Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:54:54 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 Serial multi-threaded version, running on 4 processor cores Reading input from pbeq2d.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 211 85 6423 2085 459 bravais-lattice index = 2 lattice parameter (alat) = 6.6730 a.u. unit-cell volume = 74.2843 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0) celldm(1)= 6.672968 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Cu.pz-d-rrkjus.UPF MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7 Pseudo is Ultrasoft, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 3 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 103.10000 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 47 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( -0.1000000 0.1000000 -0.1000000), wk = 0.0160000 k( 3) = ( -0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 4) = ( -0.3000000 0.3000000 -0.3000000), wk = 0.0160000 k( 5) = ( -0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0080000 k( 7) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0120000 k( 8) = ( -0.1000000 0.3000000 -0.1000000), wk = 0.0480000 k( 9) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0480000 k( 10) = ( -0.3000000 0.5000000 -0.3000000), wk = 0.0480000 k( 11) = ( 0.6000000 -0.4000000 0.6000000), wk = 0.0480000 k( 12) = ( 0.5000000 -0.3000000 0.5000000), wk = 0.0480000 k( 13) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0480000 k( 14) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0480000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0240000 k( 16) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0120000 k( 17) = ( -0.1000000 0.5000000 -0.1000000), wk = 0.0480000 k( 18) = ( -0.2000000 0.6000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.7000000 -0.3000000 0.7000000), wk = 0.0480000 k( 20) = ( 0.6000000 -0.2000000 0.6000000), wk = 0.0480000 k( 21) = ( 0.5000000 -0.1000000 0.5000000), wk = 0.0480000 k( 22) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0240000 k( 23) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0120000 k( 24) = ( -0.1000000 0.7000000 -0.1000000), wk = 0.0480000 k( 25) = ( 0.8000000 -0.2000000 0.8000000), wk = 0.0480000 k( 26) = ( 0.7000000 -0.1000000 0.7000000), wk = 0.0480000 k( 27) = ( 0.6000000 -0.0000000 0.6000000), wk = 0.0240000 k( 28) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0120000 k( 29) = ( 0.9000000 -0.1000000 0.9000000), wk = 0.0480000 k( 30) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0240000 k( 31) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0060000 k( 32) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 33) = ( -0.3000000 0.5000000 -0.1000000), wk = 0.0960000 k( 34) = ( 0.6000000 -0.4000000 0.8000000), wk = 0.0960000 k( 35) = ( 0.5000000 -0.3000000 0.7000000), wk = 0.0480000 k( 36) = ( -0.2000000 0.6000000 0.0000000), wk = 0.0480000 k( 37) = ( 0.7000000 -0.3000000 0.9000000), wk = 0.0960000 k( 38) = ( 0.6000000 -0.2000000 0.8000000), wk = 0.0960000 k( 39) = ( 0.5000000 -0.1000000 0.7000000), wk = 0.0960000 k( 40) = ( 0.4000000 0.0000000 0.6000000), wk = 0.0480000 k( 41) = ( 0.8000000 -0.2000000 1.0000000), wk = 0.0480000 k( 42) = ( 0.7000000 -0.1000000 0.9000000), wk = 0.0960000 k( 43) = ( 0.6000000 0.0000000 0.8000000), wk = 0.0480000 k( 44) = ( -0.2000000 -1.0000000 0.0000000), wk = 0.0240000 k( 45) = ( 0.6000000 -0.2000000 1.0000000), wk = 0.0480000 k( 46) = ( 0.5000000 -0.1000000 0.9000000), wk = 0.0480000 k( 47) = ( -0.4000000 -1.0000000 0.0000000), wk = 0.0240000 Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 2085 G-vectors FFT dimensions: ( 18, 18, 18) Estimated max dynamical RAM per process > 16.00MB Initial potential from superposition of free atoms starting charge 10.99968, renormalised to 11.00000 Starting wfc are 6 randomized atomic wfcs + 44 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 14.1 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 8.8 secs total energy = -87.78064296 Ry Harris-Foulkes estimate = -87.87225711 Ry estimated scf accuracy < 0.22558050 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 1.0 total cpu time spent up to now is 11.1 secs total energy = -87.80837971 Ry Harris-Foulkes estimate = -87.81078694 Ry estimated scf accuracy < 0.00581768 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 1.1 total cpu time spent up to now is 13.5 secs total energy = -87.80925898 Ry Harris-Foulkes estimate = -87.80929439 Ry estimated scf accuracy < 0.00020429 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.7 total cpu time spent up to now is 16.5 secs total energy = -87.80925828 Ry Harris-Foulkes estimate = -87.80926252 Ry estimated scf accuracy < 0.00000783 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-08, avg # of iterations = 1.2 total cpu time spent up to now is 18.9 secs total energy = -87.80926019 Ry Harris-Foulkes estimate = -87.80926039 Ry estimated scf accuracy < 0.00000044 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 21.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev): 5.3441 11.6770 11.6770 11.6770 12.5956 12.5956 39.5699 42.0828 42.0828 42.0828 45.0263 45.0263 45.0263 47.6866 54.2319 54.2319 54.2319 58.2378 58.2378 67.6443 99.6241 99.6241 99.6241 104.1500 104.1500 105.8783 105.8783 105.8783 109.8416 109.8416 109.8416 111.5600 135.0824 135.0824 135.2365 135.2365 135.2365 135.5240 135.5240 135.5240 136.3917 136.3917 136.3917 137.0142 137.0142 137.0142 137.5439 143.5362 143.5362 143.5362 k =-0.1000 0.1000-0.1000 ( 271 PWs) bands (ev): 5.7249 11.5962 11.7491 11.7491 12.5704 12.5704 36.5313 40.1905 41.0866 41.0866 46.5713 46.6092 46.6092 51.3208 51.4008 51.4008 54.6695 61.8398 61.8398 69.3026 94.3369 94.3369 98.2095 99.9855 104.2234 104.2234 107.1460 107.1460 110.6832 114.8595 114.8595 118.6600 125.2543 125.2543 128.9152 129.1819 130.8185 130.8185 132.4421 135.1180 135.1180 138.2277 140.5292 140.5292 141.3438 142.8921 142.8921 143.4327 145.6572 146.8112 k =-0.2000 0.2000-0.2000 ( 271 PWs) bands (ev): 6.8098 11.4375 11.8564 11.8564 12.5951 12.5951 30.9419 39.5911 39.8611 39.8611 46.5355 47.1886 47.1886 50.4667 50.4667 55.4695 59.2275 67.4660 67.4660 73.6503 86.6126 86.6126 89.5404 101.0701 105.9115 105.9115 107.5761 107.5761 110.6182 115.4121 115.4121 117.6802 122.7779 123.5919 123.5919 125.6904 126.5300 126.5300 129.3813 132.9039 132.9039 137.4008 141.7226 142.0581 142.0581 144.3105 147.0445 147.0445 151.6605 151.6605 k =-0.3000 0.3000-0.3000 ( 262 PWs) bands (ev): 8.3101 11.5237 11.8064 11.8064 12.8279 12.8279 25.8363 38.7212 39.0894 39.0894 44.5167 44.5167 46.8328 54.3058 54.3058 57.7841 67.4572 73.3552 73.3552 77.7653 79.6080 79.6080 83.9767 102.8772 105.6172 105.6172 106.4164 108.2369 108.2369 109.6531 109.6531 110.5241 117.3570 121.9990 123.0841 123.0841 126.2677 126.2677 128.6928 135.7241 136.3409 136.3409 142.4047 143.3715 143.3715 146.0103 146.0103 146.3511 156.4495 156.4495 k =-0.4000 0.4000-0.4000 ( 257 PWs) bands (ev): 9.3261 11.6903 11.6903 12.6300 13.1090 13.1090 21.5612 37.9609 38.7731 38.7731 42.5841 42.5841 47.1982 58.9488 58.9488 61.1283 71.6794 71.6794 73.2333 76.3124 81.2312 81.2312 89.1941 95.7560 97.9312 97.9312 105.4044 108.8758 108.8758 110.2187 112.6609 112.9792 112.9792 115.9937 120.6671 120.6671 122.9055 122.9055 123.3597 134.6001 140.3294 140.3294 144.2573 144.2573 146.0228 150.6992 150.6992 155.2229 160.9670 160.9670 k = 0.5000-0.5000 0.5000 ( 266 PWs) bands (ev): 9.5285 11.6388 11.6388 13.2277 13.2277 13.9086 19.3569 37.6699 38.7295 38.7295 41.8579 41.8579 47.3437 62.5760 62.5760 63.9366 67.5228 67.5228 69.4323 85.4902 85.8686 85.8686 85.9354 92.6851 92.6851 93.7640 108.4027 108.8999 108.9364 109.1060 109.1060 112.2794 116.5337 116.5337 118.5025 118.5025 120.6415 120.6415 122.0299 134.1884 139.0968 139.0968 147.1980 147.1980 147.9179 158.0036 158.0036 159.1375 161.9257 161.9257 k = 0.0000 0.2000 0.0000 ( 267 PWs) bands (ev): 5.8508 11.5214 11.8053 11.8053 12.4569 12.6531 38.0465 38.7417 38.7417 40.2269 46.7211 47.6717 48.7466 48.7466 51.4914 55.2697 55.2697 58.4942 63.4166 70.5737 93.3666 96.0998 96.0998 96.8510 103.3361 103.3361 107.3009 109.7994 111.4100 116.4908 116.4908 118.5745 122.0157 125.0647 125.0647 130.8166 131.7702 131.7702 135.2690 135.7246 136.1450 136.1450 137.0112 137.9832 140.4671 141.3593 141.5594 141.5594 148.0030 148.0030 k =-0.1000 0.3000-0.1000 ( 267 PWs) bands (ev): 6.6998 11.3452 11.9210 11.9439 12.3912 12.7220 33.0283 37.0324 37.9965 41.5011 43.5587 47.5993 50.5518 50.6318 54.0144 56.3242 56.9416 62.6796 66.9175 75.0006 86.5851 88.1302 95.7152 96.3113 98.0721 104.1970 108.5637 113.2565 113.4948 115.1961 117.9666 118.7893 120.3832 121.7274 123.7525 124.7993 127.8361 128.5300 131.0762 134.4259 135.7715 137.3100 137.5542 138.5036 141.6218 143.2495 143.9976 148.4515 149.0380 151.9535 k =-0.2000 0.4000-0.2000 ( 269 PWs) bands (ev): 8.0895 11.2424 11.8039 11.9648 12.7279 12.9134 27.7217 36.0250 37.1742 39.7170 45.0908 47.0334 48.7178 51.3262 56.5438 58.8773 64.5131 68.4768 72.5612 78.0896 79.3261 83.3591 88.8063 96.8703 99.3865 104.1057 106.1248 109.2360 111.8687 112.1108 113.0493 115.9320 117.6249 118.5194 123.1867 124.9789 126.6866 129.0726 132.4543 134.0480 134.9750 136.7455 139.4620 141.7795 142.6749 143.3561 147.6287 148.3211 151.1176 155.2671 k =-0.3000 0.5000-0.3000 ( 265 PWs) bands (ev): 9.3369 11.5496 11.7036 11.8633 13.1527 13.5035 23.0932 35.7798 36.1266 37.9122 45.3944 46.4317 48.5948 53.1436 60.7654 62.3311 70.3290 71.8432 72.8453 77.2489 79.5406 82.2121 88.6067 95.7062 98.1499 100.6547 103.2991 104.0967 108.5797 109.7492 110.1693 112.1469 118.0211 118.5513 120.7372 121.5236 121.8743 129.6912 130.8920 135.0637 135.5045 137.6581 140.4127 144.4865 145.7006 149.5956 151.7987 155.1907 156.4079 158.4946 k = 0.6000-0.4000 0.6000 ( 259 PWs) bands (ev): 9.7109 11.5006 11.7747 12.3218 13.2359 14.8877 19.7769 34.7408 36.3677 37.5661 44.7486 45.1182 49.6057 57.3501 62.7958 63.6808 67.8728 69.2193 74.6749 81.4825 83.3137 85.4491 88.4078 90.9226 95.2465 97.8817 101.1551 105.3989 106.3271 108.4549 110.0918 111.3189 113.4079 115.8108 119.5648 121.3709 124.8311 126.6178 127.1119 134.0933 135.6064 136.4702 146.1281 149.4328 151.3091 152.6986 158.7072 158.7292 158.9554 160.8676 k = 0.5000-0.3000 0.5000 ( 258 PWs) bands (ev): 9.6626 11.5438 11.7753 12.2286 13.0781 14.4876 20.6295 33.7971 37.8267 38.1268 43.7397 45.0778 50.1489 57.9289 59.3878 62.6265 69.2941 72.9788 73.6947 77.8036 82.2389 85.6924 90.5207 92.9306 93.3978 98.8131 100.1005 105.7388 107.1746 109.3338 110.1018 111.6956 113.1904 117.1424 119.6711 121.6946 123.3700 126.6771 129.6574 133.1289 136.2048 136.2584 146.8542 148.0663 149.4725 151.7739 152.5044 158.7907 161.0997 161.5529 k = 0.4000-0.2000 0.4000 ( 259 PWs) bands (ev): 9.0214 11.4817 11.6921 11.8740 12.7411 13.4514 24.5503 33.5459 39.4193 40.1238 43.3865 44.8707 50.8228 52.8948 55.6708 63.1151 68.4144 71.1972 73.3610 78.4105 80.8470 81.4917 86.2836 98.0499 99.8102 100.6130 101.9327 108.1429 108.3395 109.4027 110.2359 114.0415 118.7091 119.0055 121.4765 121.7097 123.7215 130.2228 131.3686 134.1644 137.2197 137.6171 138.1161 142.2316 144.3910 148.1132 150.6635 153.5753 156.4032 156.4857 k = 0.3000-0.1000 0.3000 ( 266 PWs) bands (ev): 7.5943 11.2963 11.8425 11.9809 12.4212 12.9457 29.4323 33.9853 41.2594 43.0329 43.7645 44.0673 48.5255 51.4918 53.7458 59.6047 61.4159 66.1683 73.0040 75.5805 81.1349 87.0313 89.4398 96.4710 99.0163 105.1705 108.7088 109.0797 110.8241 113.4828 115.8863 118.3024 118.9146 120.1740 123.2931 123.5052 126.1112 127.9987 131.1610 132.7746 135.7426 137.6800 140.1293 140.2928 141.7238 146.4436 147.4192 150.2620 150.3879 151.0147 k = 0.2000 0.0000 0.2000 ( 271 PWs) bands (ev): 6.3420 11.4563 11.8506 11.8611 12.4335 12.6783 34.5765 35.4168 41.8021 43.5061 44.4256 45.6536 47.0887 51.5054 52.2757 54.9551 56.6866 61.6444 67.0808 72.1755 86.9846 93.8223 96.0881 97.6862 97.8770 103.3996 108.1736 114.4938 114.5605 115.6679 117.0670 118.2713 121.2794 122.4047 123.6939 127.4895 127.5189 128.9791 129.4229 130.2099 137.7083 137.9522 139.3708 140.9961 143.7052 144.0922 146.7644 147.2727 147.4660 148.3046 k = 0.0000 0.4000 0.0000 ( 274 PWs) bands (ev): 7.2723 11.1215 12.1660 12.1688 12.1688 12.8047 34.9052 34.9052 36.0561 37.0364 40.3874 52.9498 53.2763 53.2763 56.0965 58.8190 58.8190 59.2683 66.5360 79.7483 86.3708 88.3547 88.3547 89.0385 104.7752 104.7752 107.7393 107.9792 111.5279 112.5087 112.5087 121.3936 124.1503 127.3059 127.3059 127.4397 128.4174 128.4174 130.2554 130.4989 131.0927 131.0927 136.6920 138.8389 143.2656 144.7661 146.7387 147.7814 147.7814 151.2647 k =-0.1000 0.5000-0.1000 ( 267 PWs) bands (ev): 8.3862 10.9150 11.8926 12.3100 12.7170 12.9607 30.1366 33.5470 34.7521 36.7583 40.7015 52.1474 53.3054 55.3612 59.4110 61.3893 61.9785 64.5792 70.0769 79.6627 80.1363 86.3299 88.5419 89.7103 98.6900 101.2650 106.3762 107.7403 108.5532 109.8578 117.0874 118.0973 118.8985 121.3097 124.3155 125.6118 128.3273 129.0237 131.8689 132.1418 134.9242 136.7964 139.6168 141.4094 143.5645 143.7415 144.7054 147.8069 148.9946 154.5102 k =-0.2000 0.6000-0.2000 ( 260 PWs) bands (ev): 9.5702 10.8857 11.6583 12.2552 13.1871 13.8313 25.2750 32.3726 33.0404 36.4228 44.5716 50.8102 51.1316 55.6767 63.2258 64.9467 68.4524 69.3553 71.2964 75.0074 79.0384 89.2791 90.0545 90.2671 93.2971 95.7214 103.2701 104.4172 108.8515 109.4245 110.3000 111.0195 117.4377 120.3455 122.7923 124.3430 127.6557 129.0092 132.6343 134.0103 136.4222 138.9253 142.5558 142.6892 144.9542 147.1622 148.2361 152.0982 152.6574 155.1250 k = 0.7000-0.3000 0.7000 ( 259 PWs) bands (ev): 10.1056 11.0452 11.6814 12.1470 13.2582 15.8112 21.1957 30.4184 33.4584 36.4563 48.7332 49.2559 50.4997 55.9226 63.4258 64.2595 68.8356 70.6526 77.5600 79.5750 82.4567 83.8481 87.3965 91.4937 94.9180 96.6192 98.9061 99.9612 102.9490 106.2885 110.8105 113.1178 114.0148 116.1484 119.0383 121.3057 128.3566 132.3415 133.1845 133.6476 136.7665 140.6246 142.3621 146.4336 148.3493 150.6637 154.7928 154.8980 160.3671 161.3684 k = 0.6000-0.2000 0.6000 ( 259 PWs) bands (ev): 10.2107 11.1509 11.7025 12.0865 13.0802 16.6033 20.2021 29.1169 34.8054 37.0216 48.0124 48.3892 55.4849 56.4443 57.7429 59.4377 73.5200 74.4432 77.3744 77.9166 85.7037 86.0945 86.6933 91.0581 95.3724 95.5373 96.0087 99.0121 100.8403 106.4602 110.9632 113.6320 114.4526 115.9783 117.5701 120.4002 128.2261 130.6377 134.5022 135.2640 136.9946 137.2188 145.4706 150.1804 150.7829 152.6841 155.1722 155.8260 158.4358 160.7827 k = 0.5000-0.1000 0.5000 ( 259 PWs) bands (ev): 9.9714 11.2838 11.3797 12.1161 12.7159 14.7404 23.8197 28.5594 36.9996 38.2191 47.1125 47.4513 52.3557 54.6654 58.1329 62.1670 67.0852 72.4177 77.1565 80.6980 83.0825 85.4455 90.6491 91.6644 93.1472 95.8802 96.6946 102.8657 103.4689 110.3412 110.7650 110.7816 117.5209 119.4902 120.8337 122.8274 127.1823 131.3503 131.6666 135.6462 136.7517 138.5580 139.9392 143.3444 146.9897 151.3867 154.1564 156.7616 157.5263 160.0727 k = 0.4000 0.0000 0.4000 ( 265 PWs) bands (ev): 8.8712 11.1319 11.6582 12.2179 12.3241 13.5959 28.1034 29.1264 39.9075 40.0374 45.1041 47.5094 47.6567 52.7763 58.1396 61.7752 66.7951 68.1114 70.7138 79.0925 85.3291 86.3619 89.3095 90.9179 92.4525 102.4256 104.2147 106.7576 108.6950 109.1114 110.1227 117.5100 120.8989 121.6855 122.5147 127.0545 127.1355 127.4390 128.2917 131.4951 135.9797 137.1669 141.3303 143.6375 144.5196 145.4902 148.9978 152.3123 155.2485 155.2719 k = 0.0000 0.6000 0.0000 ( 258 PWs) bands (ev): 9.0179 10.6420 12.3816 12.6861 12.6861 12.9940 31.5150 31.8144 31.8144 34.6750 37.6801 57.3650 57.3650 59.5932 60.4992 60.7858 64.8452 64.8452 70.2901 80.5305 80.7036 80.7036 82.2947 91.5322 96.8920 102.2111 102.2111 108.1514 108.1514 109.1577 111.0723 114.7405 125.0274 125.4258 125.8442 125.8442 125.9763 126.1233 126.1233 131.8969 137.1317 137.1317 141.8598 141.9731 145.2415 145.2415 146.1627 147.2412 153.9768 155.0058 k =-0.1000 0.7000-0.1000 ( 259 PWs) bands (ev): 9.6476 10.4914 12.3187 12.7507 13.1930 13.9535 27.9218 28.8827 30.9659 35.3311 39.2067 56.3369 56.4972 61.7928 64.1752 66.1445 68.2096 68.4999 71.4598 74.5422 77.8831 82.1496 83.3197 90.1976 95.3244 97.6638 99.1220 102.9560 109.9902 110.5042 111.1370 114.7589 117.0968 119.0454 121.2036 123.6716 127.8667 131.4477 132.8107 133.3491 135.0872 137.1450 139.9624 145.2012 145.9947 148.0318 149.2259 151.6434 151.9105 158.8065 k = 0.8000-0.2000 0.8000 ( 256 PWs) bands (ev): 10.0944 10.5314 12.0371 12.6446 13.2894 16.2939 23.6302 26.7025 31.1120 35.5690 43.5365 54.2884 54.7431 62.5972 64.3941 65.1418 69.9076 72.8701 74.4077 76.7579 79.9383 84.3067 85.2530 87.1205 92.1801 94.0654 95.3842 102.5816 106.8589 109.0903 109.7556 112.1396 113.9236 116.8030 121.2555 121.5872 128.1177 129.8978 132.9917 136.3276 139.5186 140.6645 141.2999 145.6484 146.4722 148.2704 152.6581 158.2522 160.0498 163.2793 k = 0.7000-0.1000 0.7000 ( 261 PWs) bands (ev): 10.4416 10.6941 11.6984 12.5175 13.1316 18.9699 20.3256 25.2792 32.2553 36.0096 48.9115 52.7337 52.9703 58.5520 59.7728 63.6099 72.5999 75.7693 78.3531 81.3001 82.1182 85.8631 87.3095 89.5825 90.2215 91.5127 91.9989 97.8447 102.1795 107.3302 110.7498 113.1981 116.1009 117.3346 117.8052 118.2252 124.2732 130.4220 133.4671 141.2418 144.2314 144.8428 144.8944 148.3869 149.0710 150.3131 152.4761 155.1409 157.3725 158.6034 k = 0.6000-0.0000 0.6000 ( 258 PWs) bands (ev): 10.5883 10.9697 11.3098 12.3675 12.8548 16.7848 22.8156 25.1286 34.2756 36.8909 50.3505 51.3078 53.5811 54.7340 56.8318 64.5371 65.5093 79.9463 80.6859 83.1251 83.4882 84.3765 88.3501 90.2570 90.3819 91.7358 93.4132 98.9852 100.4198 108.3969 110.5136 112.0260 114.3068 116.0595 120.4305 124.8356 124.8410 126.6849 135.7787 139.3092 141.2496 143.4363 144.4612 146.5616 149.3472 151.7428 152.5003 156.1248 157.0060 160.3816 k = 0.0000 0.8000 0.0000 ( 254 PWs) bands (ev): 9.6437 10.2656 13.1487 13.1771 13.1771 14.5038 25.9310 29.7496 29.7496 33.9027 36.8256 61.8674 61.8674 61.9068 64.0144 67.3707 71.3669 71.3669 73.9758 74.4197 74.4197 76.2951 80.5319 86.1367 92.8159 92.8159 98.5041 108.4145 111.4994 111.7449 112.5247 112.5247 120.1001 121.9034 122.2800 122.2800 123.5791 124.5844 124.5844 135.1834 135.5178 135.5178 139.8288 148.6267 148.6317 151.6318 151.6318 151.7175 162.1800 163.2031 k = 0.9000-0.1000 0.9000 ( 256 PWs) bands (ev): 9.7768 10.2347 12.9198 13.0706 13.3330 16.5224 23.9017 26.8109 29.5602 34.7754 38.5751 59.4529 60.4274 65.5767 66.2498 69.1434 69.4710 71.3810 75.9089 76.1406 76.8225 78.4992 80.4115 83.9779 89.1620 89.7620 96.9909 105.6738 109.7032 111.8998 113.6107 115.1948 116.2333 117.9150 120.4183 122.4861 125.8347 127.6366 129.6554 130.1717 132.3258 132.4961 144.9869 150.5989 151.1321 152.8672 158.6885 159.4739 160.7896 164.4192 k = 0.8000 0.0000 0.8000 ( 252 PWs) bands (ev): 10.0796 10.4062 12.3042 12.8851 13.2466 18.7207 22.6270 23.6662 30.4389 35.3294 43.2001 56.8133 57.3680 61.2310 61.8493 70.5465 71.5509 74.4311 77.0951 77.2440 80.7897 81.3612 83.7490 84.1342 87.9064 93.2686 95.9316 100.4244 101.6250 108.7258 113.1516 114.4510 118.0925 118.2354 119.2443 119.5887 124.6112 126.9482 130.0233 135.1844 139.0283 139.4890 151.1002 151.3746 152.3583 152.9969 154.1719 154.6378 156.6792 159.1927 k = 0.0000-1.0000 0.0000 ( 254 PWs) bands (ev): 9.6470 10.1245 13.2081 13.3869 13.3869 16.6059 22.8353 29.0103 29.0103 33.6571 36.6063 62.6389 65.3969 66.7698 66.7698 67.5397 67.5397 73.3240 74.6092 75.4635 77.0460 77.6407 77.6407 84.9220 86.9626 86.9626 93.3536 112.1758 112.1812 116.5360 116.5360 116.7308 117.1155 118.8933 118.8933 120.5088 123.0966 124.0993 124.0993 125.4505 133.0834 133.0834 141.9418 151.6080 154.0508 159.9688 161.3513 162.5153 162.5153 165.0218 k =-0.2000 0.4000 0.0000 ( 266 PWs) bands (ev): 7.7101 11.1462 11.8527 12.1807 12.3727 12.9655 31.3943 32.1334 38.6214 40.3353 42.5642 47.9116 49.7155 54.4226 55.7422 59.4614 61.2857 63.8750 70.5986 77.9046 82.0324 87.7241 88.7972 97.0531 98.2444 98.4512 106.3021 111.1189 114.3998 115.3748 115.8534 116.7499 119.0154 120.4949 123.4146 124.1244 127.2597 127.4269 132.1576 134.1484 134.4172 137.1383 139.5429 141.5548 142.0338 144.6016 145.4065 147.1430 149.5018 150.3740 k =-0.3000 0.5000-0.1000 ( 261 PWs) bands (ev): 9.0719 11.0678 11.6095 12.1860 12.6948 13.5693 26.6014 31.1611 35.9447 40.4098 44.4837 46.8924 50.5678 55.2577 57.2136 64.7227 65.4242 70.1594 70.3690 78.3297 80.5741 87.6246 88.2297 91.6787 98.2779 99.4046 99.9078 105.9508 107.2141 111.5887 113.5823 116.1188 117.6240 118.8099 124.1249 125.1452 127.2090 127.6692 131.3310 132.4566 136.0399 138.3103 142.8490 143.7321 144.2096 145.0735 147.3293 149.5161 152.8786 158.0552 k = 0.6000-0.4000 0.8000 ( 257 PWs) bands (ev): 9.9300 11.2752 11.5518 12.0700 13.0602 14.8658 22.2179 31.2070 33.7394 39.8317 44.3599 49.5806 51.3335 54.8065 60.8808 62.6308 70.0390 71.7897 74.4433 79.2027 82.4735 85.1443 88.3620 92.2479 95.8195 97.0286 100.8165 101.1194 103.9390 106.3384 110.0862 111.0582 116.3752 119.5383 120.3626 124.3595 126.5796 127.6348 131.5285 132.7415 139.4409 140.7440 141.1276 144.4045 147.7027 150.5528 153.4640 155.1112 158.6310 160.7992 k = 0.5000-0.3000 0.7000 ( 254 PWs) bands (ev): 10.0765 11.2251 11.8465 12.0005 13.1808 16.3924 19.6500 31.7357 32.4741 39.5922 44.0720 50.1116 53.4531 56.3200 57.4280 64.4235 68.3903 75.5315 76.6215 80.3500 80.9077 86.6669 89.6365 90.5199 93.5585 95.4921 99.1923 102.3399 105.7184 106.4465 107.3164 108.4608 110.7353 121.1251 122.0139 123.4341 124.5724 126.0082 131.7293 133.3377 138.8028 139.5954 146.3751 148.0466 148.9991 152.2640 155.1268 159.2161 160.8585 161.9725 k =-0.2000 0.6000 0.0000 ( 259 PWs) bands (ev): 9.3605 10.7350 11.7647 12.6847 12.7565 13.6098 28.8670 29.5709 32.1325 38.4048 40.5865 50.8927 55.7973 59.7511 59.7800 63.1655 67.8559 67.8628 69.7861 77.0947 81.0831 81.5396 90.5401 91.6573 95.0112 99.2876 99.9352 102.7518 106.1460 112.7771 114.3780 117.1299 117.1877 119.1911 120.8598 124.5663 127.9012 131.1279 132.3121 134.7552 137.0533 139.1114 139.6593 141.8818 143.0495 144.5020 149.8950 150.7543 151.7199 155.5025 k = 0.7000-0.3000 0.9000 ( 258 PWs) bands (ev): 10.1223 10.7391 11.5704 12.5660 13.1016 15.2175 24.5508 29.0012 29.8232 39.0040 43.9557 49.0895 56.1906 59.7949 63.1688 63.7610 67.5867 72.8533 73.7885 76.6165 82.5191 83.3209 87.4658 91.7367 93.1407 94.3715 100.3309 101.7893 103.2865 106.6476 109.2470 113.0217 114.8165 118.4957 121.4731 125.1784 129.6918 129.8459 133.0792 134.7184 138.5516 140.4361 141.1392 144.8712 147.3725 147.8661 150.7370 152.5787 155.1376 161.9468 k = 0.6000-0.2000 0.8000 ( 260 PWs) bands (ev): 10.4626 10.8101 11.5151 12.4012 13.1943 17.7081 20.7535 27.8189 29.8639 39.3766 46.6326 50.0327 55.3842 57.0118 60.0283 65.8813 69.1787 75.8198 78.1812 78.3784 83.5444 84.7314 87.1950 90.9753 91.4135 93.9696 96.2655 99.1184 101.1034 106.4946 109.9596 110.8145 113.1399 114.0064 118.8668 125.0298 127.2296 132.0296 135.8953 136.8532 138.4413 141.8754 144.4454 146.9054 149.9853 151.0739 154.2952 155.9664 157.0916 161.2235 k = 0.5000-0.1000 0.7000 ( 257 PWs) bands (ev): 10.5666 10.9185 11.3215 12.3644 13.0273 16.9841 21.8174 26.7874 31.2521 40.3152 45.8272 51.3165 54.4660 55.9477 60.4068 61.6444 69.5770 75.5173 79.2402 82.0816 82.9549 85.0581 87.9863 90.7252 91.6224 92.9862 95.6879 99.4264 101.7170 106.8612 107.6121 109.9194 113.8141 118.0452 119.2368 123.9227 127.4332 131.7082 133.0717 138.3197 140.2830 141.6386 143.2037 147.9777 150.5484 151.7209 152.7076 155.1249 157.6107 161.1527 k = 0.4000 0.0000 0.6000 ( 260 PWs) bands (ev): 10.1326 10.9917 11.2827 12.4287 12.7095 14.8554 25.5286 26.9448 33.3238 41.8165 44.0919 47.9638 53.0712 57.4163 61.5072 62.2706 64.0114 73.5734 75.4824 81.7048 82.1763 84.4016 91.3533 92.3861 92.6282 93.3409 99.7814 100.8552 101.5695 107.4533 110.9174 114.1365 116.7071 117.7175 123.5309 125.7186 127.6100 128.2549 132.3011 134.5735 139.9572 140.3614 140.9149 144.1353 145.0294 149.6170 152.5151 154.9873 155.3114 158.1975 k = 0.8000-0.2000 1.0000 ( 256 PWs) bands (ev): 9.9044 10.4055 12.3036 13.0211 13.1750 15.6139 26.2295 27.1497 28.0698 37.2494 39.6237 54.1302 61.7250 63.0298 64.6403 65.7958 69.0605 72.7113 73.6809 75.5125 77.0688 81.2731 84.8969 85.2962 90.7785 94.6155 101.4642 103.9438 104.8561 108.5254 110.6842 112.1586 115.1286 120.6992 121.8730 123.7953 128.2127 129.2381 130.6069 133.3772 136.2458 137.2748 140.7060 146.8250 147.8527 150.0800 152.1843 157.3186 158.9166 163.4920 k = 0.7000-0.1000 0.9000 ( 257 PWs) bands (ev): 10.1843 10.5223 11.9740 12.7929 13.2973 18.1827 23.3097 24.6155 28.1171 38.3317 43.4881 52.0204 58.2658 60.6940 66.2323 67.4152 70.3579 73.3887 76.7370 78.1469 79.1468 81.4127 84.8795 87.6535 91.7414 92.3303 96.7939 100.8705 103.8354 105.0073 107.7050 111.7837 114.1823 118.2786 120.1143 125.7422 127.8403 129.7665 131.7394 134.9631 137.8901 142.3886 143.7191 147.4185 150.1398 153.2720 155.0731 155.7012 159.5738 162.5055 k = 0.6000 0.0000 0.8000 ( 260 PWs) bands (ev): 10.5291 10.7236 11.5177 12.5770 13.1781 19.8016 20.9095 24.1277 29.3373 39.1746 48.8688 49.5134 53.8646 58.3366 62.9187 67.8113 68.5060 75.6932 77.3289 80.9432 83.7656 84.9364 88.1478 88.6032 90.6989 91.8139 92.7725 98.2264 102.9122 104.2387 108.8902 108.9161 112.9916 117.2174 120.1082 124.4945 127.2910 127.3177 135.6644 141.9153 142.7060 144.7328 145.3056 147.8573 148.1228 152.9629 153.0814 153.8479 155.9615 158.5254 k =-0.2000-1.0000 0.0000 ( 260 PWs) bands (ev): 9.8774 10.2810 12.6534 13.0277 13.3871 17.7825 23.0025 26.5236 27.4273 36.8733 39.3459 56.6240 61.0629 64.4874 66.7701 68.1823 72.7789 73.5414 74.8502 75.2008 77.2964 80.0040 81.9043 83.0008 88.0063 92.6950 94.8315 106.6972 107.4518 107.7991 108.3113 114.2383 116.1170 121.3058 124.2492 125.0856 125.2854 126.7168 127.8436 128.6786 131.7685 136.6446 145.5110 152.9082 153.2902 153.8829 157.9164 158.4799 162.6782 163.2073 k = 0.6000-0.2000 1.0000 ( 256 PWs) bands (ev): 10.4610 10.8288 11.3313 12.6426 13.1712 17.4628 23.7913 25.5627 27.5311 42.8564 43.8151 47.9805 56.6452 60.2283 63.9948 66.1128 66.9189 74.9108 76.9768 79.7645 81.1367 83.7597 85.9374 90.6100 94.4416 94.9246 95.2331 97.8518 102.7130 104.2022 109.4471 109.9120 110.9414 113.0427 124.2311 126.1664 131.5478 132.9239 133.5998 137.7352 137.9545 138.0701 141.9956 148.6430 151.1593 151.9699 152.3393 155.6917 156.4745 160.3737 k = 0.5000-0.1000 0.9000 ( 260 PWs) bands (ev): 10.5389 10.9676 11.2092 12.5393 13.2865 20.1044 20.9515 25.5491 26.3130 43.3142 45.3400 49.0260 52.2602 61.4021 64.9268 68.7724 69.7181 71.8509 76.6031 78.0459 81.9419 86.8602 89.7262 89.7413 90.7391 95.0530 96.0196 98.0279 98.5072 103.2067 106.2746 109.4891 110.6681 116.8153 117.4672 129.2982 130.4055 135.1612 135.2764 135.6684 138.9229 143.5565 145.6743 146.7506 148.0252 151.1041 152.3219 156.5672 159.2265 161.4107 k =-0.4000-1.0000 0.0000 ( 258 PWs) bands (ev): 10.3408 10.7607 11.5749 12.6436 13.3876 20.1798 23.1550 23.5290 25.3882 42.4361 44.5963 49.0768 53.4843 65.9839 66.7713 68.2761 71.2617 72.9735 74.5279 74.8216 78.1168 85.6091 89.4878 90.0758 90.4981 95.8902 96.7297 99.4275 100.2037 102.4125 102.6895 107.8667 111.9157 118.9740 123.5091 124.2347 128.1464 134.8612 136.0547 136.4479 138.4025 144.4821 144.9591 145.2527 146.2116 150.9223 152.1787 158.6713 162.4434 162.4725 the Fermi energy is 14.9252 ev ! total energy = -87.80926026 Ry Harris-Foulkes estimate = -87.80926027 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.19222349 Ry hartree contribution = 18.56632682 Ry xc contribution = -14.04658885 Ry ewald contribution = -83.13666761 Ry smearing contrib. (-TS) = -0.00010713 Ry convergence has been achieved in 6 iterations Writing output data file pwscf.save init_run : 3.03s CPU 1.22s WALL ( 1 calls) electrons : 48.70s CPU 20.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 0.82s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.47s CPU 18.16s WALL ( 6 calls) sum_band : 6.75s CPU 1.71s WALL ( 6 calls) v_of_rho : 0.25s CPU 0.20s WALL ( 7 calls) newd : 0.28s CPU 0.07s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.07s WALL ( 611 calls) cegterg : 41.16s CPU 18.07s WALL ( 282 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.01s WALL ( 282 calls) addusdens : 0.26s CPU 0.07s WALL ( 6 calls) Called by *egterg: h_psi : 29.88s CPU 7.56s WALL ( 846 calls) s_psi : 0.85s CPU 0.22s WALL ( 846 calls) g_psi : 0.04s CPU 0.04s WALL ( 517 calls) cdiaghg : 6.18s CPU 5.81s WALL ( 799 calls) Called by h_psi: h_psi:pot : 29.77s CPU 7.53s WALL ( 846 calls) h_psi:calbec : 0.85s CPU 0.21s WALL ( 846 calls) vloc_psi : 27.99s CPU 7.08s WALL ( 846 calls) add_vuspsi : 0.93s CPU 0.23s WALL ( 846 calls) General routines calbec : 1.18s CPU 0.29s WALL ( 1128 calls) fft : 0.10s CPU 0.04s WALL ( 107 calls) ffts : 0.01s CPU 0.00s WALL ( 13 calls) fftw : 28.78s CPU 7.26s WALL ( 85170 calls) interpolate : 0.03s CPU 0.01s WALL ( 13 calls) davcio : 0.00s CPU 0.01s WALL ( 47 calls) PWSCF : 51.79s CPU 21.53s WALL This run was terminated on: 23:55:15 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=