harris-Foulkes estimate = -200.01585950 Ry estimated scf accuracy < 0.41532955 Ry iteration # 93 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 1.699E+00 0.000E+00 total cpu time spent up to now is 1085.9 secs total energy = -199.99411588 Ry Harris-Foulkes estimate = -200.00998870 Ry estimated scf accuracy < 0.52669860 Ry iteration # 94 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.660E+00 0.000E+00 total cpu time spent up to now is 1097.1 secs total energy = -200.05348945 Ry Harris-Foulkes estimate = -200.01039328 Ry estimated scf accuracy < 0.49251222 Ry iteration # 95 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.3 negative rho (up, down): 1.645E+00 0.000E+00 total cpu time spent up to now is 1112.4 secs total energy = -200.04075867 Ry Harris-Foulkes estimate = -200.11166858 Ry estimated scf accuracy < 5.27071478 Ry iteration # 96 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.3 negative rho (up, down): 1.639E+00 0.000E+00 total cpu time spent up to now is 1125.9 secs total energy = -200.02651606 Ry Harris-Foulkes estimate = -200.05938123 Ry estimated scf accuracy < 2.00974051 Ry iteration # 97 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.4 negative rho (up, down): 1.663E+00 0.000E+00 total cpu time spent up to now is 1139.1 secs total energy = -200.11925785 Ry Harris-Foulkes estimate = -200.04569174 Ry estimated scf accuracy < 1.13487988 Ry iteration # 98 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.2 negative rho (up, down): 1.875E+00 0.000E+00 total cpu time spent up to now is 1153.5 secs total energy = -200.14907131 Ry Harris-Foulkes estimate = -200.24905042 Ry estimated scf accuracy < 14.71329198 Ry iteration # 99 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.7 negative rho (up, down): 2.049E+00 0.000E+00 total cpu time spent up to now is 1168.0 secs total energy = -199.85847986 Ry Harris-Foulkes estimate = -200.18208045 Ry estimated scf accuracy < 15.29408983 Ry iteration #100 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.0 negative rho (up, down): 2.066E+00 0.000E+00 total cpu time spent up to now is 1182.0 secs total energy = -199.93849407 Ry Harris-Foulkes estimate = -199.97005513 Ry estimated scf accuracy < 2.00799711 Ry iteration #101 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 2.032E+00 0.000E+00 total cpu time spent up to now is 1191.9 secs total energy = -199.88000277 Ry Harris-Foulkes estimate = -199.94198041 Ry estimated scf accuracy < 1.19709873 Ry iteration #102 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.2 negative rho (up, down): 1.940E+00 0.000E+00 total cpu time spent up to now is 1205.0 secs total energy = -199.92068224 Ry Harris-Foulkes estimate = -199.92668711 Ry estimated scf accuracy < 0.04161067 Ry iteration #103 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.3 negative rho (up, down): 1.900E+00 0.000E+00 total cpu time spent up to now is 1217.9 secs total energy = -199.93508766 Ry Harris-Foulkes estimate = -199.92825094 Ry estimated scf accuracy < 0.12188288 Ry iteration #104 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 1.868E+00 0.000E+00 total cpu time spent up to now is 1228.3 secs total energy = -199.94732092 Ry Harris-Foulkes estimate = -199.93957266 Ry estimated scf accuracy < 0.18470854 Ry iteration #105 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.8 negative rho (up, down): 1.938E+00 0.000E+00 total cpu time spent up to now is 1236.1 secs total energy = -199.94917762 Ry Harris-Foulkes estimate = -199.94750617 Ry estimated scf accuracy < 0.21173868 Ry iteration #106 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 7.1 negative rho (up, down): 2.090E+00 0.000E+00 total cpu time spent up to now is 1252.4 secs total energy = -200.08361507 Ry Harris-Foulkes estimate = -200.08590161 Ry estimated scf accuracy < 7.72776838 Ry iteration #107 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 5.7 negative rho (up, down): 2.061E+00 0.000E+00 total cpu time spent up to now is 1264.8 secs total energy = -199.22937455 Ry Harris-Foulkes estimate = -200.08634405 Ry estimated scf accuracy < 9.42918857 Ry iteration #108 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 8.7 negative rho (up, down): 2.069E+00 0.000E+00 total cpu time spent up to now is 1280.0 secs total energy = -199.83831423 Ry Harris-Foulkes estimate = -199.95279631 Ry estimated scf accuracy < 0.34638943 Ry iteration #109 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.1 negative rho (up, down): 1.978E+00 0.000E+00 total cpu time spent up to now is 1291.3 secs total energy = -199.88480795 Ry Harris-Foulkes estimate = -199.90399923 Ry estimated scf accuracy < 0.28615562 Ry iteration #110 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 5.5 negative rho (up, down): 1.924E+00 0.000E+00 total cpu time spent up to now is 1303.2 secs total energy = -199.91178025 Ry Harris-Foulkes estimate = -199.93476032 Ry estimated scf accuracy < 0.16321490 Ry iteration #111 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.9 negative rho (up, down): 1.952E+00 0.000E+00 total cpu time spent up to now is 1313.6 secs total energy = -199.94450580 Ry Harris-Foulkes estimate = -199.93742007 Ry estimated scf accuracy < 0.18334277 Ry iteration #112 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.3 negative rho (up, down): 2.001E+00 0.000E+00 total cpu time spent up to now is 1328.3 secs total energy = -199.93565875 Ry Harris-Foulkes estimate = -200.00752838 Ry estimated scf accuracy < 3.68653077 Ry iteration #113 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 1.980E+00 0.000E+00 total cpu time spent up to now is 1339.2 secs total energy = -199.87653517 Ry Harris-Foulkes estimate = -199.94760602 Ry estimated scf accuracy < 1.58727483 Ry iteration #114 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 1.965E+00 0.000E+00 total cpu time spent up to now is 1353.1 secs total energy = -199.92002420 Ry Harris-Foulkes estimate = -199.90924149 Ry estimated scf accuracy < 0.19420075 Ry iteration #115 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.959E+00 0.000E+00 total cpu time spent up to now is 1364.0 secs total energy = -199.94179062 Ry Harris-Foulkes estimate = -199.92206826 Ry estimated scf accuracy < 0.40663653 Ry iteration #116 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.993E+00 0.000E+00 total cpu time spent up to now is 1374.4 secs total energy = -199.94125415 Ry Harris-Foulkes estimate = -199.95652247 Ry estimated scf accuracy < 1.51808804 Ry iteration #117 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.982E+00 0.000E+00 total cpu time spent up to now is 1385.7 secs total energy = -199.88912025 Ry Harris-Foulkes estimate = -199.94368120 Ry estimated scf accuracy < 0.99973486 Ry iteration #118 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.8 negative rho (up, down): 1.967E+00 0.000E+00 total cpu time spent up to now is 1398.2 secs total energy = -199.92927579 Ry Harris-Foulkes estimate = -199.92198860 Ry estimated scf accuracy < 0.07540586 Ry iteration #119 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 1.906E+00 0.000E+00 total cpu time spent up to now is 1409.2 secs total energy = -199.92532131 Ry Harris-Foulkes estimate = -199.93346180 Ry estimated scf accuracy < 0.07884749 Ry iteration #120 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.6 negative rho (up, down): 1.959E+00 0.000E+00 total cpu time spent up to now is 1421.8 secs total energy = -199.92619925 Ry Harris-Foulkes estimate = -199.93377180 Ry estimated scf accuracy < 0.15804388 Ry iteration #121 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.1 negative rho (up, down): 1.845E+00 0.000E+00 total cpu time spent up to now is 1436.7 secs total energy = -199.88024768 Ry Harris-Foulkes estimate = -199.97396904 Ry estimated scf accuracy < 1.07325484 Ry iteration #122 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.9 negative rho (up, down): 1.799E+00 0.000E+00 total cpu time spent up to now is 1451.1 secs total energy = -199.97251363 Ry Harris-Foulkes estimate = -199.94133522 Ry estimated scf accuracy < 0.03464372 Ry iteration #123 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.5 negative rho (up, down): 1.726E+00 0.000E+00 total cpu time spent up to now is 1464.6 secs total energy = -200.00695630 Ry Harris-Foulkes estimate = -200.00203837 Ry estimated scf accuracy < 0.44936178 Ry iteration #124 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 1.694E+00 0.000E+00 total cpu time spent up to now is 1475.4 secs total energy = -200.08174066 Ry Harris-Foulkes estimate = -200.00792967 Ry estimated scf accuracy < 0.48397941 Ry iteration #125 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.5 negative rho (up, down): 1.599E+00 0.000E+00 total cpu time spent up to now is 1488.5 secs total energy = -200.07073966 Ry Harris-Foulkes estimate = -200.09517476 Ry estimated scf accuracy < 1.13291054 Ry iteration #126 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.5 negative rho (up, down): 1.553E+00 0.000E+00 total cpu time spent up to now is 1502.3 secs total energy = -200.06807858 Ry Harris-Foulkes estimate = -200.09181647 Ry estimated scf accuracy < 0.62145995 Ry iteration #127 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.5 negative rho (up, down): 1.491E+00 0.000E+00 total cpu time spent up to now is 1514.6 secs total energy = -200.14879728 Ry Harris-Foulkes estimate = -200.07871971 Ry estimated scf accuracy < 0.38315619 Ry iteration #128 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.9 negative rho (up, down): 1.439E+00 0.000E+00 total cpu time spent up to now is 1525.6 secs total energy = -200.07158686 Ry Harris-Foulkes estimate = -200.15613258 Ry estimated scf accuracy < 0.65207401 Ry iteration #129 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.407E+00 0.000E+00 total cpu time spent up to now is 1537.9 secs total energy = -200.09101411 Ry Harris-Foulkes estimate = -200.08678744 Ry estimated scf accuracy < 0.28746609 Ry iteration #130 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.2 negative rho (up, down): 1.327E+00 0.000E+00 total cpu time spent up to now is 1547.6 secs total energy = -200.15996101 Ry Harris-Foulkes estimate = -200.09172170 Ry estimated scf accuracy < 0.27247701 Ry iteration #131 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.4 negative rho (up, down): 1.289E+00 0.000E+00 total cpu time spent up to now is 1562.7 secs total energy = -200.12359524 Ry Harris-Foulkes estimate = -200.18594570 Ry estimated scf accuracy < 0.77915473 Ry iteration #132 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.4 negative rho (up, down): 1.277E+00 0.000E+00 total cpu time spent up to now is 1574.1 secs total energy = -200.06692306 Ry Harris-Foulkes estimate = -200.13450802 Ry estimated scf accuracy < 0.48234251 Ry iteration #133 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 1.290E+00 0.000E+00 total cpu time spent up to now is 1588.6 secs total energy = -200.08638255 Ry Harris-Foulkes estimate = -200.10123144 Ry estimated scf accuracy < 0.13268761 Ry iteration #134 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.3 negative rho (up, down): 1.258E+00 0.000E+00 total cpu time spent up to now is 1602.6 secs total energy = -200.11413415 Ry Harris-Foulkes estimate = -200.09952210 Ry estimated scf accuracy < 0.05771351 Ry iteration #135 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.4 negative rho (up, down): 1.361E+00 0.000E+00 total cpu time spent up to now is 1617.4 secs total energy = -197.78694080 Ry Harris-Foulkes estimate = -200.49421224 Ry estimated scf accuracy < 36.06812455 Ry iteration #136 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 7.4 negative rho (up, down): 1.349E+00 0.000E+00 total cpu time spent up to now is 1633.6 secs total energy = -200.02184916 Ry Harris-Foulkes estimate = -200.22181910 Ry estimated scf accuracy < 0.88835906 Ry iteration #137 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.0 negative rho (up, down): 1.315E+00 0.000E+00 total cpu time spent up to now is 1646.5 secs total energy = -200.13955119 Ry Harris-Foulkes estimate = -200.12062959 Ry estimated scf accuracy < 0.76098832 Ry iteration #138 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.286E+00 0.000E+00 total cpu time spent up to now is 1657.2 secs total energy = -200.24616702 Ry Harris-Foulkes estimate = -200.16037494 Ry estimated scf accuracy < 0.54860522 Ry iteration #139 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 1.264E+00 0.000E+00 total cpu time spent up to now is 1667.7 secs total energy = -200.25463576 Ry Harris-Foulkes estimate = -200.25944284 Ry estimated scf accuracy < 0.82776133 Ry iteration #140 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.1 negative rho (up, down): 1.195E+00 0.000E+00 total cpu time spent up to now is 1677.2 secs total energy = -200.11918131 Ry Harris-Foulkes estimate = -200.26160486 Ry estimated scf accuracy < 0.73657829 Ry iteration #141 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 1.187E+00 0.000E+00 total cpu time spent up to now is 1689.3 secs total energy = -200.20854406 Ry Harris-Foulkes estimate = -200.15666387 Ry estimated scf accuracy < 0.17506965 Ry iteration #142 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.8 negative rho (up, down): 1.162E+00 0.000E+00 total cpu time spent up to now is 1701.4 secs total energy = -200.24725485 Ry Harris-Foulkes estimate = -200.24041298 Ry estimated scf accuracy < 1.11005443 Ry iteration #143 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 1.134E+00 0.000E+00 total cpu time spent up to now is 1712.8 secs total energy = -200.28132856 Ry Harris-Foulkes estimate = -200.26714025 Ry estimated scf accuracy < 0.65676360 Ry iteration #144 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.126E+00 0.000E+00 total cpu time spent up to now is 1720.9 secs total energy = -200.24177025 Ry Harris-Foulkes estimate = -200.28190062 Ry estimated scf accuracy < 0.57641784 Ry iteration #145 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 1.116E+00 0.000E+00 total cpu time spent up to now is 1732.2 secs total energy = -200.25830957 Ry Harris-Foulkes estimate = -200.25012570 Ry estimated scf accuracy < 0.28625275 Ry iteration #146 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.071E+00 0.000E+00 total cpu time spent up to now is 1741.9 secs total energy = -200.22729230 Ry Harris-Foulkes estimate = -200.26208770 Ry estimated scf accuracy < 0.28625799 Ry iteration #147 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.5 negative rho (up, down): 1.087E+00 0.000E+00 total cpu time spent up to now is 1753.6 secs total energy = -200.24247405 Ry Harris-Foulkes estimate = -200.26101060 Ry estimated scf accuracy < 0.39851282 Ry iteration #148 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 1.072E+00 0.000E+00 total cpu time spent up to now is 1765.4 secs total energy = -200.25257999 Ry Harris-Foulkes estimate = -200.27207217 Ry estimated scf accuracy < 0.13066926 Ry iteration #149 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 1.071E+00 0.000E+00 total cpu time spent up to now is 1774.9 secs total energy = -200.24699935 Ry Harris-Foulkes estimate = -200.25721662 Ry estimated scf accuracy < 0.12217294 Ry iteration #150 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 1.072E+00 0.000E+00 total cpu time spent up to now is 1785.2 secs total energy = -200.25504613 Ry Harris-Foulkes estimate = -200.25347379 Ry estimated scf accuracy < 0.27465486 Ry iteration #151 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.1 negative rho (up, down): 1.108E+00 0.000E+00 total cpu time spent up to now is 1794.0 secs total energy = -200.18543909 Ry Harris-Foulkes estimate = -200.25658719 Ry estimated scf accuracy < 0.47124106 Ry iteration #152 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.0 negative rho (up, down): 1.087E+00 0.000E+00 total cpu time spent up to now is 1806.3 secs total energy = -200.26854283 Ry Harris-Foulkes estimate = -200.29377883 Ry estimated scf accuracy < 0.33668060 Ry iteration #153 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 1.065E+00 0.000E+00 total cpu time spent up to now is 1816.2 secs total energy = -200.27931101 Ry Harris-Foulkes estimate = -200.27736054 Ry estimated scf accuracy < 0.12743911 Ry iteration #154 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.066E+00 0.000E+00 total cpu time spent up to now is 1824.4 secs total energy = -200.26723034 Ry Harris-Foulkes estimate = -200.28121266 Ry estimated scf accuracy < 0.05193558 Ry iteration #155 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.8 negative rho (up, down): 1.065E+00 0.000E+00 total cpu time spent up to now is 1833.9 secs total energy = -200.25911721 Ry Harris-Foulkes estimate = -200.27012908 Ry estimated scf accuracy < 0.06015546 Ry iteration #156 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 1.076E+00 0.000E+00 total cpu time spent up to now is 1845.5 secs total energy = -200.29487727 Ry Harris-Foulkes estimate = -200.28110437 Ry estimated scf accuracy < 0.32605979 Ry iteration #157 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.9 negative rho (up, down): 1.209E+00 0.000E+00 total cpu time spent up to now is 1860.4 secs total energy = -199.75996437 Ry Harris-Foulkes estimate = -200.53015140 Ry estimated scf accuracy < 30.55612423 Ry iteration #158 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 9.5 negative rho (up, down): 1.215E+00 0.000E+00 total cpu time spent up to now is 1876.0 secs total energy = -200.18624250 Ry Harris-Foulkes estimate = -200.16331058 Ry estimated scf accuracy < 0.41601389 Ry iteration #159 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.1 negative rho (up, down): 1.273E+00 0.000E+00 total cpu time spent up to now is 1887.8 secs total energy = -199.95974886 Ry Harris-Foulkes estimate = -200.23371020 Ry estimated scf accuracy < 4.24201884 Ry iteration #160 ecut= 50.00 Ry beta= 0.03 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 = 6.91E-06, avg # of iterations = 7.3 negative rho (up, down): 1.272E+00 0.000E+00 total cpu time spent up to now is 1900.7 secs total energy = -200.11926575 Ry Harris-Foulkes estimate = -200.11355420 Ry estimated scf accuracy < 0.02437272 Ry iteration #161 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.250E+00 0.000E+00 total cpu time spent up to now is 1911.1 secs total energy = -200.15141464 Ry Harris-Foulkes estimate = -200.12808800 Ry estimated scf accuracy < 0.09978699 Ry iteration #162 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.222E+00 0.000E+00 total cpu time spent up to now is 1920.7 secs total energy = -200.16788073 Ry Harris-Foulkes estimate = -200.15754534 Ry estimated scf accuracy < 0.26256705 Ry iteration #163 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.9 negative rho (up, down): 1.208E+00 0.000E+00 total cpu time spent up to now is 1927.7 secs total energy = -200.18097333 Ry Harris-Foulkes estimate = -200.16818267 Ry estimated scf accuracy < 0.23282802 Ry iteration #164 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.4 negative rho (up, down): 1.188E+00 0.000E+00 total cpu time spent up to now is 1936.2 secs total energy = -200.20125142 Ry Harris-Foulkes estimate = -200.18160111 Ry estimated scf accuracy < 0.26163008 Ry iteration #165 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.1 negative rho (up, down): 1.150E+00 0.000E+00 total cpu time spent up to now is 1943.0 secs total energy = -200.16983617 Ry Harris-Foulkes estimate = -200.20145284 Ry estimated scf accuracy < 0.28114431 Ry iteration #166 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.1 negative rho (up, down): 1.168E+00 0.000E+00 total cpu time spent up to now is 1952.4 secs total energy = -200.21277256 Ry Harris-Foulkes estimate = -200.18219423 Ry estimated scf accuracy < 0.04310518 Ry iteration #167 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.0 negative rho (up, down): 1.143E+00 0.000E+00 total cpu time spent up to now is 1962.2 secs total energy = -200.23654313 Ry Harris-Foulkes estimate = -200.22593006 Ry estimated scf accuracy < 0.26716882 Ry iteration #168 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.133E+00 0.000E+00 total cpu time spent up to now is 1969.7 secs total energy = -200.22111544 Ry Harris-Foulkes estimate = -200.23715612 Ry estimated scf accuracy < 0.20940460 Ry iteration #169 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.6 negative rho (up, down): 1.129E+00 0.000E+00 total cpu time spent up to now is 1978.3 secs total energy = -200.23907776 Ry Harris-Foulkes estimate = -200.22476769 Ry estimated scf accuracy < 0.07873112 Ry iteration #170 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.7 negative rho (up, down): 1.122E+00 0.000E+00 total cpu time spent up to now is 1985.1 secs total energy = -200.25542735 Ry Harris-Foulkes estimate = -200.23929617 Ry estimated scf accuracy < 0.10173005 Ry iteration #171 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.143E+00 0.000E+00 total cpu time spent up to now is 1994.0 secs total energy = -200.30740670 Ry Harris-Foulkes estimate = -200.25795816 Ry estimated scf accuracy < 0.17652579 Ry iteration #172 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 5.5 negative rho (up, down): 1.158E+00 0.000E+00 total cpu time spent up to now is 2005.1 secs total energy = -200.12484116 Ry Harris-Foulkes estimate = -200.31948681 Ry estimated scf accuracy < 0.59390780 Ry iteration #173 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.6 negative rho (up, down): 1.187E+00 0.000E+00 total cpu time spent up to now is 2019.1 secs total energy = -199.94475002 Ry Harris-Foulkes estimate = -200.29661376 Ry estimated scf accuracy < 2.37970958 Ry iteration #174 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.3 negative rho (up, down): 1.165E+00 0.000E+00 total cpu time spent up to now is 2032.4 secs total energy = -200.27387602 Ry Harris-Foulkes estimate = -200.27134225 Ry estimated scf accuracy < 0.39645621 Ry iteration #175 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.5 negative rho (up, down): 1.276E+00 0.000E+00 total cpu time spent up to now is 2043.9 secs total energy = -200.27216643 Ry Harris-Foulkes estimate = -200.28861128 Ry estimated scf accuracy < 0.51458140 Ry iteration #176 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.91E-06, avg # of iterations = 5.2 negative rho (up, down): 1.322E+00 0.000E+00 total cpu time spent up to now is 2055.4 secs total energy = -200.23858180 Ry Harris-Foulkes estimate = -200.30753428 Ry estimated scf accuracy < 0.74910090 Ry iteration #177 ecut= 50.00 Ry beta= 0.03 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 = 6.91E-06, avg # of iterations = 7.0 negative rho (up, down): 1.283E+00 0.000E+00 total cpu time spent up to now is 2066.6 secs total energy = -200.26701040 Ry Harris-Foulkes estimate = -200.24446783 Ry estimated scf accuracy < 0.55963330 Ry iteration #178 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.9 negative rho (up, down): 1.248E+00 0.000E+00 total cpu time spent up to now is 2074.8 secs total energy = -200.25214596 Ry Harris-Foulkes estimate = -200.26759060 Ry estimated scf accuracy < 0.62551098 Ry iteration #179 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.116E+00 0.000E+00 total cpu time spent up to now is 2083.0 secs total energy = -200.27197838 Ry Harris-Foulkes estimate = -200.25357808 Ry estimated scf accuracy < 0.48750432 Ry iteration #180 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.2 negative rho (up, down): 1.036E+00 0.000E+00 total cpu time spent up to now is 2094.4 secs total energy = -200.29596195 Ry Harris-Foulkes estimate = -200.28323164 Ry estimated scf accuracy < 0.25819794 Ry iteration #181 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.7 negative rho (up, down): 1.158E+00 0.000E+00 total cpu time spent up to now is 2104.6 secs total energy = -200.24370612 Ry Harris-Foulkes estimate = -200.30270136 Ry estimated scf accuracy < 0.09880405 Ry iteration #182 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.8 negative rho (up, down): 1.079E+00 0.000E+00 total cpu time spent up to now is 2115.5 secs total energy = -200.26459386 Ry Harris-Foulkes estimate = -200.25272731 Ry estimated scf accuracy < 0.25764736 Ry iteration #183 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.2 negative rho (up, down): 1.157E+00 0.000E+00 total cpu time spent up to now is 2125.4 secs total energy = -200.24465985 Ry Harris-Foulkes estimate = -200.27358939 Ry estimated scf accuracy < 0.11182197 Ry iteration #184 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.4 negative rho (up, down): 1.155E+00 0.000E+00 total cpu time spent up to now is 2135.2 secs total energy = -200.22736467 Ry Harris-Foulkes estimate = -200.25523555 Ry estimated scf accuracy < 0.30771013 Ry iteration #185 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.5 negative rho (up, down): 1.146E+00 0.000E+00 total cpu time spent up to now is 2143.7 secs total energy = -200.23946414 Ry Harris-Foulkes estimate = -200.23020013 Ry estimated scf accuracy < 0.16285952 Ry iteration #186 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.079E+00 0.000E+00 total cpu time spent up to now is 2152.1 secs total energy = -200.25514812 Ry Harris-Foulkes estimate = -200.24122623 Ry estimated scf accuracy < 0.26986648 Ry iteration #187 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.6 negative rho (up, down): 1.075E+00 0.000E+00 total cpu time spent up to now is 2161.2 secs total energy = -200.25956086 Ry Harris-Foulkes estimate = -200.25858366 Ry estimated scf accuracy < 0.11256693 Ry iteration #188 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 1.2 negative rho (up, down): 1.075E+00 0.000E+00 total cpu time spent up to now is 2167.3 secs total energy = -200.25743570 Ry Harris-Foulkes estimate = -200.25960726 Ry estimated scf accuracy < 0.12021911 Ry iteration #189 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 1.0 negative rho (up, down): 1.138E+00 0.000E+00 total cpu time spent up to now is 2173.2 secs total energy = -200.23187708 Ry Harris-Foulkes estimate = -200.25745544 Ry estimated scf accuracy < 0.12018058 Ry iteration #190 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.3 negative rho (up, down): 1.136E+00 0.000E+00 total cpu time spent up to now is 2182.1 secs total energy = -200.22967902 Ry Harris-Foulkes estimate = -200.23351364 Ry estimated scf accuracy < 0.17005739 Ry iteration #191 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.159E+00 0.000E+00 total cpu time spent up to now is 2189.8 secs total energy = -200.21788734 Ry Harris-Foulkes estimate = -200.23020591 Ry estimated scf accuracy < 0.15764648 Ry iteration #192 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.8 negative rho (up, down): 1.191E+00 0.000E+00 total cpu time spent up to now is 2199.2 secs total energy = -200.22486653 Ry Harris-Foulkes estimate = -200.22127529 Ry estimated scf accuracy < 0.21299243 Ry iteration #193 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.5 negative rho (up, down): 1.226E+00 0.000E+00 total cpu time spent up to now is 2208.1 secs total energy = -200.19950820 Ry Harris-Foulkes estimate = -200.22891078 Ry estimated scf accuracy < 0.37792194 Ry iteration #194 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.5 negative rho (up, down): 1.254E+00 0.000E+00 total cpu time spent up to now is 2217.5 secs total energy = -200.18891542 Ry Harris-Foulkes estimate = -200.20148421 Ry estimated scf accuracy < 0.27132765 Ry iteration #195 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.3 negative rho (up, down): 1.216E+00 0.000E+00 total cpu time spent up to now is 2226.2 secs total energy = -200.19561315 Ry Harris-Foulkes estimate = -200.18965148 Ry estimated scf accuracy < 0.24983621 Ry iteration #196 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 4.4 negative rho (up, down): 1.269E+00 0.000E+00 total cpu time spent up to now is 2234.5 secs total energy = -200.16668983 Ry Harris-Foulkes estimate = -200.19632039 Ry estimated scf accuracy < 0.21929915 Ry iteration #197 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.9 negative rho (up, down): 1.140E+00 0.000E+00 total cpu time spent up to now is 2243.3 secs total energy = -200.20346197 Ry Harris-Foulkes estimate = -200.16876332 Ry estimated scf accuracy < 0.14789567 Ry iteration #198 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 5.8 negative rho (up, down): 1.183E+00 0.000E+00 total cpu time spent up to now is 2254.4 secs total energy = -200.18619396 Ry Harris-Foulkes estimate = -200.21032621 Ry estimated scf accuracy < 0.17242027 Ry iteration #199 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 3.0 negative rho (up, down): 1.169E+00 0.000E+00 total cpu time spent up to now is 2262.0 secs total energy = -200.19063333 Ry Harris-Foulkes estimate = -200.18668512 Ry estimated scf accuracy < 0.15359061 Ry iteration #200 ecut= 50.00 Ry beta= 0.03 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 2.0 negative rho (up, down): 1.179E+00 0.000E+00 total cpu time spent up to now is 2268.5 secs total energy = -200.18694027 Ry Harris-Foulkes estimate = -200.19081884 Ry estimated scf accuracy < 0.13908302 Ry End of self-consistent calculation convergence NOT achieved after 200 iterations: stopping Writing output data file WS2.save/ init_run : 10.68s CPU 10.77s WALL ( 1 calls) electrons : 2213.14s CPU 2257.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.09s CPU 2.10s WALL ( 1 calls) potinit : 2.81s CPU 2.83s WALL ( 1 calls) hinit0 : 5.42s CPU 5.43s WALL ( 1 calls) Called by electrons: c_bands : 1756.38s CPU 1768.05s WALL ( 201 calls) sum_band : 274.36s CPU 290.69s WALL ( 201 calls) v_of_rho : 41.79s CPU 42.39s WALL ( 201 calls) newd : 61.74s CPU 76.45s WALL ( 201 calls) mix_rho : 74.88s CPU 75.48s WALL ( 201 calls) Called by c_bands: init_us_2 : 18.34s CPU 18.46s WALL ( 26195 calls) cegterg : 1722.46s CPU 1733.89s WALL ( 13065 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.23s WALL ( 13065 calls) addusdens : 93.84s CPU 108.86s WALL ( 201 calls) Called by *egterg: h_psi : 1168.14s CPU 1177.53s WALL ( 75548 calls) s_psi : 76.19s CPU 76.49s WALL ( 75548 calls) g_psi : 4.66s CPU 4.68s WALL ( 62418 calls) cdiaghg : 51.41s CPU 51.63s WALL ( 75418 calls) Called by h_psi: h_psi:pot : 1160.74s CPU 1170.08s WALL ( 75548 calls) h_psi:calbec : 105.23s CPU 106.04s WALL ( 75548 calls) vloc_psi : 978.56s CPU 986.73s WALL ( 75548 calls) add_vuspsi : 76.48s CPU 76.93s WALL ( 75548 calls) General routines calbec : 130.94s CPU 132.03s WALL ( 88613 calls) fft : 35.14s CPU 35.47s WALL ( 2614 calls) ffts : 34.58s CPU 34.84s WALL ( 36330 calls) fftw : 1025.24s CPU 1033.76s WALL ( 1916761 calls) interpolate : 3.23s CPU 3.26s WALL ( 201 calls) davcio : 0.01s CPU 0.02s WALL ( 91 calls) Parallel routines fft_scatt_xy : 106.17s CPU 106.87s WALL ( 1955705 calls) fft_scatt_yz : 133.37s CPU 134.70s WALL ( 1955705 calls) PWSCF : 37m 4.58s CPU 37m48.58s WALL This run was terminated on: 12:18:20 6Oct2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=