Program PWSCF v.5.2.0 starts on 29Jul2015 at 12:11:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 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 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 908 363 96 211156 53393 7362 Max 909 364 97 211165 53425 7375 Sum 10903 4357 1159 2533939 640865 88439 bravais-lattice index = 0 lattice parameter (alat) = 16.2325 a.u. unit-cell volume = 10209.4651 (a.u.)^3 number of atoms/cell = 123 number of atomic types = 3 number of electrons = 337.00 number of Kohn-Sham states= 203 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Effective Screening Medium Method ================================= field strength (Ry/a.u.) = 0.00 ESM offset from cell edge (a.u.) = 0.00 grid points for fit at edges = 4 Boundary Conditions: Vacuum-Slab-Metal celldm(1)= 16.232487 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.756241 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 0.000000 ) b(2) = ( 0.000000 1.154700 0.000000 ) b(3) = ( 0.000000 0.000000 0.362813 ) PseudoPot. # 1 for Al read from file: ./Al.pbe-rrkj.UPF MD5 check sum: b5320f8fdc07ab0d74f109f4aa58256b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 879 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for O read from file: ./O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 H read from file: ./H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) O 6.00 15.99940 O ( 1.00) H 1.00 1.00794 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 -0.9124552 ) 2 Al tau( 2) = ( 0.1666667 0.2886752 -0.9124552 ) 3 Al tau( 3) = ( 0.3333333 0.5773503 -0.9124552 ) 4 Al tau( 4) = ( 0.3333333 0.0000000 -0.9124552 ) 5 Al tau( 5) = ( 0.5000000 0.2886752 -0.9124552 ) 6 Al tau( 6) = ( 0.6666667 0.5773503 -0.9124552 ) 7 Al tau( 7) = ( 0.6666667 0.0000000 -0.9124552 ) 8 Al tau( 8) = ( 0.8333334 0.2886752 -0.9124552 ) 9 Al tau( 9) = ( 1.0000000 0.5773503 -0.9124552 ) 10 Al tau( 10) = ( 0.0000000 0.1924501 -0.6402897 ) 11 Al tau( 11) = ( 0.1666667 0.4811253 -0.6402897 ) 12 Al tau( 12) = ( 0.3333333 0.7698004 -0.6402897 ) 13 Al tau( 13) = ( 0.3333333 0.1924501 -0.6402897 ) 14 Al tau( 14) = ( 0.5000000 0.4811253 -0.6402897 ) 15 Al tau( 15) = ( 0.6666667 0.7698004 -0.6402897 ) 16 Al tau( 16) = ( 0.6666667 0.1924501 -0.6402897 ) 17 Al tau( 17) = ( 0.8333334 0.4811253 -0.6402897 ) 18 Al tau( 18) = ( 1.0000000 0.7698004 -0.6402897 ) 19 Al tau( 19) = ( 0.1666667 0.0962251 -0.3681242 ) 20 Al tau( 20) = ( 0.3333333 0.3849002 -0.3681242 ) 21 Al tau( 21) = ( 0.5000000 0.6735753 -0.3681242 ) 22 Al tau( 22) = ( 0.5000000 0.0962251 -0.3681242 ) 23 Al tau( 23) = ( 0.6666667 0.3849002 -0.3681242 ) 24 Al tau( 24) = ( 0.8333334 0.6735753 -0.3681242 ) 25 Al tau( 25) = ( 0.8333334 0.0962251 -0.3681242 ) 26 Al tau( 26) = ( 1.0000000 0.3849002 -0.3681242 ) 27 Al tau( 27) = ( 1.1666667 0.6735753 -0.3681242 ) 28 H tau( 28) = ( 0.1574353 -0.0472265 0.8403548 ) 29 H tau( 29) = ( 0.0175549 -0.0351143 0.9497745 ) 30 H tau( 30) = ( 0.8505487 0.6679774 0.9033032 ) 31 H tau( 31) = ( 0.8391623 0.6221086 0.7242366 ) 32 H tau( 32) = ( 0.9098911 0.5333769 -0.0411877 ) 33 H tau( 33) = ( 1.0734411 0.5074894 0.0249827 ) 34 H tau( 34) = ( 0.9577216 0.4799615 1.0354104 ) 35 H tau( 35) = ( 0.9686231 0.6290996 1.1378264 ) 36 H tau( 36) = ( 0.7827896 0.9931399 0.5479366 ) 37 H tau( 37) = ( 0.7576661 0.8138266 0.5885738 ) 38 H tau( 38) = ( 1.4134002 0.6235714 0.7405227 ) 39 H tau( 39) = ( 1.2420226 0.6692892 0.7304421 ) 40 H tau( 40) = ( 0.8326142 0.5790098 0.1891994 ) 41 H tau( 41) = ( 0.8144992 0.6899246 0.3270273 ) 42 H tau( 42) = ( 0.4234578 0.2106440 0.2723039 ) 43 H tau( 43) = ( 0.3441591 0.3425850 0.3672649 ) 44 H tau( 44) = ( 0.3343727 0.5796219 0.1632211 ) 45 H tau( 45) = ( 0.4580452 0.4457142 0.1509112 ) 46 H tau( 46) = ( 0.4732207 0.6354610 -0.0357724 ) 47 H tau( 47) = ( 0.4201803 0.7976576 -0.1020121 ) 48 H tau( 48) = ( 0.7790823 0.0114663 1.2002946 ) 49 H tau( 49) = ( 0.8013331 0.0867682 1.0386226 ) 50 H tau( 50) = ( 0.2028190 0.2497678 0.7594363 ) 51 H tau( 51) = ( 0.2842325 0.3992189 0.7019395 ) 52 H tau( 52) = ( 0.2729891 0.1675467 1.1998142 ) 53 H tau( 53) = ( 0.4500415 0.1640032 1.2109499 ) 54 H tau( 54) = ( 0.3549715 0.5381776 1.0488997 ) 55 H tau( 55) = ( 0.4084480 0.4497572 1.1965704 ) 56 H tau( 56) = ( 1.0667807 0.4412722 0.2831712 ) 57 H tau( 57) = ( 1.1367910 0.5364023 0.4185060 ) 58 H tau( 58) = ( 0.7405206 0.1582621 -0.0561392 ) 59 H tau( 59) = ( 0.9025759 0.2328122 -0.0885774 ) 60 H tau( 60) = ( 0.7728540 0.2597332 0.2382228 ) 61 H tau( 61) = ( 0.8610190 0.1190453 0.3227776 ) 62 H tau( 62) = ( 0.7547191 0.7652136 -0.0794755 ) 63 H tau( 63) = ( 0.7420995 0.8479642 0.0800871 ) 64 H tau( 64) = ( 0.9428208 0.3827527 0.7554978 ) 65 H tau( 65) = ( 1.0357465 0.3708038 0.6053966 ) 66 H tau( 66) = ( 1.0548876 0.7893168 0.5273890 ) 67 H tau( 67) = ( 1.1565920 0.9246047 0.5974774 ) 68 H tau( 68) = ( 0.5163285 0.8226933 1.1914882 ) 69 H tau( 69) = ( 0.6880615 0.7584463 1.2133554 ) 70 H tau( 70) = ( 1.3589271 0.8239414 0.5067498 ) 71 H tau( 71) = ( 1.5349318 0.8893996 0.5007066 ) 72 H tau( 72) = ( 0.4854960 0.2895918 -0.0926705 ) 73 H tau( 73) = ( 0.4413158 0.1378894 -0.0032730 ) 74 H tau( 74) = ( 0.5750660 0.2300623 0.9204435 ) 75 H tau( 75) = ( 0.6089748 0.3384243 0.7875538 ) 76 H tau( 76) = ( 1.2056652 0.8635896 0.1431768 ) 77 H tau( 77) = ( 1.0765641 0.7894147 0.0368859 ) 78 H tau( 78) = ( 1.2112165 0.6348656 1.2388938 ) 79 H tau( 79) = ( 1.1258312 0.7374659 1.3688611 ) 80 H tau( 80) = ( 0.5383888 -0.0200042 0.8401251 ) 81 H tau( 81) = ( 0.5432599 -0.0084611 1.0212816 ) 82 H tau( 82) = ( 0.5972848 0.4908434 0.5842795 ) 83 H tau( 83) = ( 0.6197198 0.5864580 0.4346773 ) 84 H tau( 84) = ( 0.5848573 0.2692768 0.4876472 ) 85 H tau( 85) = ( 0.7581157 0.2936588 0.5665747 ) 86 H tau( 86) = ( 0.6676740 0.3439858 1.2889275 ) 87 H tau( 87) = ( 0.6247907 0.3675404 1.1125638 ) 88 H tau( 88) = ( 0.1614064 0.0737146 0.3017707 ) 89 H tau( 89) = ( 0.0432584 0.1336386 0.1749864 ) 90 H tau( 90) = ( 1.0784976 0.2139857 0.9611340 ) 91 H tau( 91) = ( 1.1771483 0.3602374 1.0117613 ) 92 O tau( 92) = ( 0.0623032 0.0181748 0.8596629 ) 93 O tau( 93) = ( 0.8298528 0.7115187 0.7953667 ) 94 O tau( 94) = ( 0.9705192 0.4589914 0.0210744 ) 95 O tau( 95) = ( 0.8986843 0.5746711 1.0661074 ) 96 O tau( 96) = ( 0.7600282 0.8887965 0.5018537 ) 97 O tau( 97) = ( 1.3109338 0.5903354 0.7779568 ) 98 O tau( 98) = ( 0.8136086 0.5788963 0.3021834 ) 99 O tau( 99) = ( 0.4467022 0.2938705 0.3463751 ) 100 O tau( 100) = ( 0.4377670 0.5535743 0.1222642 ) 101 O tau( 101) = ( 0.4889471 0.7094826 -0.1254787 ) 102 O tau( 102) = ( 0.8538232 0.0759538 1.1391965 ) 103 O tau( 103) = ( 0.2462309 0.2952145 0.6641073 ) 104 O tau( 104) = ( 0.3594917 0.0948333 1.1948566 ) 105 O tau( 105) = ( 0.3129291 0.4881707 1.1426336 ) 106 O tau( 106) = ( 1.1631023 0.4564385 0.3423626 ) 107 O tau( 107) = ( 0.8424083 0.1367361 -0.1031421 ) 108 O tau( 108) = ( 0.8196419 0.1577745 0.2203573 ) 109 O tau( 109) = ( 0.8177938 0.7891662 0.0129860 ) 110 O tau( 110) = ( 0.9325509 0.4038888 0.6438101 ) 111 O tau( 111) = ( 1.1470626 0.8081864 0.5905541 ) 112 O tau( 112) = ( 0.5809666 0.7275954 1.1939457 ) 113 O tau( 113) = ( 1.4248021 0.9118105 0.4764308 ) 114 O tau( 114) = ( 0.5155752 0.2260384 -0.0011526 ) 115 O tau( 115) = ( 0.5866750 0.3432955 0.8999345 ) 116 O tau( 116) = ( 1.1616266 0.7628534 0.1072986 ) 117 O tau( 117) = ( 1.1471844 0.7307796 1.2574062 ) 118 O tau( 118) = ( 0.5916585 0.0328065 0.9263378 ) 119 O tau( 119) = ( 0.5730631 0.5932511 0.5387505 ) 120 O tau( 120) = ( 0.6485907 0.2621030 0.5846816 ) 121 O tau( 121) = ( 0.5827606 0.3349565 1.2152272 ) 122 O tau( 122) = ( 0.1541744 0.1094889 0.1935099 ) 123 O tau( 123) = ( 1.0799152 0.3289499 0.9618792 ) number of k points= 5 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222 k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.4444444 k( 3) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.4444444 k( 4) = ( 0.3333333 0.1924501 0.0000000), wk = 0.4444444 k( 5) = ( 0.3333333 -0.5773502 0.0000000), wk = 0.4444444 Dense grid: 2533939 G-vectors FFT dimensions: ( 128, 128, 360) Smooth grid: 640865 G-vectors FFT dimensions: ( 81, 81, 225) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 20.73 Mb ( 6694, 203) NL pseudopotentials 61.29 Mb ( 6694, 600) Each V/rho on FFT grid 7.50 Mb ( 491520) Each G-vector array 1.61 Mb ( 211162) G-vector shells 0.73 Mb ( 95743) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 82.94 Mb ( 6694, 812) Each subspace H/S matrix 2.52 Mb ( 406, 406) Each matrix 1.86 Mb ( 600, 203) Arrays for rho mixing 60.00 Mb ( 491520, 8) Initial potential from superposition of free atoms starting charge 330.77296, renormalised to 337.00000 Starting wfc are 300 randomized atomic wfcs total cpu time spent up to now is 43.7 secs per-process dynamical memory: 307.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 36.8 total cpu time spent up to now is 601.6 secs total energy = 19482.24578679 Ry Harris-Foulkes estimate = -2068.46356653 Ry estimated scf accuracy < 10005.52700009 Ry iteration # 2 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 42.8 total cpu time spent up to now is 1767.2 secs total energy = -409.93478524 Ry Harris-Foulkes estimate = -39213.72744340 Ry estimated scf accuracy < 24565.51020313 Ry iteration # 3 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.4 total cpu time spent up to now is 2647.3 secs total energy = -6670.86361650 Ry Harris-Foulkes estimate = -14695.05054967 Ry estimated scf accuracy < 29429.63548483 Ry iteration # 4 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.0 total cpu time spent up to now is 3607.7 secs total energy = -6585.28378100 Ry Harris-Foulkes estimate = -8358.13762618 Ry estimated scf accuracy < 24733.93827477 Ry iteration # 5 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 27.8 total cpu time spent up to now is 4047.6 secs total energy = -4951.16578530 Ry Harris-Foulkes estimate = -6852.23809771 Ry estimated scf accuracy < 14154.36773130 Ry iteration # 6 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.2 negative rho (up, down): 4.203E+00 0.000E+00 total cpu time spent up to now is 4386.3 secs total energy = -2806.86001255 Ry Harris-Foulkes estimate = -5096.13414495 Ry estimated scf accuracy < 9873.53968603 Ry iteration # 7 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 42.0 negative rho (up, down): 8.244E-04 0.000E+00 total cpu time spent up to now is 5301.3 secs total energy = 1249.61152401 Ry Harris-Foulkes estimate = -3715.58449210 Ry estimated scf accuracy < 8568.25516901 Ry iteration # 8 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 27.8 total cpu time spent up to now is 5930.9 secs total energy = -1945.68208435 Ry Harris-Foulkes estimate = -3923.29418889 Ry estimated scf accuracy < 14292.85295831 Ry iteration # 9 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 27.8 total cpu time spent up to now is 6518.8 secs total energy = -2940.82958845 Ry Harris-Foulkes estimate = -2908.57737104 Ry estimated scf accuracy < 11638.21518937 Ry iteration # 10 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 18.8 negative rho (up, down): 2.930E+01 0.000E+00 total cpu time spent up to now is 6826.8 secs total energy = -365.89745484 Ry Harris-Foulkes estimate = -3130.40968704 Ry estimated scf accuracy < 12831.22662739 Ry iteration # 11 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 46.0 negative rho (up, down): 3.230E+00 0.000E+00 total cpu time spent up to now is 7894.0 secs total energy = -134.64738904 Ry Harris-Foulkes estimate = -35465.52612934 Ry estimated scf accuracy < 32186.01232717 Ry iteration # 12 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 34.2 negative rho (up, down): 4.786E+00 0.000E+00 total cpu time spent up to now is 8663.7 secs total energy = -4595.53139452 Ry Harris-Foulkes estimate = -4433.80804131 Ry estimated scf accuracy < 13263.13209354 Ry iteration # 13 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.0 negative rho (up, down): 7.231E+00 0.000E+00 total cpu time spent up to now is 8799.8 secs total energy = -5050.49103557 Ry Harris-Foulkes estimate = -4643.12897199 Ry estimated scf accuracy < 13834.63864114 Ry iteration # 14 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.064E+01 0.000E+00 total cpu time spent up to now is 8856.6 secs total energy = -5665.69657803 Ry Harris-Foulkes estimate = -5056.64985568 Ry estimated scf accuracy < 13945.18126000 Ry iteration # 15 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 negative rho (up, down): 1.919E+01 0.000E+00 total cpu time spent up to now is 8921.8 secs total energy = -6549.26493927 Ry Harris-Foulkes estimate = -5677.25978092 Ry estimated scf accuracy < 14368.01733719 Ry iteration # 16 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.2 negative rho (up, down): 3.341E+01 0.000E+00 total cpu time spent up to now is 9650.4 secs total energy = 9858.13073903 Ry Harris-Foulkes estimate = -7491.87207049 Ry estimated scf accuracy < 13340.48648813 Ry iteration # 17 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 61.0 negative rho (up, down): 2.431E+00 0.000E+00 total cpu time spent up to now is 11181.8 secs total energy = 864.19274664 Ry Harris-Foulkes estimate = -23522.59740918 Ry estimated scf accuracy < 32347.90886833 Ry iteration # 18 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 37.6 negative rho (up, down): 7.448E-01 0.000E+00 total cpu time spent up to now is 11996.6 secs total energy = -2011.61219306 Ry Harris-Foulkes estimate = -2485.41879607 Ry estimated scf accuracy < 5875.11741230 Ry iteration # 19 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 22.2 negative rho (up, down): 5.335E+00 0.000E+00 total cpu time spent up to now is 12333.2 secs total energy = -47.32050198 Ry Harris-Foulkes estimate = -2315.32071123 Ry estimated scf accuracy < 12042.26558977 Ry iteration # 20 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 30.8 negative rho (up, down): 9.992E-01 0.000E+00 total cpu time spent up to now is 13011.8 secs total energy = -288.19167051 Ry Harris-Foulkes estimate = -4243.55374469 Ry estimated scf accuracy < 19575.08657365 Ry iteration # 21 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 34.2 negative rho (up, down): 1.572E+00 0.000E+00 total cpu time spent up to now is 13745.5 secs total energy = -795.61722213 Ry Harris-Foulkes estimate = -2467.69810161 Ry estimated scf accuracy < 10029.15059744 Ry iteration # 22 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 34.4 negative rho (up, down): 1.730E+00 0.000E+00 total cpu time spent up to now is 14524.0 secs total energy = -4344.17281163 Ry Harris-Foulkes estimate = -4196.08082310 Ry estimated scf accuracy < 26094.18059946 Ry iteration # 23 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 negative rho (up, down): 9.994E-01 0.000E+00 total cpu time spent up to now is 14580.4 secs total energy = -3873.84208364 Ry Harris-Foulkes estimate = -4345.92875127 Ry estimated scf accuracy < 26462.49271039 Ry iteration # 24 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 7.803E-01 0.000E+00 total cpu time spent up to now is 14636.1 secs total energy = -1858.12882648 Ry Harris-Foulkes estimate = -3875.86022352 Ry estimated scf accuracy < 25925.20083322 Ry iteration # 25 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 43.4 negative rho (up, down): 6.751E-01 0.000E+00 total cpu time spent up to now is 15205.7 secs total energy = 3050.23451657 Ry Harris-Foulkes estimate = -2073.93163804 Ry estimated scf accuracy < 11345.28062398 Ry iteration # 26 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 38.0 negative rho (up, down): 1.550E-01 0.000E+00 total cpu time spent up to now is 16058.4 secs total energy = 4343.76579105 Ry Harris-Foulkes estimate = -9526.53565422 Ry estimated scf accuracy < 24378.35909082 Ry iteration # 27 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 41.2 negative rho (up, down): 1.284E-02 0.000E+00 total cpu time spent up to now is 17103.6 secs total energy = 1699.64051776 Ry Harris-Foulkes estimate = -5949.93020613 Ry estimated scf accuracy < 23771.93019350 Ry iteration # 28 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 33.0 negative rho (up, down): 8.530E-05 0.000E+00 total cpu time spent up to now is 17788.5 secs total energy = -1524.74137428 Ry Harris-Foulkes estimate = -1779.83712994 Ry estimated scf accuracy < 3577.53963575 Ry iteration # 29 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.0 total cpu time spent up to now is 18017.5 secs total energy = -1816.04213025 Ry Harris-Foulkes estimate = -1648.36794552 Ry estimated scf accuracy < 3085.03145225 Ry iteration # 30 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 18098.8 secs total energy = -1918.68942532 Ry Harris-Foulkes estimate = -1834.41429128 Ry estimated scf accuracy < 2561.09469596 Ry iteration # 31 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.2 negative rho (up, down): 1.412E-05 0.000E+00 total cpu time spent up to now is 18313.0 secs total energy = -1823.37291660 Ry Harris-Foulkes estimate = -1995.59312840 Ry estimated scf accuracy < 3692.95832239 Ry iteration # 32 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.0 total cpu time spent up to now is 18457.6 secs total energy = -1743.75792019 Ry Harris-Foulkes estimate = -1858.40853824 Ry estimated scf accuracy < 2632.90834324 Ry iteration # 33 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 total cpu time spent up to now is 18601.7 secs total energy = -1715.73470780 Ry Harris-Foulkes estimate = -1768.28824211 Ry estimated scf accuracy < 2275.13231129 Ry iteration # 34 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 negative rho (up, down): 5.034E-01 0.000E+00 total cpu time spent up to now is 18664.0 secs total energy = -1402.55554178 Ry Harris-Foulkes estimate = -1718.72513011 Ry estimated scf accuracy < 2191.42762428 Ry iteration # 35 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 55.2 total cpu time spent up to now is 19627.9 secs total energy = -842.16909330 Ry Harris-Foulkes estimate = -1970.89063301 Ry estimated scf accuracy < 9211.71699999 Ry iteration # 36 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.6 negative rho (up, down): 1.997E-01 0.000E+00 total cpu time spent up to now is 20089.1 secs total energy = 420.70839665 Ry Harris-Foulkes estimate = -1556.65354647 Ry estimated scf accuracy < 1638.29189626 Ry iteration # 37 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 41.2 negative rho (up, down): 8.088E-03 0.000E+00 total cpu time spent up to now is 21079.8 secs total energy = -452.46711536 Ry Harris-Foulkes estimate = -8991.26185795 Ry estimated scf accuracy < 27219.93640901 Ry iteration # 38 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 31.8 negative rho (up, down): 5.119E-03 0.000E+00 total cpu time spent up to now is 21785.3 secs total energy = -1728.44477957 Ry Harris-Foulkes estimate = -1765.71524410 Ry estimated scf accuracy < 13454.57272060 Ry iteration # 39 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 21848.0 secs total energy = -1460.47854223 Ry Harris-Foulkes estimate = -1730.93060643 Ry estimated scf accuracy < 13268.90427025 Ry iteration # 40 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.6 total cpu time spent up to now is 22076.4 secs total energy = -1615.50731624 Ry Harris-Foulkes estimate = -1524.13553251 Ry estimated scf accuracy < 9504.92675839 Ry iteration # 41 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 3.567E-02 0.000E+00 total cpu time spent up to now is 22132.0 secs total energy = -1769.71663900 Ry Harris-Foulkes estimate = -1618.42053226 Ry estimated scf accuracy < 10019.10743539 Ry iteration # 42 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.364E-02 0.000E+00 total cpu time spent up to now is 22187.6 secs total energy = -1762.23921906 Ry Harris-Foulkes estimate = -1778.20564396 Ry estimated scf accuracy < 12100.47406725 Ry iteration # 43 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.469E-02 0.000E+00 total cpu time spent up to now is 22243.2 secs total energy = -2089.45762628 Ry Harris-Foulkes estimate = -1762.52612935 Ry estimated scf accuracy < 11922.43232929 Ry iteration # 44 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.8 negative rho (up, down): 3.540E-02 0.000E+00 total cpu time spent up to now is 22434.3 secs total energy = -1690.69423906 Ry Harris-Foulkes estimate = -2166.43867677 Ry estimated scf accuracy < 18200.28148715 Ry iteration # 45 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 negative rho (up, down): 4.140E-01 0.000E+00 total cpu time spent up to now is 22533.9 secs total energy = 10321.58804725 Ry Harris-Foulkes estimate = -1731.78860343 Ry estimated scf accuracy < 14051.28242374 Ry iteration # 46 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 41.4 negative rho (up, down): 1.408E-01 0.000E+00 total cpu time spent up to now is 23463.1 secs total energy = -615.43463276 Ry Harris-Foulkes estimate = -21357.13532297 Ry estimated scf accuracy < 27179.42562177 Ry iteration # 47 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 30.2 negative rho (up, down): 7.552E-02 0.000E+00 total cpu time spent up to now is 24159.1 secs total energy = -1579.28474749 Ry Harris-Foulkes estimate = -3878.98223351 Ry estimated scf accuracy < 17011.94342015 Ry iteration # 48 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 18.8 negative rho (up, down): 1.528E-02 0.000E+00 total cpu time spent up to now is 24548.4 secs total energy = -840.78786472 Ry Harris-Foulkes estimate = -2029.40662007 Ry estimated scf accuracy < 10817.82877274 Ry iteration # 49 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.2 negative rho (up, down): 3.665E-03 0.000E+00 total cpu time spent up to now is 25464.3 secs total energy = 2276.61929803 Ry Harris-Foulkes estimate = -2799.98689539 Ry estimated scf accuracy < 24834.47493480 Ry iteration # 50 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 26.8 negative rho (up, down): 1.725E-02 0.000E+00 total cpu time spent up to now is 26052.9 secs total energy = 1278.65797688 Ry Harris-Foulkes estimate = -2742.61361637 Ry estimated scf accuracy < 12453.97859150 Ry iteration # 51 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 39.0 negative rho (up, down): 2.630E-02 0.000E+00 total cpu time spent up to now is 26904.8 secs total energy = -3517.20688532 Ry Harris-Foulkes estimate = -3014.33637601 Ry estimated scf accuracy < 19466.42765369 Ry iteration # 52 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.0 negative rho (up, down): 6.498E-01 0.000E+00 total cpu time spent up to now is 27061.3 secs total energy = -5481.55293616 Ry Harris-Foulkes estimate = -3565.39359088 Ry estimated scf accuracy < 23509.46684024 Ry iteration # 53 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.6 negative rho (up, down): 1.614E+00 0.000E+00 total cpu time spent up to now is 27429.0 secs total energy = -8371.88591414 Ry Harris-Foulkes estimate = -5832.43812724 Ry estimated scf accuracy < 25470.74745237 Ry iteration # 54 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 negative rho (up, down): 1.947E+01 0.000E+00 total cpu time spent up to now is 27485.6 secs total energy = 1750.25932287 Ry Harris-Foulkes estimate = -8376.61260716 Ry estimated scf accuracy < 25416.28314357 Ry iteration # 55 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 31.4 negative rho (up, down): 6.921E+00 0.000E+00 total cpu time spent up to now is 28166.8 secs total energy = 902.38296101 Ry Harris-Foulkes estimate = -3897.28975258 Ry estimated scf accuracy < 19045.96044897 Ry iteration # 56 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.2 negative rho (up, down): 1.542E+01 0.000E+00 total cpu time spent up to now is 28922.5 secs total energy = -2890.14860952 Ry Harris-Foulkes estimate = -3189.15100505 Ry estimated scf accuracy < 10333.12083798 Ry iteration # 57 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.8 negative rho (up, down): 4.143E+01 0.000E+00 total cpu time spent up to now is 29132.0 secs total energy = 2399.60411179 Ry Harris-Foulkes estimate = -2984.24850225 Ry estimated scf accuracy < 13029.83914713 Ry iteration # 58 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.6 negative rho (up, down): 3.955E+01 0.000E+00 total cpu time spent up to now is 30021.3 secs total energy = -7337.51447392 Ry Harris-Foulkes estimate = -5756.18660162 Ry estimated scf accuracy < 26726.43505047 Ry iteration # 59 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 2.257E+01 0.000E+00 total cpu time spent up to now is 30081.1 secs total energy = -3042.60532653 Ry Harris-Foulkes estimate = -7339.77643566 Ry estimated scf accuracy < 26366.12154140 Ry iteration # 60 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.0 negative rho (up, down): 6.195E+00 0.000E+00 total cpu time spent up to now is 30646.4 secs total energy = -11525.21435550 Ry Harris-Foulkes estimate = -3341.29739807 Ry estimated scf accuracy < 14493.18214372 Ry iteration # 61 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.8 negative rho (up, down): 1.818E+01 0.000E+00 total cpu time spent up to now is 30956.6 secs total energy = -11817.69185108 Ry Harris-Foulkes estimate = -13118.51156093 Ry estimated scf accuracy < 23341.78166900 Ry iteration # 62 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 37.0 negative rho (up, down): 1.350E+01 0.000E+00 total cpu time spent up to now is 31827.5 secs total energy = -6330.52298270 Ry Harris-Foulkes estimate = -13010.04395395 Ry estimated scf accuracy < 26421.08129243 Ry iteration # 63 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 37.4 negative rho (up, down): 1.086E+01 0.000E+00 total cpu time spent up to now is 32376.4 secs total energy = -6886.07359143 Ry Harris-Foulkes estimate = -6559.15699710 Ry estimated scf accuracy < 16808.43263322 Ry iteration # 64 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 35.0 negative rho (up, down): 2.057E+01 0.000E+00 total cpu time spent up to now is 33193.2 secs total energy = -10214.70745913 Ry Harris-Foulkes estimate = -7900.26228674 Ry estimated scf accuracy < 22406.24094989 Ry iteration # 65 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 57.2 negative rho (up, down): 1.120E+01 0.000E+00 total cpu time spent up to now is 33962.7 secs total energy = -6681.62663483 Ry Harris-Foulkes estimate = -10860.69309108 Ry estimated scf accuracy < 12752.20154426 Ry iteration # 66 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.4 negative rho (up, down): 1.811E+01 0.000E+00 total cpu time spent up to now is 34766.4 secs total energy = 3584.66380312 Ry Harris-Foulkes estimate = -7665.79175767 Ry estimated scf accuracy < 15814.92938326 Ry iteration # 67 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 55.8 negative rho (up, down): 1.199E+01 0.000E+00 total cpu time spent up to now is 36011.3 secs total energy = -1250.12126323 Ry Harris-Foulkes estimate = -33197.38378512 Ry estimated scf accuracy < 22864.26946180 Ry iteration # 68 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.8 negative rho (up, down): 5.698E-01 0.000E+00 total cpu time spent up to now is 36855.5 secs total energy = -7622.59149343 Ry Harris-Foulkes estimate = -9568.72897752 Ry estimated scf accuracy < 20858.44244128 Ry iteration # 69 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 negative rho (up, down): 4.784E-01 0.000E+00 total cpu time spent up to now is 36988.0 secs total energy = -7271.35604042 Ry Harris-Foulkes estimate = -7665.64824316 Ry estimated scf accuracy < 17557.67562914 Ry iteration # 70 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 5.054E-01 0.000E+00 total cpu time spent up to now is 37046.8 secs total energy = -7724.87227492 Ry Harris-Foulkes estimate = -7274.86228662 Ry estimated scf accuracy < 17175.29346456 Ry iteration # 71 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.604E-01 0.000E+00 total cpu time spent up to now is 37102.4 secs total energy = -6737.67640474 Ry Harris-Foulkes estimate = -7726.08194162 Ry estimated scf accuracy < 17568.10391231 Ry iteration # 72 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 negative rho (up, down): 3.897E+00 0.000E+00 total cpu time spent up to now is 37188.1 secs total energy = -8345.34171221 Ry Harris-Foulkes estimate = -6749.01085641 Ry estimated scf accuracy < 16833.43908924 Ry iteration # 73 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 negative rho (up, down): 1.101E+00 0.000E+00 total cpu time spent up to now is 37326.5 secs total energy = -4639.35301136 Ry Harris-Foulkes estimate = -8400.02817733 Ry estimated scf accuracy < 18990.31612800 Ry iteration # 74 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 21.2 negative rho (up, down): 3.923E+01 0.000E+00 total cpu time spent up to now is 37721.7 secs total energy = -6397.42599081 Ry Harris-Foulkes estimate = -4833.64774413 Ry estimated scf accuracy < 15192.13344456 Ry iteration # 75 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 59.8 negative rho (up, down): 3.536E+01 0.000E+00 total cpu time spent up to now is 38791.9 secs total energy = 5027.65815996 Ry Harris-Foulkes estimate = -8640.70599743 Ry estimated scf accuracy < 23747.49663958 Ry iteration # 76 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 37.8 negative rho (up, down): 1.896E+01 0.000E+00 total cpu time spent up to now is 39633.7 secs total energy = -2209.60600186 Ry Harris-Foulkes estimate = -9390.20479711 Ry estimated scf accuracy < 26672.17993132 Ry iteration # 77 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.2 negative rho (up, down): 5.971E-02 0.000E+00 total cpu time spent up to now is 40423.4 secs total energy = 928.18180030 Ry Harris-Foulkes estimate = -10293.82171323 Ry estimated scf accuracy < 23994.85290929 Ry iteration # 78 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 37.2 negative rho (up, down): 2.846E-01 0.000E+00 total cpu time spent up to now is 41203.0 secs total energy = -3336.58474820 Ry Harris-Foulkes estimate = -3491.70257416 Ry estimated scf accuracy < 9855.80858774 Ry iteration # 79 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 16.4 negative rho (up, down): 9.790E-01 0.000E+00 total cpu time spent up to now is 41400.9 secs total energy = -2641.69564062 Ry Harris-Foulkes estimate = -3427.49810741 Ry estimated scf accuracy < 9074.43068121 Ry iteration # 80 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 29.2 negative rho (up, down): 8.991E-01 0.000E+00 total cpu time spent up to now is 41770.7 secs total energy = -2787.81594871 Ry Harris-Foulkes estimate = -2858.38232411 Ry estimated scf accuracy < 7874.34838826 Ry iteration # 81 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 negative rho (up, down): 5.905E-01 0.000E+00 total cpu time spent up to now is 41827.1 secs total energy = -2507.59201284 Ry Harris-Foulkes estimate = -2791.21019452 Ry estimated scf accuracy < 7320.95702230 Ry iteration # 82 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 1.765E+00 0.000E+00 total cpu time spent up to now is 41886.1 secs total energy = -2058.92956106 Ry Harris-Foulkes estimate = -2514.06915991 Ry estimated scf accuracy < 7320.68330695 Ry iteration # 83 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 42.6 negative rho (up, down): 8.859E-01 0.000E+00 total cpu time spent up to now is 42494.9 secs total energy = -2298.42844907 Ry Harris-Foulkes estimate = -2258.40038420 Ry estimated scf accuracy < 5237.07348288 Ry iteration # 84 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.8 negative rho (up, down): 9.050E+00 0.000E+00 total cpu time spent up to now is 42640.8 secs total energy = -838.09626062 Ry Harris-Foulkes estimate = -2384.50225962 Ry estimated scf accuracy < 6318.16608505 Ry iteration # 85 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 54.8 negative rho (up, down): 3.234E+00 0.000E+00 total cpu time spent up to now is 43996.0 secs total energy = 5595.52852685 Ry Harris-Foulkes estimate = -12429.38215895 Ry estimated scf accuracy < 25856.01998700 Ry iteration # 86 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.4 negative rho (up, down): 3.968E+00 0.000E+00 total cpu time spent up to now is 44809.7 secs total energy = -2611.14495173 Ry Harris-Foulkes estimate = -3286.67130628 Ry estimated scf accuracy < 15987.61534810 Ry iteration # 87 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.8 negative rho (up, down): 2.960E+00 0.000E+00 total cpu time spent up to now is 44958.2 secs total energy = -1286.29798264 Ry Harris-Foulkes estimate = -2672.34471121 Ry estimated scf accuracy < 13534.35326102 Ry iteration # 88 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 53.0 negative rho (up, down): 8.461E-01 0.000E+00 total cpu time spent up to now is 45889.9 secs total energy = -1247.02009647 Ry Harris-Foulkes estimate = -1968.34346829 Ry estimated scf accuracy < 5961.73997022 Ry iteration # 89 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 24.2 negative rho (up, down): 4.888E-01 0.000E+00 total cpu time spent up to now is 46264.6 secs total energy = -1633.39596749 Ry Harris-Foulkes estimate = -1815.12456594 Ry estimated scf accuracy < 5610.38476774 Ry iteration # 90 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.2 negative rho (up, down): 6.141E-01 0.000E+00 total cpu time spent up to now is 46423.9 secs total energy = -1452.45601403 Ry Harris-Foulkes estimate = -1671.88988363 Ry estimated scf accuracy < 3906.96549074 Ry iteration # 91 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 28.0 negative rho (up, down): 1.064E-01 0.000E+00 total cpu time spent up to now is 46688.2 secs total energy = -1365.40847017 Ry Harris-Foulkes estimate = -1515.14282969 Ry estimated scf accuracy < 1858.09603999 Ry iteration # 92 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 38.2 negative rho (up, down): 2.471E-02 0.000E+00 total cpu time spent up to now is 47103.9 secs total energy = -1425.71524969 Ry Harris-Foulkes estimate = -1485.63962739 Ry estimated scf accuracy < 582.91731766 Ry iteration # 93 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 20.4 negative rho (up, down): 1.679E-02 0.000E+00 total cpu time spent up to now is 47322.6 secs total energy = -1490.62026015 Ry Harris-Foulkes estimate = -1481.38788390 Ry estimated scf accuracy < 2104.10472289 Ry iteration # 94 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 25.2 negative rho (up, down): 1.934E-02 0.000E+00 total cpu time spent up to now is 47730.5 secs total energy = -4364.06903365 Ry Harris-Foulkes estimate = -1686.30802941 Ry estimated scf accuracy < 13651.49631561 Ry iteration # 95 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 38.0 negative rho (up, down): 9.494E-03 0.000E+00 total cpu time spent up to now is 48586.7 secs total energy = -2120.84348826 Ry Harris-Foulkes estimate = -5963.07343444 Ry estimated scf accuracy < 26390.27347723 Ry iteration # 96 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 21.4 negative rho (up, down): 6.859E-05 0.000E+00 total cpu time spent up to now is 49099.5 secs total energy = -1496.60529501 Ry Harris-Foulkes estimate = -2744.94900577 Ry estimated scf accuracy < 22246.89189348 Ry iteration # 97 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.6 negative rho (up, down): 2.743E-02 0.000E+00 total cpu time spent up to now is 49430.2 secs total energy = -1616.73168838 Ry Harris-Foulkes estimate = -1634.45764337 Ry estimated scf accuracy < 17750.22409977 Ry iteration # 98 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 18.6 negative rho (up, down): 4.211E-02 0.000E+00 total cpu time spent up to now is 49593.2 secs total energy = -1443.52060344 Ry Harris-Foulkes estimate = -1659.13387976 Ry estimated scf accuracy < 15395.31633931 Ry iteration # 99 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 13.2 negative rho (up, down): 5.677E-02 0.000E+00 total cpu time spent up to now is 49692.7 secs total energy = -1393.13409119 Ry Harris-Foulkes estimate = -1456.61842174 Ry estimated scf accuracy < 14051.85341401 Ry iteration #100 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 negative rho (up, down): 8.053E-01 0.000E+00 total cpu time spent up to now is 49825.2 secs total energy = -1222.52131847 Ry Harris-Foulkes estimate = -1416.56097595 Ry estimated scf accuracy < 12751.44937930 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Al111.save init_run : 43.20s CPU 43.61s WALL ( 1 calls) electrons : 49677.92s CPU 49786.07s WALL ( 1 calls) Called by init_run: wfcinit : 29.61s CPU 29.81s WALL ( 1 calls) potinit : 3.80s CPU 3.82s WALL ( 1 calls) Called by electrons: c_bands : 48475.08s CPU 48555.77s WALL ( 100 calls) sum_band : 1053.22s CPU 1064.57s WALL ( 100 calls) v_of_rho : 59.84s CPU 59.88s WALL ( 101 calls) newd : 71.60s CPU 83.47s WALL ( 101 calls) mix_rho : 12.09s CPU 12.09s WALL ( 100 calls) Called by c_bands: init_us_2 : 27.33s CPU 27.32s WALL ( 1005 calls) cegterg : 48377.76s CPU 48457.50s WALL ( 856 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.46s WALL ( 500 calls) addusdens : 82.27s CPU 92.67s WALL ( 100 calls) Called by *egterg: h_psi : 26134.02s CPU 26153.94s WALL ( 13841 calls) s_psi : 3278.30s CPU 3277.66s WALL ( 13841 calls) g_psi : 89.36s CPU 89.51s WALL ( 12980 calls) cdiaghg : 5179.32s CPU 5179.29s WALL ( 13831 calls) Called by h_psi: add_vuspsi : 3292.10s CPU 3291.46s WALL ( 13841 calls) General routines calbec : 3416.86s CPU 3416.20s WALL ( 14341 calls) fft : 56.35s CPU 56.45s WALL ( 1613 calls) ffts : 1.19s CPU 1.20s WALL ( 201 calls) fftw : 13644.28s CPU 13656.46s WALL ( 3546598 calls) interpolate : 9.18s CPU 9.19s WALL ( 201 calls) davcio : 0.01s CPU 0.09s WALL ( 23 calls) Parallel routines fft_scatter : 5514.98s CPU 5525.75s WALL ( 3548412 calls) PWSCF : 13h48m CPU 13h50m WALL This run was terminated on: 2: 2:29 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[50608,1],0] Exit code: 2 --------------------------------------------------------------------------