Program PWSCF v.6.4.1 starts on 18Mar2022 at 17:53:56 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 Message from routine cell_base_init: DEPRECATED: use true lattice parameter, not A to a.u. conversion factor Message from routine read_upf:: Pseudo file Nb.pbe-spn-rrkjus_psl.0.3.0.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file O.pbe-n-rrkjus_psl.0.1.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file W.pbe-spn-rrkjus_psl.0.2.3.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md file Nb.pbe-spn-rrkjus_psl.0.3.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 4372 4372 1226 79388 79388 11763 Max 4374 4374 1227 79389 79389 11764 Sum 17491 17491 4905 317553 317553 47055 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 11346.7912 (a.u.)^3 number of atoms/cell = 122 number of atomic types = 3 number of electrons = 976.00 number of Kohn-Sham states= 586 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 140.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 99 celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 20.981701 0.000000 0.000000 ) a(2) = ( 0.017559 20.960793 0.000000 ) a(3) = ( 0.000000 0.000000 3.823210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.047661 -0.000040 0.000000 ) b(2) = ( 0.000000 0.047708 0.000000 ) b(3) = ( 0.000000 0.000000 0.261560 ) PseudoPot. # 1 for Nb read from file: /home/mxm2/Documents/internal_and_full_opt/NbWO/Nb.pbe-spn-rrkjus_psl.0.3.0.UPF MD5 check sum: c8f6c62bdc363a5351055133830a132f Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1227 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 O read from file: /home/mxm2/Documents/internal_and_full_opt/NbWO/O.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 7ca938bafe4e21f32a4f09026caf14e1 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for W read from file: /home/mxm2/Documents/internal_and_full_opt/NbWO/W.pbe-spn-rrkjus_psl.0.2.3.UPF MD5 check sum: 25b665cf2bbae626ad8d9f1bc024df95 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 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 atomic species valence mass pseudopotential Nb 13.00 92.90600 Nb( 1.00) O 6.00 15.99900 O ( 1.00) W 14.00 183.84000 W ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Nb tau( 1) = ( 9.7387073 7.8250831 1.7936207 ) 2 Nb tau( 2) = ( 11.2605527 13.1357095 1.7936207 ) 3 Nb tau( 3) = ( 6.3839058 6.0272759 1.9122167 ) 4 Nb tau( 4) = ( 14.6153542 14.9335167 1.9122167 ) 5 Nb tau( 5) = ( 16.5216702 4.0663938 3.8037881 ) 6 Nb tau( 6) = ( 4.4773800 16.8943989 3.8037881 ) 7 Nb tau( 7) = ( 15.0558964 19.8551108 3.7908656 ) 8 Nb tau( 8) = ( 5.9433636 1.1056818 3.7908656 ) 9 Nb tau( 9) = ( 9.3585994 16.4370344 1.9386733 ) 10 Nb tau( 10) = ( 11.6406606 4.5237583 1.9386733 ) 11 Nb tau( 11) = ( 12.7398750 18.2792784 1.8719201 ) 12 Nb tau( 12) = ( 8.2593849 2.6815142 1.8719201 ) 13 Nb tau( 13) = ( 7.8332665 18.7351757 0.0373145 ) 14 Nb tau( 14) = ( 13.1659934 2.2256170 0.0373145 ) 15 Nb tau( 15) = ( 20.2383373 18.3054794 3.7052257 ) 16 Nb tau( 16) = ( 0.7609227 2.6553132 3.7052257 ) 17 Nb tau( 17) = ( 16.8835358 16.5076722 0.0006117 ) 18 Nb tau( 18) = ( 4.1157242 4.4531204 0.0006117 ) 19 Nb tau( 19) = ( 6.0398090 14.5467901 1.8921831 ) 20 Nb tau( 20) = ( 14.9596608 6.4140025 1.8921831 ) 21 Nb tau( 21) = ( 4.5562664 9.3747145 1.8792606 ) 22 Nb tau( 22) = ( 16.4429936 11.5860781 1.8792606 ) 23 Nb tau( 23) = ( 19.8406704 5.9566381 0.0270683 ) 24 Nb tau( 24) = ( 1.1585896 15.0041546 0.0270683 ) 25 Nb tau( 25) = ( 2.2402451 7.7988821 3.7835251 ) 26 Nb tau( 26) = ( 18.7590149 13.1619105 3.7835251 ) 27 Nb tau( 27) = ( 18.3153376 8.2547794 1.9489195 ) 28 Nb tau( 28) = ( 2.6839224 12.7060133 1.9489195 ) 29 O tau( 29) = ( 9.7834858 7.9294679 3.8023353 ) 30 O tau( 30) = ( 11.2157742 13.0313248 3.8023353 ) 31 O tau( 31) = ( 18.2461249 0.7730340 1.9441405 ) 32 O tau( 32) = ( 2.7531350 20.1877586 1.9441405 ) 33 O tau( 33) = ( 19.2326831 20.0571729 0.0132283 ) 34 O tau( 34) = ( 1.7665769 0.9036198 0.0132283 ) 35 O tau( 35) = ( 9.4723182 12.1767533 1.9247186 ) 36 O tau( 36) = ( 11.5269417 8.7840394 1.9247186 ) 37 O tau( 37) = ( 8.0310377 6.8602578 1.9096552 ) 38 O tau( 38) = ( 12.9682223 14.1005348 1.9096552 ) 39 O tau( 39) = ( 17.3419523 2.4413035 3.8127344 ) 40 O tau( 40) = ( 3.6573077 18.5194891 3.8127344 ) 41 O tau( 41) = ( 16.6126851 20.7931063 3.8074966 ) 42 O tau( 42) = ( 4.3865749 0.1676863 3.8074966 ) 43 O tau( 43) = ( 10.3062820 14.8616212 1.9235334 ) 44 O tau( 44) = ( 10.6929780 6.0991714 1.9235334 ) 45 O tau( 45) = ( 5.9849655 5.6835189 3.8173987 ) 46 O tau( 46) = ( 15.0142944 15.2772737 3.8173987 ) 47 O tau( 47) = ( 16.1896733 4.4881249 1.9060231 ) 48 O tau( 48) = ( 4.8095866 16.4726677 1.9060231 ) 49 O tau( 49) = ( 15.8838374 18.1055135 3.8128491 ) 50 O tau( 50) = ( 5.1154226 2.8552792 3.8128491 ) 51 O tau( 51) = ( 7.6480954 15.5952489 1.9207807 ) 52 O tau( 52) = ( 13.3511646 5.3655437 1.9207807 ) 53 O tau( 53) = ( 14.5884323 19.6144809 1.8899656 ) 54 O tau( 54) = ( 6.4108277 1.3463117 1.8899656 ) 55 O tau( 55) = ( 9.1527421 16.9059273 0.0185043 ) 56 O tau( 56) = ( 11.8465179 4.0548653 0.0185043 ) 57 O tau( 57) = ( 13.7268278 16.7449484 1.8956240 ) 58 O tau( 58) = ( 7.2724321 4.2158442 1.8956240 ) 59 O tau( 59) = ( 6.3055932 17.7384900 0.0127313 ) 60 O tau( 60) = ( 14.6934569 3.2223027 0.0127313 ) 61 O tau( 61) = ( 13.0998628 18.7106516 3.7975945 ) 62 O tau( 62) = ( 7.8993972 2.2501411 3.7975945 ) 63 O tau( 63) = ( 8.2649823 18.3800999 1.9344296 ) 64 O tau( 64) = ( 12.7342777 2.5806928 1.9344296 ) 65 O tau( 65) = ( 11.7897552 20.2013831 1.8870982 ) 66 O tau( 66) = ( 9.2095047 0.7594095 1.8870982 ) 67 O tau( 67) = ( 9.7513677 19.6821843 0.0211041 ) 68 O tau( 68) = ( 11.2478923 1.2786084 0.0211041 ) 69 O tau( 69) = ( 11.0686838 17.5293013 1.9060231 ) 70 O tau( 70) = ( 9.9305762 3.4314914 1.9060231 ) 71 O tau( 71) = ( 7.0858270 20.4032356 0.0041673 ) 72 O tau( 72) = ( 13.9134330 0.5575571 0.0041673 ) 73 O tau( 73) = ( 20.2831158 18.4098642 1.8907303 ) 74 O tau( 74) = ( 0.7161442 2.5509285 1.8907303 ) 75 O tau( 75) = ( 7.7640539 11.2534304 0.0325355 ) 76 O tau( 76) = ( 13.2352060 9.7073623 0.0325355 ) 77 O tau( 77) = ( 8.7330531 9.5767766 1.9247951 ) 78 O tau( 78) = ( 12.2662069 11.3840161 1.9247951 ) 79 O tau( 79) = ( 19.9543892 1.6963569 0.0131136 ) 80 O tau( 80) = ( 1.0448707 19.2644357 0.0131136 ) 81 O tau( 81) = ( 18.5306677 17.3406541 3.8212602 ) 82 O tau( 82) = ( 2.4685923 3.6201385 3.8212602 ) 83 O tau( 83) = ( 6.8598812 12.9216998 1.9011294 ) 84 O tau( 84) = ( 14.1393787 8.0390928 1.9011294 ) 85 O tau( 85) = ( 6.1130551 10.3127100 1.8958916 ) 86 O tau( 86) = ( 14.8862049 10.6480827 1.8958916 ) 87 O tau( 87) = ( 20.7883530 4.3812249 0.0119284 ) 88 O tau( 88) = ( 0.2109070 16.5795678 0.0119284 ) 89 O tau( 89) = ( 16.4845955 16.1639152 1.9057937 ) 90 O tau( 90) = ( 4.5146645 4.7968774 1.9057937 ) 91 O tau( 91) = ( 5.7076023 14.9685212 3.8176281 ) 92 O tau( 92) = ( 15.2916577 5.9922714 3.8176281 ) 93 O tau( 93) = ( 5.3842074 7.6251171 1.9012441 ) 94 O tau( 94) = ( 15.6150526 13.3356755 1.9012441 ) 95 O tau( 95) = ( 18.1301664 5.1148526 0.0091757 ) 96 O tau( 96) = ( 2.8690936 15.8459400 0.0091757 ) 97 O tau( 97) = ( 4.0888023 9.1340846 3.8015324 ) 98 O tau( 98) = ( 16.9104576 11.8267080 3.8015324 ) 99 O tau( 99) = ( 19.6348131 6.4255310 1.9301093 ) 100 O tau( 100) = ( 1.3644469 14.5352617 1.9301093 ) 101 O tau( 101) = ( 3.2271979 6.2645521 3.8072290 ) 102 O tau( 102) = ( 17.7720621 14.6962405 3.8072290 ) 103 O tau( 103) = ( 16.7876642 7.2580937 1.9243363 ) 104 O tau( 104) = ( 4.2113859 13.7026990 1.9243363 ) 105 O tau( 105) = ( 2.6002328 8.2302552 1.8859895 ) 106 O tau( 106) = ( 18.3990272 12.7305374 1.8859895 ) 107 O tau( 107) = ( 18.7470533 7.8997035 0.0228246 ) 108 O tau( 108) = ( 2.2522067 13.0610891 0.0228246 ) 109 O tau( 109) = ( 1.2901253 9.7209868 3.7987032 ) 110 O tau( 110) = ( 19.7091347 11.2398058 3.7987032 ) 111 O tau( 111) = ( 20.2334387 9.2017880 1.9327091 ) 112 O tau( 112) = ( 0.7658213 11.7590047 1.9327091 ) 113 O tau( 113) = ( 0.5690538 7.0489050 3.8176281 ) 114 O tau( 114) = ( 20.4302062 13.9118877 3.8176281 ) 115 O tau( 115) = ( 17.5678980 9.9228392 1.9157723 ) 116 O tau( 116) = ( 3.4313620 11.0379534 1.9157723 ) 117 W tau( 117) = ( 10.4908505 0.0000000 2.8614433 ) 118 W tau( 118) = ( 18.4229640 0.7292260 0.1521638 ) 119 W tau( 119) = ( 2.5762960 20.2315667 0.1521638 ) 120 W tau( 120) = ( 0.0087795 10.4803963 0.9498383 ) 121 W tau( 121) = ( 7.9408930 11.2096223 2.0637688 ) 122 W tau( 122) = ( 13.0583670 9.7511703 2.0637688 ) number of k points= 3 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.4000000 k( 2) = ( 0.0000000 0.0000000 0.0523121), wk = 0.8000000 k( 3) = ( 0.0000000 0.0000000 0.1046241), wk = 0.8000000 Dense grid: 317553 G-vectors FFT dimensions: ( 150, 150, 27) Estimated max dynamical RAM per process > 1.89 GB Estimated total dynamical RAM > 7.55 GB Check: negative core charge= -0.003332 Initial potential from superposition of free atoms starting charge 975.93711, renormalised to 976.00000 Starting wfcs are 710 randomized atomic wfcs total cpu time spent up to now is 410.1 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 1362.1 secs total energy = -7500.29122231 Ry Harris-Foulkes estimate = -7530.41739605 Ry estimated scf accuracy < 67.56867544 Ry iteration # 2 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.92E-03, avg # of iterations = 3.0 total cpu time spent up to now is 2491.6 secs total energy = -7512.45895085 Ry Harris-Foulkes estimate = -7513.51366451 Ry estimated scf accuracy < 3.21598624 Ry iteration # 3 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 6.7 total cpu time spent up to now is 4066.0 secs total energy = -7513.28544685 Ry Harris-Foulkes estimate = -7513.55115949 Ry estimated scf accuracy < 1.14914121 Ry iteration # 4 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 6.0 negative rho (up, down): 7.335E-05 0.000E+00 total cpu time spent up to now is 5037.3 secs total energy = -7513.31543342 Ry Harris-Foulkes estimate = -7513.39885909 Ry estimated scf accuracy < 0.35515946 Ry iteration # 5 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 4.3 negative rho (up, down): 8.485E-04 0.000E+00 total cpu time spent up to now is 5950.2 secs total energy = -7513.32417128 Ry Harris-Foulkes estimate = -7513.33557025 Ry estimated scf accuracy < 0.06215898 Ry iteration # 6 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.37E-06, avg # of iterations = 7.7 negative rho (up, down): 8.499E-04 0.000E+00 total cpu time spent up to now is 7818.2 secs total energy = -7506.61875927 Ry Harris-Foulkes estimate = -7513.43113702 Ry estimated scf accuracy < 1850.86575911 Ry iteration # 7 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.37E-06, avg # of iterations = 20.0 negative rho (up, down): 1.112E-03 0.000E+00 total cpu time spent up to now is 9274.2 secs total energy = -7513.32669638 Ry Harris-Foulkes estimate = -7513.32929447 Ry estimated scf accuracy < 0.00929011 Ry iteration # 8 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.52E-07, avg # of iterations = 14.7 negative rho (up, down): 1.332E-03 0.000E+00 total cpu time spent up to now is 10579.8 secs total energy = -7513.32782512 Ry Harris-Foulkes estimate = -7513.32812878 Ry estimated scf accuracy < 0.00225763 Ry iteration # 9 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 8.0 negative rho (up, down): 1.589E-03 0.000E+00 total cpu time spent up to now is 11645.3 secs total energy = -7513.32842062 Ry Harris-Foulkes estimate = -7513.32815059 Ry estimated scf accuracy < 0.00088370 Ry iteration # 10 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.05E-08, avg # of iterations = 3.0 negative rho (up, down): 1.741E-03 0.000E+00 total cpu time spent up to now is 12723.5 secs total energy = -7513.32926858 Ry Harris-Foulkes estimate = -7513.32877110 Ry estimated scf accuracy < 0.00080944 Ry iteration # 11 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 3.0 negative rho (up, down): 1.463E-03 0.000E+00 total cpu time spent up to now is 13707.4 secs total energy = -7513.32751684 Ry Harris-Foulkes estimate = -7513.32947983 Ry estimated scf accuracy < 0.00125617 Ry iteration # 12 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 3.0 negative rho (up, down): 1.383E-03 0.000E+00 total cpu time spent up to now is 14836.2 secs total energy = -7513.32828415 Ry Harris-Foulkes estimate = -7513.32841540 Ry estimated scf accuracy < 0.00063718 Ry iteration # 13 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 2.0 negative rho (up, down): 1.375E-03 0.000E+00 total cpu time spent up to now is 15751.9 secs total energy = -7513.32838772 Ry Harris-Foulkes estimate = -7513.32838183 Ry estimated scf accuracy < 0.00063796 Ry iteration # 14 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 2.0 negative rho (up, down): 1.372E-03 0.000E+00 total cpu time spent up to now is 16605.4 secs total energy = -7513.32834876 Ry Harris-Foulkes estimate = -7513.32838926 Ry estimated scf accuracy < 0.00064851 Ry iteration # 15 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 2.0 negative rho (up, down): 1.349E-03 0.000E+00 total cpu time spent up to now is 17478.5 secs total energy = -7513.32934386 Ry Harris-Foulkes estimate = -7513.32837384 Ry estimated scf accuracy < 0.00062990 Ry iteration # 16 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 4.3 negative rho (up, down): 1.412E-03 0.000E+00 total cpu time spent up to now is 18842.7 secs total energy = -7513.32314755 Ry Harris-Foulkes estimate = -7513.33162823 Ry estimated scf accuracy < 0.00829373 Ry iteration # 17 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 5.0 negative rho (up, down): 1.355E-03 0.000E+00 total cpu time spent up to now is 20325.4 secs total energy = -7513.32827481 Ry Harris-Foulkes estimate = -7513.32833109 Ry estimated scf accuracy < 0.00059028 Ry iteration # 18 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 1.291E-03 0.000E+00 total cpu time spent up to now is 21277.2 secs total energy = -7513.32828745 Ry Harris-Foulkes estimate = -7513.32842139 Ry estimated scf accuracy < 0.00075726 Ry iteration # 19 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 1.300E-03 0.000E+00 total cpu time spent up to now is 22217.8 secs total energy = -7513.32856175 Ry Harris-Foulkes estimate = -7513.32841502 Ry estimated scf accuracy < 0.00099383 Ry iteration # 20 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 1.486E-03 0.000E+00 total cpu time spent up to now is 23096.7 secs total energy = -7513.32899514 Ry Harris-Foulkes estimate = -7513.32858632 Ry estimated scf accuracy < 0.00104893 Ry iteration # 21 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 9.937E-04 0.000E+00 total cpu time spent up to now is 24040.3 secs total energy = -7513.32658108 Ry Harris-Foulkes estimate = -7513.32913123 Ry estimated scf accuracy < 0.00152781 Ry iteration # 22 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 3.0 negative rho (up, down): 7.326E-04 0.000E+00 total cpu time spent up to now is 25257.2 secs total energy = -7513.32639127 Ry Harris-Foulkes estimate = -7513.32771910 Ry estimated scf accuracy < 0.00066726 Ry iteration # 23 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.7 negative rho (up, down): 7.507E-04 0.000E+00 total cpu time spent up to now is 26358.5 secs total energy = -7513.32652891 Ry Harris-Foulkes estimate = -7513.32680655 Ry estimated scf accuracy < 0.00059998 Ry iteration # 24 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 7.240E-04 0.000E+00 total cpu time spent up to now is 27246.5 secs total energy = -7513.32651089 Ry Harris-Foulkes estimate = -7513.32655529 Ry estimated scf accuracy < 0.00060301 Ry iteration # 25 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 7.852E-04 0.000E+00 total cpu time spent up to now is 28183.9 secs total energy = -7513.32565679 Ry Harris-Foulkes estimate = -7513.32662181 Ry estimated scf accuracy < 0.00070097 Ry iteration # 26 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 3.0 negative rho (up, down): 7.934E-04 0.000E+00 total cpu time spent up to now is 29259.7 secs total energy = -7513.32598323 Ry Harris-Foulkes estimate = -7513.32594432 Ry estimated scf accuracy < 0.00070106 Ry iteration # 27 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 7.771E-04 0.000E+00 total cpu time spent up to now is 30138.8 secs total energy = -7513.32599284 Ry Harris-Foulkes estimate = -7513.32600444 Ry estimated scf accuracy < 0.00076025 Ry iteration # 28 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 7.455E-04 0.000E+00 total cpu time spent up to now is 31014.7 secs total energy = -7513.32595800 Ry Harris-Foulkes estimate = -7513.32600634 Ry estimated scf accuracy < 0.00070011 Ry iteration # 29 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 2.0 negative rho (up, down): 7.461E-04 0.000E+00 total cpu time spent up to now is 31958.0 secs total energy = -7513.32592024 Ry Harris-Foulkes estimate = -7513.32603950 Ry estimated scf accuracy < 0.00053545 Ry iteration # 30 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.49E-08, avg # of iterations = 2.0 negative rho (up, down): 9.199E-04 0.000E+00 total cpu time spent up to now is 32932.2 secs total energy = -7513.32502807 Ry Harris-Foulkes estimate = -7513.32603908 Ry estimated scf accuracy < 0.00051194 Ry iteration # 31 ecut= 35.00 Ry beta= 0.30 Davidson diagonalization with overlap