Program PWSCF v.5.2.0 starts on 16Jul2015 at 10:39:43 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 242 242 64 29084 29084 4078 Max 243 243 65 29099 29099 4093 Sum 2905 2905 769 349057 349057 48969 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 = 40.0000 Ry charge density cutoff = 160.0000 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 -1.3781204 ) 2 Al tau( 2) = ( 0.1666667 0.2886752 -1.3781204 ) 3 Al tau( 3) = ( 0.3333333 0.5773503 -1.3781204 ) 4 Al tau( 4) = ( 0.3333333 0.0000000 -1.3781204 ) 5 Al tau( 5) = ( 0.5000000 0.2886752 -1.3781204 ) 6 Al tau( 6) = ( 0.6666667 0.5773503 -1.3781204 ) 7 Al tau( 7) = ( 0.6666667 0.0000000 -1.3781204 ) 8 Al tau( 8) = ( 0.8333334 0.2886752 -1.3781204 ) 9 Al tau( 9) = ( 1.0000000 0.5773503 -1.3781204 ) 10 Al tau( 10) = ( 0.0000000 0.1924501 -1.1059549 ) 11 Al tau( 11) = ( 0.1666667 0.4811253 -1.1059549 ) 12 Al tau( 12) = ( 0.3333333 0.7698004 -1.1059549 ) 13 Al tau( 13) = ( 0.3333333 0.1924501 -1.1059549 ) 14 Al tau( 14) = ( 0.5000000 0.4811253 -1.1059549 ) 15 Al tau( 15) = ( 0.6666667 0.7698004 -1.1059549 ) 16 Al tau( 16) = ( 0.6666667 0.1924501 -1.1059549 ) 17 Al tau( 17) = ( 0.8333334 0.4811253 -1.1059549 ) 18 Al tau( 18) = ( 1.0000000 0.7698004 -1.1059549 ) 19 Al tau( 19) = ( 0.1666667 0.0962251 -0.8337894 ) 20 Al tau( 20) = ( 0.3333333 0.3849002 -0.8337894 ) 21 Al tau( 21) = ( 0.5000000 0.6735753 -0.8337894 ) 22 Al tau( 22) = ( 0.5000000 0.0962251 -0.8337894 ) 23 Al tau( 23) = ( 0.6666667 0.3849002 -0.8337894 ) 24 Al tau( 24) = ( 0.8333334 0.6735753 -0.8337894 ) 25 Al tau( 25) = ( 0.8333334 0.0962251 -0.8337894 ) 26 Al tau( 26) = ( 1.0000000 0.3849002 -0.8337894 ) 27 Al tau( 27) = ( 1.1666667 0.6735753 -0.8337894 ) 28 O tau( 28) = ( 0.8731223 0.1746245 -0.5427486 ) 29 O tau( 29) = ( 0.1746245 0.1746245 -0.5427486 ) 30 O tau( 30) = ( 0.6984978 0.6984978 -0.5427486 ) 31 O tau( 31) = ( 0.3492489 0.6984978 -0.5427486 ) 32 O tau( 32) = ( 1.0477468 0.6984978 -0.5427486 ) 33 O tau( 33) = ( 0.1746245 0.4365611 -0.5427486 ) 34 O tau( 34) = ( 0.5238734 0.4365611 -0.5427486 ) 35 O tau( 35) = ( 0.5238734 0.1746245 -0.5427486 ) 36 O tau( 36) = ( 0.8731223 0.1746245 0.0393329 ) 37 O tau( 37) = ( 0.1746245 0.1746245 0.0393329 ) 38 O tau( 38) = ( 0.6984978 0.6984978 0.0393329 ) 39 O tau( 39) = ( 0.3492489 0.6984978 0.0393329 ) 40 O tau( 40) = ( 1.0477468 0.6984978 0.0393329 ) 41 O tau( 41) = ( 0.1746245 0.4365611 0.0393329 ) 42 O tau( 42) = ( 0.5238734 0.4365611 0.0393329 ) 43 O tau( 43) = ( 0.5238734 0.1746245 0.0393329 ) 44 O tau( 44) = ( 0.8731223 0.1746245 0.6214144 ) 45 O tau( 45) = ( 0.1746245 0.1746245 0.6214144 ) 46 O tau( 46) = ( 0.6984978 0.6984978 0.6214144 ) 47 O tau( 47) = ( 0.3492489 0.6984978 0.6214144 ) 48 O tau( 48) = ( 1.0477468 0.6984978 0.6214144 ) 49 O tau( 49) = ( 0.1746245 0.4365611 0.6214144 ) 50 O tau( 50) = ( 0.5238734 0.4365611 0.6214144 ) 51 O tau( 51) = ( 0.5238734 0.1746245 0.6214144 ) 52 O tau( 52) = ( 0.8731223 0.1746245 0.9124552 ) 53 O tau( 53) = ( 0.1746245 0.1746245 0.9124552 ) 54 O tau( 54) = ( 0.6984978 0.6984978 0.9124552 ) 55 O tau( 55) = ( 0.3492489 0.6984978 0.9124552 ) 56 O tau( 56) = ( 1.0477468 0.6984978 0.9124552 ) 57 O tau( 57) = ( 0.1746245 0.4365611 0.9124552 ) 58 O tau( 58) = ( 0.5238734 0.4365611 0.9124552 ) 59 O tau( 59) = ( 0.5238734 0.1746245 0.9124552 ) 60 H tau( 60) = ( 0.2627516 0.2428444 -0.5427486 ) 61 H tau( 61) = ( 0.0864973 0.2428444 -0.5427486 ) 62 H tau( 62) = ( 0.6120005 0.2428444 -0.5427486 ) 63 H tau( 63) = ( 0.4357462 0.2428444 -0.5427486 ) 64 H tau( 64) = ( 0.9612494 0.2428444 -0.5427486 ) 65 H tau( 65) = ( 0.7849951 0.2428444 -0.5427486 ) 66 H tau( 66) = ( 0.7866250 0.7667178 -0.5427486 ) 67 H tau( 67) = ( 0.6103707 0.7667178 -0.5427486 ) 68 H tau( 68) = ( 0.4373761 0.7667178 -0.5427486 ) 69 H tau( 69) = ( 0.2611218 0.7667178 -0.5427486 ) 70 H tau( 70) = ( 1.1358739 0.7667178 -0.5427486 ) 71 H tau( 71) = ( 0.9596196 0.7667178 -0.5427486 ) 72 H tau( 72) = ( 0.2627516 0.5047811 -0.5427486 ) 73 H tau( 73) = ( 0.0864973 0.5047811 -0.5427486 ) 74 H tau( 74) = ( 0.6120005 0.5047811 -0.5427486 ) 75 H tau( 75) = ( 0.4357462 0.5047811 -0.5427486 ) 76 H tau( 76) = ( 0.2627516 0.2428444 0.0393329 ) 77 H tau( 77) = ( 0.0864973 0.2428444 0.0393329 ) 78 H tau( 78) = ( 0.6120005 0.2428444 0.0393329 ) 79 H tau( 79) = ( 0.4357462 0.2428444 0.0393329 ) 80 H tau( 80) = ( 0.9612494 0.2428444 0.0393329 ) 81 H tau( 81) = ( 0.7849951 0.2428444 0.0393329 ) 82 H tau( 82) = ( 0.7866250 0.7667178 0.0393329 ) 83 H tau( 83) = ( 0.6103707 0.7667178 0.0393329 ) 84 H tau( 84) = ( 0.4373761 0.7667178 0.0393329 ) 85 H tau( 85) = ( 0.2611218 0.7667178 0.0393329 ) 86 H tau( 86) = ( 1.1358739 0.7667178 0.0393329 ) 87 H tau( 87) = ( 0.9596196 0.7667178 0.0393329 ) 88 H tau( 88) = ( 0.2627516 0.5047811 0.0393329 ) 89 H tau( 89) = ( 0.0864973 0.5047811 0.0393329 ) 90 H tau( 90) = ( 0.6120005 0.5047811 0.0393329 ) 91 H tau( 91) = ( 0.4357462 0.5047811 0.0393329 ) 92 H tau( 92) = ( 0.2627516 0.2428444 0.6214144 ) 93 H tau( 93) = ( 0.0864973 0.2428444 0.6214144 ) 94 H tau( 94) = ( 0.6120005 0.2428444 0.6214144 ) 95 H tau( 95) = ( 0.4357462 0.2428444 0.6214144 ) 96 H tau( 96) = ( 0.9612494 0.2428444 0.6214144 ) 97 H tau( 97) = ( 0.7849951 0.2428444 0.6214144 ) 98 H tau( 98) = ( 0.7866250 0.7667178 0.6214144 ) 99 H tau( 99) = ( 0.6103707 0.7667178 0.6214144 ) 100 H tau( 100) = ( 0.4373761 0.7667178 0.6214144 ) 101 H tau( 101) = ( 0.2611218 0.7667178 0.6214144 ) 102 H tau( 102) = ( 1.1358739 0.7667178 0.6214144 ) 103 H tau( 103) = ( 0.9596196 0.7667178 0.6214144 ) 104 H tau( 104) = ( 0.2627516 0.5047811 0.6214144 ) 105 H tau( 105) = ( 0.0864973 0.5047811 0.6214144 ) 106 H tau( 106) = ( 0.6120005 0.5047811 0.6214144 ) 107 H tau( 107) = ( 0.4357462 0.5047811 0.6214144 ) 108 H tau( 108) = ( 0.2627516 0.2428444 0.9124552 ) 109 H tau( 109) = ( 0.0864973 0.2428444 0.9124552 ) 110 H tau( 110) = ( 0.6120005 0.2428444 0.9124552 ) 111 H tau( 111) = ( 0.4357462 0.2428444 0.9124552 ) 112 H tau( 112) = ( 0.9612494 0.2428444 0.9124552 ) 113 H tau( 113) = ( 0.7849951 0.2428444 0.9124552 ) 114 H tau( 114) = ( 0.7866250 0.7667178 0.9124552 ) 115 H tau( 115) = ( 0.6103707 0.7667178 0.9124552 ) 116 H tau( 116) = ( 0.4373761 0.7667178 0.9124552 ) 117 H tau( 117) = ( 0.2611218 0.7667178 0.9124552 ) 118 H tau( 118) = ( 1.1358739 0.7667178 0.9124552 ) 119 H tau( 119) = ( 0.9596196 0.7667178 0.9124552 ) 120 H tau( 120) = ( 0.2627516 0.5047811 0.9124552 ) 121 H tau( 121) = ( 0.0864973 0.5047811 0.9124552 ) 122 H tau( 122) = ( 0.6120005 0.5047811 0.9124552 ) 123 H tau( 123) = ( 0.4357462 0.5047811 0.9124552 ) number of k points= 5 Methfessel-Paxton smearing, width (Ry)= 0.0500 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: 349057 G-vectors FFT dimensions: ( 72, 72, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.37 Mb ( 3670, 203) NL pseudopotentials 33.60 Mb ( 3670, 600) Each V/rho on FFT grid 1.27 Mb ( 82944) Each G-vector array 0.22 Mb ( 29088) G-vector shells 0.10 Mb ( 13370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 45.47 Mb ( 3670, 812) Each subspace H/S matrix 2.52 Mb ( 406, 406) Each matrix 1.86 Mb ( 600, 203) Arrays for rho mixing 10.12 Mb ( 82944, 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 15.9 secs per-process dynamical memory: 173.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 34.0 total cpu time spent up to now is 360.8 secs total energy = 51883.72213301 Ry Harris-Foulkes estimate = -9464.50511396 Ry estimated scf accuracy < 22182.99153976 Ry iteration # 2 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 61.0 total cpu time spent up to now is 1094.3 secs total energy = -5160.98226942 Ry Harris-Foulkes estimate = -54928.16322827 Ry estimated scf accuracy < 20670.81056048 Ry iteration # 3 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 39.2 total cpu time spent up to now is 1559.1 secs total energy = -9087.47243295 Ry Harris-Foulkes estimate = -18362.81674729 Ry estimated scf accuracy < 36372.75852392 Ry iteration # 4 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 33.6 total cpu time spent up to now is 1926.7 secs total energy = -10259.01786158 Ry Harris-Foulkes estimate = -13606.90218776 Ry estimated scf accuracy < 23294.13869367 Ry iteration # 5 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.8 total cpu time spent up to now is 2045.6 secs total energy = -6620.09316102 Ry Harris-Foulkes estimate = -10322.06432644 Ry estimated scf accuracy < 18867.29380921 Ry iteration # 6 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 55.6 total cpu time spent up to now is 2552.4 secs total energy = -5422.71410784 Ry Harris-Foulkes estimate = -7429.56419489 Ry estimated scf accuracy < 10355.24535774 Ry iteration # 7 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 32.0 total cpu time spent up to now is 2851.4 secs total energy = -5110.13445284 Ry Harris-Foulkes estimate = -6475.63784088 Ry estimated scf accuracy < 8932.53768804 Ry iteration # 8 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 2882.8 secs total energy = -3971.06433951 Ry Harris-Foulkes estimate = -5135.97032550 Ry estimated scf accuracy < 7536.63597330 Ry iteration # 9 ecut= 40.00 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 = 57.6 total cpu time spent up to now is 3239.1 secs total energy = -4021.21655932 Ry Harris-Foulkes estimate = -4387.39029248 Ry estimated scf accuracy < 3846.07259428 Ry iteration # 10 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.2 negative rho (up, down): 3.661E+01 0.000E+00 total cpu time spent up to now is 3326.9 secs total energy = 5402.89056223 Ry Harris-Foulkes estimate = -4173.38667284 Ry estimated scf accuracy < 3810.39689744 Ry iteration # 11 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 42.0 negative rho (up, down): 5.731E-01 0.000E+00 total cpu time spent up to now is 3857.8 secs total energy = 1695.39576532 Ry Harris-Foulkes estimate = -38898.43492558 Ry estimated scf accuracy < 38872.38998720 Ry iteration # 12 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 28.0 negative rho (up, down): 2.813E-01 0.000E+00 total cpu time spent up to now is 4209.2 secs total energy = -5338.28322911 Ry Harris-Foulkes estimate = -5639.31281286 Ry estimated scf accuracy < 23655.83006736 Ry iteration # 13 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 negative rho (up, down): 2.134E-01 0.000E+00 total cpu time spent up to now is 4274.2 secs total energy = -5135.44593865 Ry Harris-Foulkes estimate = -5377.57820538 Ry estimated scf accuracy < 23825.17696830 Ry iteration # 14 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 6.485E-01 0.000E+00 total cpu time spent up to now is 4298.1 secs total energy = -4391.57274682 Ry Harris-Foulkes estimate = -5136.03149059 Ry estimated scf accuracy < 23712.18786038 Ry iteration # 15 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 5.283E-01 0.000E+00 total cpu time spent up to now is 4330.2 secs total energy = -4134.20124607 Ry Harris-Foulkes estimate = -4395.58382761 Ry estimated scf accuracy < 23521.42688699 Ry iteration # 16 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 4.458E-01 0.000E+00 total cpu time spent up to now is 4388.6 secs total energy = -3409.70573915 Ry Harris-Foulkes estimate = -4179.66441659 Ry estimated scf accuracy < 22316.49716504 Ry iteration # 17 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 negative rho (up, down): 2.988E+00 0.000E+00 total cpu time spent up to now is 4424.7 secs total energy = -2423.48830278 Ry Harris-Foulkes estimate = -3418.42865916 Ry estimated scf accuracy < 21217.43175293 Ry iteration # 18 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 6.096E-01 0.000E+00 total cpu time spent up to now is 4461.3 secs total energy = -2481.61788172 Ry Harris-Foulkes estimate = -2439.08575885 Ry estimated scf accuracy < 21252.20932364 Ry iteration # 19 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.292E+02 0.000E+00 total cpu time spent up to now is 4490.4 secs total energy = 25340.94677718 Ry Harris-Foulkes estimate = -2488.39941929 Ry estimated scf accuracy < 20888.39184453 Ry iteration # 20 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 59.0 negative rho (up, down): 4.252E+01 0.000E+00 total cpu time spent up to now is 5202.2 secs total energy = -8722.71866586 Ry Harris-Foulkes estimate = -63648.33325557 Ry estimated scf accuracy < 44194.69554538 Ry iteration # 21 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 36.6 negative rho (up, down): 2.682E+01 0.000E+00 total cpu time spent up to now is 5642.3 secs total energy = 221.48019516 Ry Harris-Foulkes estimate = -18941.37214951 Ry estimated scf accuracy < 35738.43194307 Ry iteration # 22 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 30.2 negative rho (up, down): 1.862E+00 0.000E+00 total cpu time spent up to now is 5978.7 secs total energy = -407.17895940 Ry Harris-Foulkes estimate = -6953.53066549 Ry estimated scf accuracy < 11860.04028488 Ry iteration # 23 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 24.2 negative rho (up, down): 2.960E+00 0.000E+00 total cpu time spent up to now is 6288.0 secs total energy = -4509.38645425 Ry Harris-Foulkes estimate = -6657.34312407 Ry estimated scf accuracy < 20275.79514300 Ry iteration # 24 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 negative rho (up, down): 3.337E+00 0.000E+00 total cpu time spent up to now is 6355.9 secs total energy = -3800.23175953 Ry Harris-Foulkes estimate = -4576.01730201 Ry estimated scf accuracy < 17562.20164159 Ry iteration # 25 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 30.6 negative rho (up, down): 2.570E+00 0.000E+00 total cpu time spent up to now is 6537.2 secs total energy = -2042.44460229 Ry Harris-Foulkes estimate = -3877.08112519 Ry estimated scf accuracy < 13573.88562095 Ry iteration # 26 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 32.4 negative rho (up, down): 2.667E+00 0.000E+00 total cpu time spent up to now is 6820.9 secs total energy = -2548.83590762 Ry Harris-Foulkes estimate = -2463.73564156 Ry estimated scf accuracy < 8550.82159911 Ry iteration # 27 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 2.377E+00 0.000E+00 total cpu time spent up to now is 6848.4 secs total energy = -2406.71088747 Ry Harris-Foulkes estimate = -2564.11436989 Ry estimated scf accuracy < 7823.09059225 Ry iteration # 28 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 negative rho (up, down): 1.143E+02 0.000E+00 total cpu time spent up to now is 6885.0 secs total energy = 3611.14090069 Ry Harris-Foulkes estimate = -2449.97376984 Ry estimated scf accuracy < 9326.80090701 Ry iteration # 29 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 53.2 negative rho (up, down): 8.879E+00 0.000E+00 total cpu time spent up to now is 7583.0 secs total energy = -8004.27833757 Ry Harris-Foulkes estimate = -29705.24726539 Ry estimated scf accuracy < 37713.96629578 Ry iteration # 30 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 39.2 negative rho (up, down): 9.686E+00 0.000E+00 total cpu time spent up to now is 8047.8 secs total energy = -11818.32581477 Ry Harris-Foulkes estimate = -11367.59678670 Ry estimated scf accuracy < 23885.86082487 Ry iteration # 31 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 negative rho (up, down): 8.304E+00 0.000E+00 total cpu time spent up to now is 8076.2 secs total energy = -11225.82852539 Ry Harris-Foulkes estimate = -11823.46366774 Ry estimated scf accuracy < 23656.67793766 Ry iteration # 32 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 22.8 negative rho (up, down): 2.528E+00 0.000E+00 total cpu time spent up to now is 8230.3 secs total energy = -5922.74491264 Ry Harris-Foulkes estimate = -11347.30640130 Ry estimated scf accuracy < 19156.80973163 Ry iteration # 33 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 29.6 negative rho (up, down): 8.152E-01 0.000E+00 total cpu time spent up to now is 8563.6 secs total energy = -191.29020740 Ry Harris-Foulkes estimate = -6487.54630137 Ry estimated scf accuracy < 14754.06344289 Ry iteration # 34 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 35.0 negative rho (up, down): 6.545E-01 0.000E+00 total cpu time spent up to now is 8921.0 secs total energy = -961.24344098 Ry Harris-Foulkes estimate = -1468.66102899 Ry estimated scf accuracy < 5423.75023947 Ry iteration # 35 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 22.8 negative rho (up, down): 5.582E-02 0.000E+00 total cpu time spent up to now is 9100.8 secs total energy = -1132.06607757 Ry Harris-Foulkes estimate = -1204.73495839 Ry estimated scf accuracy < 881.13400736 Ry iteration # 36 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.632E+00 0.000E+00 total cpu time spent up to now is 9124.7 secs total energy = -750.27129182 Ry Harris-Foulkes estimate = -1136.91229900 Ry estimated scf accuracy < 592.09421664 Ry iteration # 37 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 22.8 negative rho (up, down): 2.960E-01 0.000E+00 total cpu time spent up to now is 9358.7 secs total energy = -743.36851127 Ry Harris-Foulkes estimate = -1823.52645871 Ry estimated scf accuracy < 11529.19582273 Ry iteration # 38 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 28.8 negative rho (up, down): 1.912E-01 0.000E+00 total cpu time spent up to now is 9622.2 secs total energy = -281.07785049 Ry Harris-Foulkes estimate = -1151.53706218 Ry estimated scf accuracy < 4983.48429525 Ry iteration # 39 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 31.2 negative rho (up, down): 2.042E-01 0.000E+00 total cpu time spent up to now is 9952.2 secs total energy = -606.46457142 Ry Harris-Foulkes estimate = -1679.83438620 Ry estimated scf accuracy < 12016.11472240 Ry iteration # 40 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 47.2 negative rho (up, down): 2.695E-01 0.000E+00 total cpu time spent up to now is 10272.9 secs total energy = -940.88507297 Ry Harris-Foulkes estimate = -867.78614237 Ry estimated scf accuracy < 486.38008609 Ry iteration # 41 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 17.8 negative rho (up, down): 4.005E-01 0.000E+00 total cpu time spent up to now is 10367.5 secs total energy = -2024.36757061 Ry Harris-Foulkes estimate = -1053.05985300 Ry estimated scf accuracy < 5027.95301114 Ry iteration # 42 ecut= 40.00 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 = 20.0 negative rho (up, down): 1.177E+00 0.000E+00 total cpu time spent up to now is 10502.9 secs total energy = -2228.04940713 Ry Harris-Foulkes estimate = -2306.91323980 Ry estimated scf accuracy < 12056.83537792 Ry iteration # 43 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 negative rho (up, down): 1.453E+00 0.000E+00 total cpu time spent up to now is 10551.0 secs total energy = -1859.63737572 Ry Harris-Foulkes estimate = -2239.83421808 Ry estimated scf accuracy < 12112.52138038 Ry iteration # 44 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 negative rho (up, down): 2.062E-01 0.000E+00 total cpu time spent up to now is 10576.9 secs total energy = -1703.36494120 Ry Harris-Foulkes estimate = -1867.56209862 Ry estimated scf accuracy < 11409.03209097 Ry iteration # 45 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 negative rho (up, down): 4.588E-02 0.000E+00 total cpu time spent up to now is 10601.1 secs total energy = -426.46880922 Ry Harris-Foulkes estimate = -1704.72525225 Ry estimated scf accuracy < 11553.21114541 Ry iteration # 46 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 37.2 negative rho (up, down): 3.432E-01 0.000E+00 total cpu time spent up to now is 10971.9 secs total energy = -1009.61305568 Ry Harris-Foulkes estimate = -1029.90177158 Ry estimated scf accuracy < 1603.21215110 Ry iteration # 47 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.4 negative rho (up, down): 2.151E-01 0.000E+00 total cpu time spent up to now is 11045.2 secs total energy = -830.98101084 Ry Harris-Foulkes estimate = -1032.02455850 Ry estimated scf accuracy < 1680.18026564 Ry iteration # 48 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 26.4 negative rho (up, down): 2.157E-03 0.000E+00 total cpu time spent up to now is 11236.1 secs total energy = -699.22043369 Ry Harris-Foulkes estimate = -1007.13649159 Ry estimated scf accuracy < 1784.77249860 Ry iteration # 49 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 23.6 negative rho (up, down): 7.851E-07 0.000E+00 total cpu time spent up to now is 11449.2 secs total energy = -545.56862305 Ry Harris-Foulkes estimate = -963.73693566 Ry estimated scf accuracy < 3395.81288044 Ry iteration # 50 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 26.2 negative rho (up, down): 7.890E-02 0.000E+00 total cpu time spent up to now is 11698.8 secs total energy = -2069.20210377 Ry Harris-Foulkes estimate = -1151.26292606 Ry estimated scf accuracy < 7178.92454106 Ry iteration # 51 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 22.0 negative rho (up, down): 2.174E-02 0.000E+00 total cpu time spent up to now is 11895.3 secs total energy = -780.25135032 Ry Harris-Foulkes estimate = -2364.80080054 Ry estimated scf accuracy < 12057.19075015 Ry iteration # 52 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.8 negative rho (up, down): 1.733E-03 0.000E+00 total cpu time spent up to now is 12204.1 secs total energy = -884.18615070 Ry Harris-Foulkes estimate = -1028.54709079 Ry estimated scf accuracy < 1771.59606895 Ry iteration # 53 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.6 negative rho (up, down): 3.016E-06 0.000E+00 total cpu time spent up to now is 12290.6 secs total energy = -926.77936862 Ry Harris-Foulkes estimate = -917.65153997 Ry estimated scf accuracy < 1423.87141222 Ry iteration # 54 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 6.549E-07 0.000E+00 total cpu time spent up to now is 12317.2 secs total energy = -850.43126967 Ry Harris-Foulkes estimate = -930.45811081 Ry estimated scf accuracy < 1809.80775976 Ry iteration # 55 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 29.8 negative rho (up, down): 3.806E-07 0.000E+00 total cpu time spent up to now is 12441.0 secs total energy = -880.70584262 Ry Harris-Foulkes estimate = -888.41424815 Ry estimated scf accuracy < 552.92838700 Ry iteration # 56 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 negative rho (up, down): 1.863E-06 0.000E+00 total cpu time spent up to now is 12479.0 secs total energy = -678.93727812 Ry Harris-Foulkes estimate = -886.83963965 Ry estimated scf accuracy < 732.20911121 Ry iteration # 57 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 24.6 total cpu time spent up to now is 12730.7 secs total energy = -340.91725976 Ry Harris-Foulkes estimate = -1198.60562298 Ry estimated scf accuracy < 6760.77242847 Ry iteration # 58 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 34.8 total cpu time spent up to now is 13036.6 secs total energy = -1059.86860523 Ry Harris-Foulkes estimate = -954.57396897 Ry estimated scf accuracy < 2717.31903946 Ry iteration # 59 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 17.4 total cpu time spent up to now is 13153.8 secs total energy = -1332.56657426 Ry Harris-Foulkes estimate = -1157.69300837 Ry estimated scf accuracy < 8502.41284662 Ry iteration # 60 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.6 total cpu time spent up to now is 13243.1 secs total energy = -1532.25609907 Ry Harris-Foulkes estimate = -1378.23485702 Ry estimated scf accuracy < 12036.89445441 Ry iteration # 61 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 13269.9 secs total energy = -1171.56366255 Ry Harris-Foulkes estimate = -1535.40592189 Ry estimated scf accuracy < 12312.60750017 Ry iteration # 62 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 13293.8 secs total energy = -1212.59579982 Ry Harris-Foulkes estimate = -1177.09317438 Ry estimated scf accuracy < 10557.41307671 Ry iteration # 63 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 13317.7 secs total energy = -1284.22282748 Ry Harris-Foulkes estimate = -1212.95307770 Ry estimated scf accuracy < 10817.57713507 Ry iteration # 64 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 13341.6 secs total energy = -1400.13067188 Ry Harris-Foulkes estimate = -1286.12674128 Ry estimated scf accuracy < 10518.51991982 Ry iteration # 65 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 13365.5 secs total energy = -3281.33080742 Ry Harris-Foulkes estimate = -1402.84591478 Ry estimated scf accuracy < 11518.84721846 Ry iteration # 66 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.0 negative rho (up, down): 1.090E+00 0.000E+00 total cpu time spent up to now is 13507.2 secs total energy = -115.16903570 Ry Harris-Foulkes estimate = -3518.31468922 Ry estimated scf accuracy < 19307.04613147 Ry iteration # 67 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 31.8 negative rho (up, down): 1.486E-01 0.000E+00 total cpu time spent up to now is 13851.0 secs total energy = -2124.35633440 Ry Harris-Foulkes estimate = -1918.46209511 Ry estimated scf accuracy < 3454.31394579 Ry iteration # 68 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 31.0 negative rho (up, down): 6.795E-04 0.000E+00 total cpu time spent up to now is 14192.9 secs total energy = -1316.55881710 Ry Harris-Foulkes estimate = -6976.31968309 Ry estimated scf accuracy < 18792.53674133 Ry iteration # 69 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.0 negative rho (up, down): 9.469E-06 0.000E+00 total cpu time spent up to now is 14408.0 secs total energy = -2017.19268327 Ry Harris-Foulkes estimate = -2008.53686147 Ry estimated scf accuracy < 14144.61708219 Ry iteration # 70 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.2 negative rho (up, down): 8.112E-01 0.000E+00 total cpu time spent up to now is 14510.7 secs total energy = -2056.11192263 Ry Harris-Foulkes estimate = -2132.77141466 Ry estimated scf accuracy < 13600.26391435 Ry iteration # 71 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 23.0 negative rho (up, down): 9.751E-02 0.000E+00 total cpu time spent up to now is 14644.3 secs total energy = 2741.60351160 Ry Harris-Foulkes estimate = -2142.78030047 Ry estimated scf accuracy < 11660.45067333 Ry iteration # 72 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 34.0 negative rho (up, down): 5.660E-01 0.000E+00 total cpu time spent up to now is 15001.9 secs total energy = -195.94246009 Ry Harris-Foulkes estimate = -3722.91646611 Ry estimated scf accuracy < 18079.03801971 Ry iteration # 73 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 28.4 negative rho (up, down): 5.594E-03 0.000E+00 total cpu time spent up to now is 15316.8 secs total energy = -649.61378127 Ry Harris-Foulkes estimate = -1568.41157224 Ry estimated scf accuracy < 16318.95477994 Ry iteration # 74 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 36.4 negative rho (up, down): 7.908E-08 0.000E+00 total cpu time spent up to now is 15590.8 secs total energy = -730.61264927 Ry Harris-Foulkes estimate = -991.41993895 Ry estimated scf accuracy < 3185.41435895 Ry iteration # 75 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 19.8 negative rho (up, down): 5.227E-07 0.000E+00 total cpu time spent up to now is 15761.7 secs total energy = -872.57226629 Ry Harris-Foulkes estimate = -1142.09991515 Ry estimated scf accuracy < 1616.46295673 Ry iteration # 76 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 20.2 negative rho (up, down): 2.075E-06 0.000E+00 total cpu time spent up to now is 15929.4 secs total energy = -1196.39401612 Ry Harris-Foulkes estimate = -1107.76960354 Ry estimated scf accuracy < 3273.63047200 Ry iteration # 77 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 13.8 negative rho (up, down): 4.826E-07 0.000E+00 total cpu time spent up to now is 16011.7 secs total energy = -936.37781717 Ry Harris-Foulkes estimate = -1226.07644986 Ry estimated scf accuracy < 6034.07641573 Ry iteration # 78 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 30.2 negative rho (up, down): 4.862E-07 0.000E+00 total cpu time spent up to now is 16147.3 secs total energy = -1056.99306620 Ry Harris-Foulkes estimate = -1036.30507434 Ry estimated scf accuracy < 2180.65566802 Ry iteration # 79 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 6.096E-04 0.000E+00 total cpu time spent up to now is 16171.2 secs total energy = -1049.93831266 Ry Harris-Foulkes estimate = -1058.28403431 Ry estimated scf accuracy < 2170.02087104 Ry iteration # 80 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.966E-02 0.000E+00 total cpu time spent up to now is 16195.1 secs total energy = -1004.69741866 Ry Harris-Foulkes estimate = -1051.90943341 Ry estimated scf accuracy < 2161.84499795 Ry iteration # 81 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 24.2 negative rho (up, down): 6.858E-01 0.000E+00 total cpu time spent up to now is 16316.7 secs total energy = -463.32620256 Ry Harris-Foulkes estimate = -1040.81930401 Ry estimated scf accuracy < 1403.65812665 Ry iteration # 82 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 32.4 negative rho (up, down): 9.024E-03 0.000E+00 total cpu time spent up to now is 16678.7 secs total energy = 222.41913007 Ry Harris-Foulkes estimate = -3719.90361001 Ry estimated scf accuracy < 21200.84154570 Ry iteration # 83 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 29.0 negative rho (up, down): 1.701E-02 0.000E+00 total cpu time spent up to now is 17011.5 secs total energy = -952.52355295 Ry Harris-Foulkes estimate = -1021.88155773 Ry estimated scf accuracy < 696.18704793 Ry iteration # 84 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 18.2 negative rho (up, down): 7.721E-03 0.000E+00 total cpu time spent up to now is 17114.8 secs total energy = -1009.74564388 Ry Harris-Foulkes estimate = -1097.45136966 Ry estimated scf accuracy < 4415.14380545 Ry iteration # 85 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 negative rho (up, down): 3.461E-06 0.000E+00 total cpu time spent up to now is 17151.7 secs total energy = -809.05672426 Ry Harris-Foulkes estimate = -1024.57140866 Ry estimated scf accuracy < 3019.68134266 Ry iteration # 86 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 28.6 negative rho (up, down): 5.952E-03 0.000E+00 total cpu time spent up to now is 17369.5 secs total energy = -535.16589072 Ry Harris-Foulkes estimate = -1082.19822071 Ry estimated scf accuracy < 1769.61916627 Ry iteration # 87 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 31.2 negative rho (up, down): 7.023E-03 0.000E+00 total cpu time spent up to now is 17685.4 secs total energy = -1218.48422237 Ry Harris-Foulkes estimate = -1355.91639326 Ry estimated scf accuracy < 9833.20793261 Ry iteration # 88 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 4.134E-02 0.000E+00 total cpu time spent up to now is 17709.3 secs total energy = -1227.77558810 Ry Harris-Foulkes estimate = -1221.66961434 Ry estimated scf accuracy < 9143.63476263 Ry iteration # 89 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 3.486E-02 0.000E+00 total cpu time spent up to now is 17733.1 secs total energy = -2086.48691463 Ry Harris-Foulkes estimate = -1228.23409404 Ry estimated scf accuracy < 9459.50905884 Ry iteration # 90 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 15.4 negative rho (up, down): 4.380E-02 0.000E+00 total cpu time spent up to now is 17831.4 secs total energy = -2208.43207650 Ry Harris-Foulkes estimate = -2193.96608854 Ry estimated scf accuracy < 14091.35394011 Ry iteration # 91 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 negative rho (up, down): 2.877E-01 0.000E+00 total cpu time spent up to now is 17864.1 secs total energy = -2771.60835964 Ry Harris-Foulkes estimate = -2221.07112670 Ry estimated scf accuracy < 12749.48590138 Ry iteration # 92 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.8 negative rho (up, down): 1.893E-01 0.000E+00 total cpu time spent up to now is 17938.1 secs total energy = -2976.72139154 Ry Harris-Foulkes estimate = -2798.10155100 Ry estimated scf accuracy < 14638.21669904 Ry iteration # 93 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.040E-01 0.000E+00 total cpu time spent up to now is 17963.2 secs total energy = -2835.62987766 Ry Harris-Foulkes estimate = -2985.52912348 Ry estimated scf accuracy < 14345.70053414 Ry iteration # 94 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 17987.1 secs total energy = -4312.58377572 Ry Harris-Foulkes estimate = -2842.31970641 Ry estimated scf accuracy < 13486.32887608 Ry iteration # 95 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 19.8 negative rho (up, down): 8.852E+00 0.000E+00 total cpu time spent up to now is 18119.7 secs total energy = 23630.40289985 Ry Harris-Foulkes estimate = -4524.56131521 Ry estimated scf accuracy < 19373.49560981 Ry iteration # 96 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 40.2 negative rho (up, down): 5.811E+00 0.000E+00 total cpu time spent up to now is 18625.3 secs total energy = -4404.29623188 Ry Harris-Foulkes estimate = -29827.27122106 Ry estimated scf accuracy < 24951.84074651 Ry iteration # 97 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 27.2 negative rho (up, down): 2.677E+00 0.000E+00 total cpu time spent up to now is 18939.3 secs total energy = -5718.24934219 Ry Harris-Foulkes estimate = -8203.75025170 Ry estimated scf accuracy < 24508.09743529 Ry iteration # 98 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 18.8 negative rho (up, down): 2.002E+00 0.000E+00 total cpu time spent up to now is 19106.4 secs total energy = -1796.65801483 Ry Harris-Foulkes estimate = -5969.32306135 Ry estimated scf accuracy < 17839.58981100 Ry iteration # 99 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 33.2 negative rho (up, down): 1.397E-01 0.000E+00 total cpu time spent up to now is 19506.3 secs total energy = -1178.23570558 Ry Harris-Foulkes estimate = -5239.24960040 Ry estimated scf accuracy < 25141.18905249 Ry iteration #100 ecut= 40.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 23.4 negative rho (up, down): 2.523E-03 0.000E+00 total cpu time spent up to now is 19791.6 secs total energy = 3443.83914312 Ry Harris-Foulkes estimate = -3895.15972815 Ry estimated scf accuracy < 13626.99702522 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Al111.save init_run : 15.67s CPU 15.86s WALL ( 1 calls) electrons : 19736.07s CPU 19777.01s WALL ( 1 calls) Called by init_run: wfcinit : 13.71s CPU 13.87s WALL ( 1 calls) potinit : 0.52s CPU 0.52s WALL ( 1 calls) Called by electrons: c_bands : 19357.81s CPU 19397.13s WALL ( 100 calls) sum_band : 359.90s CPU 360.25s WALL ( 100 calls) v_of_rho : 7.36s CPU 7.35s WALL ( 101 calls) newd : 8.59s CPU 8.62s WALL ( 101 calls) mix_rho : 1.97s CPU 1.98s WALL ( 100 calls) Called by c_bands: init_us_2 : 15.36s CPU 15.43s WALL ( 1005 calls) cegterg : 19305.47s CPU 19344.01s WALL ( 785 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.36s WALL ( 500 calls) addusdens : 8.72s CPU 8.73s WALL ( 100 calls) Called by *egterg: h_psi : 8295.72s CPU 8303.57s WALL ( 11373 calls) s_psi : 1376.41s CPU 1376.65s WALL ( 11373 calls) g_psi : 35.95s CPU 36.29s WALL ( 10583 calls) cdiaghg : 3992.32s CPU 3992.71s WALL ( 11363 calls) Called by h_psi: add_vuspsi : 1392.33s CPU 1392.32s WALL ( 11373 calls) General routines calbec : 1469.62s CPU 1469.71s WALL ( 11873 calls) fft : 3.65s CPU 3.77s WALL ( 1312 calls) fftw : 5038.39s CPU 5045.15s WALL ( 2719368 calls) davcio : 0.00s CPU 0.05s WALL ( 23 calls) Parallel routines fft_scatter : 1876.72s CPU 1880.30s WALL ( 2720680 calls) PWSCF : 5h29m CPU 5h30m WALL This run was terminated on: 16: 9:45 16Jul2015 =------------------------------------------------------------------------------= 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: [[55338,1],0] Exit code: 2 --------------------------------------------------------------------------