Program PWSCF v.5.2.0 starts on 23Oct2015 at 17:12:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version 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 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF: wavefunction(s) 6S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2129 1701 489 73885 52923 8217 bravais-lattice index = 1 lattice parameter (alat) = 11.5651 a.u. unit-cell volume = 1546.8595 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 5 number of electrons = 50.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 11.565124 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Pb read from file: /home/efidwiindari/Downloads/espresso-5.2.0/pseudo/Pb.pbe-dn-rrkjus_psl.0.2.2.UPF MD5 check sum: 1a7e483b360a35e49859fe50dd27236d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1281 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /home/efidwiindari/Downloads/espresso-5.2.0/pseudo/I.pbe-n-rrkjus_psl.0.2.UPF MD5 check sum: 2bb80fedb5355013c20b582f132658ef Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1247 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 C read from file: /home/efidwiindari/Downloads/espresso-5.2.0/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 7acdaadc923eafd17873918f157269cb Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for H read from file: /home/efidwiindari/Downloads/espresso-5.2.0/pseudo/H.pbe-rrkjus_psl.0.1.UPF MD5 check sum: 822ab757ec43f5ab7eb39392807b8898 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for N read from file: /home/efidwiindari/Downloads/espresso-5.2.0/pseudo/N.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: e0c684ad73d125113817b5a7b79fd550 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90000 I( 1.00) C 4.00 12.00000 C( 1.00) H 1.00 1.00000 H( 1.00) N 5.00 14.00000 N( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( -0.0499075 0.0147531 0.0312584 ) 2 I tau( 2) = ( 0.4692727 -0.0208388 -0.0459824 ) 3 I tau( 3) = ( 0.0546367 0.5101155 0.0030982 ) 4 I tau( 4) = ( 0.0473870 0.0020585 0.5218047 ) 5 C tau( 5) = ( 0.6322008 0.4982067 0.4972273 ) 6 N tau( 6) = ( 0.3793453 0.5002710 0.5007676 ) 7 H tau( 7) = ( 0.6901524 0.3564287 0.3892559 ) 8 H tau( 8) = ( 0.6955136 0.4758007 0.6725370 ) 9 H tau( 9) = ( 0.6934592 0.6615437 0.4283150 ) 10 H tau( 10) = ( 0.3087957 0.5213184 0.3372910 ) 11 H tau( 11) = ( 0.3113198 0.3474240 0.5631670 ) 12 H tau( 12) = ( 0.3154921 0.6326379 0.6010617 ) number of k points= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0625000 k( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0625000 k( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0625000 k( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0625000 k( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500 k( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0625000 k( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000 k( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0625000 k( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000 k( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0625000 k( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 Dense grid: 73885 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 52923 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.56 Mb ( 6704, 25) NL pseudopotentials 7.16 Mb ( 6704, 70) Each V/rho on FFT grid 2.40 Mb ( 157464) Each G-vector array 0.56 Mb ( 73885) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.23 Mb ( 6704, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 70, 25) Arrays for rho mixing 19.22 Mb ( 157464, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 49.99731, renormalised to 50.00000 Starting wfc are 35 randomized atomic wfcs total cpu time spent up to now is 55.4 secs per-process dynamical memory: 151.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 142.3 secs total energy = -362.86026195 Ry Harris-Foulkes estimate = -363.18858445 Ry estimated scf accuracy < 0.57041619 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.9 total cpu time spent up to now is 258.2 secs total energy = -362.98172231 Ry Harris-Foulkes estimate = -363.12316573 Ry estimated scf accuracy < 0.25756706 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 3.0 total cpu time spent up to now is 356.4 secs total energy = -363.04377574 Ry Harris-Foulkes estimate = -363.05052257 Ry estimated scf accuracy < 0.01479200 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 3.0 total cpu time spent up to now is 461.1 secs total energy = -363.04719698 Ry Harris-Foulkes estimate = -363.04820626 Ry estimated scf accuracy < 0.00195444 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-06, avg # of iterations = 3.9 total cpu time spent up to now is 568.5 secs total energy = -363.04766786 Ry Harris-Foulkes estimate = -363.04772264 Ry estimated scf accuracy < 0.00011067 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 4.0 total cpu time spent up to now is 686.6 secs total energy = -363.04770474 Ry Harris-Foulkes estimate = -363.04771104 Ry estimated scf accuracy < 0.00001543 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 4.0 total cpu time spent up to now is 790.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -15.9018 -13.3175 -13.3039 -13.2543 -13.2404 -13.2351 -9.3523 -9.2957 -8.4210 -8.2058 -5.5860 -5.4568 -3.8059 -3.5860 -1.8711 -1.7984 -0.4988 -0.4679 -0.3077 1.6328 1.7214 1.7593 1.9430 2.1280 2.2240 k = 0.0000 0.0000 0.2500 ( 6595 PWs) bands (ev): -15.9009 -13.3116 -13.3012 -13.2547 -13.2412 -13.2352 -9.2976 -9.2491 -8.5397 -8.2314 -5.5780 -5.4153 -3.9636 -3.7514 -1.8854 -1.8301 -0.5040 -0.3894 0.5322 1.3982 1.5861 1.7603 1.8979 2.1622 2.3218 k = 0.0000 0.0000-0.5000 ( 6568 PWs) bands (ev): -15.9000 -13.3087 -13.2952 -13.2551 -13.2422 -13.2352 -9.2939 -9.0855 -8.7353 -8.2458 -5.5723 -5.3782 -4.1434 -3.8204 -1.9270 -1.8457 -0.3943 -0.2997 1.0371 1.2710 1.4255 1.8404 1.9836 2.1659 2.6059 k = 0.0000 0.2500 0.2500 ( 6624 PWs) bands (ev): -15.9002 -13.3046 -13.3002 -13.2554 -13.2413 -13.2359 -9.2943 -9.1582 -8.5917 -8.3004 -5.5432 -5.4086 -4.2253 -3.8138 -1.9185 -1.8476 -0.5024 0.2917 0.6851 1.3909 1.4753 1.5726 1.9604 2.2686 2.4177 k = 0.0000 0.2500-0.5000 ( 6610 PWs) bands (ev): -15.8993 -13.3011 -13.2947 -13.2558 -13.2423 -13.2360 -9.2923 -8.9834 -8.7460 -8.3558 -5.5343 -5.3754 -4.4398 -3.8630 -1.9317 -1.8778 -0.4238 0.5535 0.9035 1.2243 1.6054 1.7046 2.0347 2.2245 2.7893 k = 0.0000-0.5000-0.5000 ( 6632 PWs) bands (ev): -15.8986 -13.2966 -13.2908 -13.2565 -13.2424 -13.2368 -9.2907 -8.8192 -8.7398 -8.5466 -5.4958 -5.3676 -4.6841 -3.9061 -1.9443 -1.8933 -0.4028 0.7698 1.2489 1.3443 1.7850 1.8253 1.8947 2.2407 3.1320 k = 0.2500 0.2500 0.2500 ( 6595 PWs) bands (ev): -15.8989 -13.3045 -13.2918 -13.2555 -13.2417 -13.2361 -9.3776 -8.9939 -8.5886 -8.3875 -5.5437 -5.4050 -4.5178 -3.7949 -1.9188 -1.8962 -0.1021 0.4181 0.8862 1.1593 1.2295 1.8856 2.0394 2.3693 2.5969 k = 0.2500 0.2500-0.5000 ( 6608 PWs) bands (ev): -15.8982 -13.2986 -13.2884 -13.2560 -13.2429 -13.2362 -9.3308 -8.8996 -8.7152 -8.4104 -5.5389 -5.3947 -4.7964 -3.8081 -1.9172 -1.8562 0.1929 0.7727 0.8979 0.9254 1.3466 1.9349 2.1971 2.3628 2.8928 k = 0.2500-0.5000-0.5000 ( 6572 PWs) bands (ev): -15.8975 -13.2908 -13.2875 -13.2568 -13.2429 -13.2370 -9.3072 -8.7945 -8.7330 -8.5136 -5.5228 -5.3914 -5.0718 -3.8248 -1.9061 -1.8457 0.4797 0.6575 0.9613 1.0355 1.8283 2.1823 2.2241 2.2716 3.1071 k =-0.5000-0.5000-0.5000 ( 6704 PWs) bands (ev): -15.8966 -13.2909 -13.2783 -13.2574 -13.2439 -13.2375 -9.3239 -8.7715 -8.7262 -8.4735 -5.5643 -5.4153 -5.3843 -3.7405 -1.8648 -1.7962 0.5302 0.7229 0.8162 1.8179 1.8361 2.2156 2.4550 2.5718 2.7821 k = 0.2500 0.0000 0.0000 ( 6595 PWs) bands (ev): -15.9005 -13.3174 -13.2954 -13.2546 -13.2409 -13.2354 -9.4774 -9.0904 -8.4195 -8.3090 -5.5760 -5.4434 -3.9953 -3.6897 -1.9454 -1.8907 -0.4884 -0.3729 0.5525 1.4621 1.7677 1.8447 1.8803 2.0685 2.2363 k = 0.0000 0.2500 0.0000 ( 6595 PWs) bands (ev): -15.9009 -13.3128 -13.3006 -13.2549 -13.2404 -13.2358 -9.2969 -9.2542 -8.5362 -8.2254 -5.5498 -5.4467 -3.9551 -3.7545 -1.9140 -1.8009 -0.5531 -0.3438 0.5126 1.3938 1.5733 1.7898 1.8748 2.1687 2.3379 k =-0.5000 0.0000 0.0000 ( 6568 PWs) bands (ev): -15.8991 -13.3174 -13.2866 -13.2549 -13.2416 -13.2356 -9.5319 -8.8989 -8.4738 -8.4169 -5.5659 -5.4299 -4.1777 -3.7349 -2.0138 -1.9741 -0.3830 -0.2489 1.0969 1.3116 1.6642 1.9186 1.9369 2.0198 2.7609 k = 0.0000-0.5000 0.0000 ( 6568 PWs) bands (ev): -15.9001 -13.3104 -13.2948 -13.2557 -13.2404 -13.2365 -9.2932 -9.1057 -8.7147 -8.2367 -5.5231 -5.4334 -4.1333 -3.8231 -1.9739 -1.7999 -0.4487 -0.2542 1.0416 1.2226 1.4526 1.9068 1.9481 2.1761 2.5173 k = 0.0000-0.2500 0.2500 ( 6624 PWs) bands (ev): -15.9001 -13.3046 -13.3002 -13.2553 -13.2414 -13.2359 -9.2942 -9.1541 -8.6037 -8.2931 -5.5376 -5.4140 -4.2222 -3.8160 -1.9119 -1.8496 -0.5258 0.3281 0.6855 1.3085 1.4923 1.5993 1.9795 2.2167 2.4789 k = 0.2500 0.0000-0.2500 ( 6624 PWs) bands (ev): -15.8997 -13.3112 -13.2928 -13.2550 -13.2419 -13.2355 -9.4158 -9.0670 -8.5224 -8.3155 -5.5687 -5.4223 -4.3062 -3.7411 -1.9402 -1.8260 -0.3284 0.3260 0.5324 1.2694 1.6506 1.7003 1.8996 2.1515 2.3507 k =-0.2500 0.0000-0.2500 ( 6624 PWs) bands (ev): -15.8997 -13.3111 -13.2932 -13.2549 -13.2417 -13.2355 -9.4188 -9.0487 -8.5385 -8.3258 -5.5708 -5.4111 -4.2227 -3.7721 -1.9230 -1.8863 -0.3855 -0.0556 0.8565 1.2647 1.6525 1.7715 1.9132 2.0953 2.5171 k = 0.2500-0.2500 0.0000 ( 6624 PWs) bands (ev): -15.8997 -13.3123 -13.2925 -13.2553 -13.2410 -13.2361 -9.4166 -9.0661 -8.5201 -8.3185 -5.5477 -5.4423 -4.2670 -3.7501 -1.9367 -1.8466 -0.4513 0.2709 0.6613 1.2841 1.5943 1.7211 1.8683 2.2078 2.3965 k =-0.2500-0.2500 0.0000 ( 6624 PWs) bands (ev): -15.8997 -13.3123 -13.2927 -13.2551 -13.2411 -13.2361 -9.4170 -9.0592 -8.5270 -8.3231 -5.5528 -5.4341 -4.2287 -3.7640 -1.9201 -1.8790 -0.4896 0.1155 0.8220 1.2607 1.5803 1.7380 1.8830 2.2126 2.4591 k = 0.2500 0.0000 0.5000 ( 6610 PWs) bands (ev): -15.8989 -13.3067 -13.2885 -13.2554 -13.2428 -13.2356 -9.3495 -8.9925 -8.6818 -8.3324 -5.5652 -5.3972 -4.4876 -3.7881 -1.9201 -1.8435 -0.3001 0.4817 0.7687 1.2325 1.5176 1.8012 2.0123 2.1983 2.7665 k =-0.5000-0.2500 0.0000 ( 6610 PWs) bands (ev): -15.8985 -13.3121 -13.2839 -13.2555 -13.2417 -13.2364 -9.4698 -8.8835 -8.5179 -8.4669 -5.5503 -5.4287 -4.4796 -3.7535 -1.9670 -1.9046 -0.3574 0.4537 0.8675 1.2288 1.6919 1.7339 1.8937 2.2978 2.8888 k = 0.0000-0.5000 0.2500 ( 6610 PWs) bands (ev): -15.8993 -13.3022 -13.2943 -13.2561 -13.2414 -13.2367 -9.2920 -9.0013 -8.7271 -8.3520 -5.5078 -5.4049 -4.4372 -3.8635 -1.9609 -1.8494 -0.4327 0.5817 0.8849 1.2465 1.5971 1.6941 2.0684 2.1905 2.7203 k = 0.2500-0.5000 0.0000 ( 6610 PWs) bands (ev): -15.8990 -13.3086 -13.2879 -13.2560 -13.2411 -13.2368 -9.3475 -9.0106 -8.6614 -8.3315 -5.5311 -5.4339 -4.4608 -3.7902 -1.9165 -1.8535 -0.4179 0.5690 0.8051 1.1990 1.5370 1.6477 2.1118 2.2560 2.6868 k =-0.5000 0.0000 0.2500 ( 6610 PWs) bands (ev): -15.8985 -13.3110 -13.2842 -13.2553 -13.2425 -13.2357 -9.4709 -8.8796 -8.5363 -8.4512 -5.5615 -5.4176 -4.5036 -3.7523 -1.9864 -1.8803 -0.2406 0.4033 0.7893 1.3336 1.6892 1.7636 1.8168 2.3048 2.8642 k =-0.5000 0.0000 0.5000 ( 6632 PWs) bands (ev): -15.8978 -13.3058 -13.2804 -13.2559 -13.2435 -13.2358 -9.3971 -8.8489 -8.6480 -8.4596 -5.5581 -5.4128 -4.7617 -3.7555 -1.9634 -1.8015 -0.2068 0.5806 1.1417 1.3580 1.6109 1.6817 1.8721 2.5689 2.9335 k =-0.5000 0.5000 0.0000 ( 6632 PWs) bands (ev): -15.8978 -13.3077 -13.2798 -13.2564 -13.2418 -13.2371 -9.3943 -8.8648 -8.6190 -8.4758 -5.5392 -5.4297 -4.7248 -3.7572 -1.9325 -1.8404 -0.3379 0.6462 1.1470 1.2643 1.5837 1.6390 1.9571 2.5570 3.0726 k =-0.2500-0.2500 0.2500 ( 6595 PWs) bands (ev): -15.8989 -13.3045 -13.2914 -13.2555 -13.2420 -13.2361 -9.3719 -9.0152 -8.5982 -8.3489 -5.5472 -5.4198 -4.5718 -3.7813 -1.9198 -1.8319 0.0761 0.4283 0.8294 1.1374 1.2964 1.7715 1.9995 2.3539 2.4708 k =-0.2500 0.2500-0.2500 ( 6595 PWs) bands (ev): -15.8989 -13.3046 -13.2915 -13.2555 -13.2417 -13.2362 -9.3754 -9.0011 -8.6011 -8.3641 -5.5431 -5.4138 -4.5405 -3.7899 -1.9286 -1.8600 -0.0314 0.4148 0.8853 1.1159 1.2911 1.8315 2.0253 2.3254 2.5787 k = 0.2500-0.2500-0.2500 ( 6595 PWs) bands (ev): -15.8990 -13.3045 -13.2913 -13.2557 -13.2419 -13.2362 -9.3712 -9.0278 -8.5857 -8.3431 -5.5497 -5.4232 -4.5998 -3.7744 -1.9133 -1.8158 0.2593 0.3943 0.6895 1.2176 1.2805 1.7860 1.9659 2.3216 2.3947 k =-0.2500 0.2500 0.5000 ( 6608 PWs) bands (ev): -15.8982 -13.2985 -13.2884 -13.2561 -13.2429 -13.2363 -9.3281 -8.9169 -8.7160 -8.3874 -5.5476 -5.4008 -4.8098 -3.8061 -1.9105 -1.8353 0.3968 0.5871 0.8540 0.9132 1.4663 1.9121 2.1956 2.3475 2.7748 k =-0.5000-0.2500 0.2500 ( 6608 PWs) bands (ev): -15.8978 -13.3045 -13.2825 -13.2559 -13.2426 -13.2365 -9.4204 -8.8503 -8.6044 -8.4580 -5.5534 -5.4191 -4.8210 -3.7531 -1.9274 -1.8650 0.3567 0.5670 0.8799 0.9742 1.3223 2.0192 2.1220 2.3637 2.9439 k = 0.5000-0.2500-0.2500 ( 6608 PWs) bands (ev): -15.8978 -13.3045 -13.2825 -13.2560 -13.2425 -13.2364 -9.4211 -8.8547 -8.5837 -8.4738 -5.5493 -5.4198 -4.8260 -3.7522 -1.9233 -1.8691 0.4435 0.5087 0.8261 1.0084 1.2854 2.0393 2.0926 2.4207 2.9242 k =-0.2500-0.5000 0.2500 ( 6608 PWs) bands (ev): -15.8982 -13.2996 -13.2878 -13.2564 -13.2421 -13.2370 -9.3249 -8.9414 -8.6998 -8.3752 -5.5373 -5.4209 -4.8094 -3.8047 -1.9065 -1.8218 0.4363 0.5422 0.8282 0.9324 1.5155 1.8856 2.2326 2.3629 2.5976 k =-0.2500 0.5000-0.2500 ( 6608 PWs) bands (ev): -15.8982 -13.2998 -13.2879 -13.2563 -13.2419 -13.2369 -9.3318 -8.9078 -8.6933 -8.4249 -5.5179 -5.4074 -4.7783 -3.8106 -1.9188 -1.8773 0.0708 0.8137 0.9560 0.9890 1.2442 1.9337 2.2534 2.3503 2.8961 k =-0.5000 0.2500 0.5000 ( 6572 PWs) bands (ev): -15.8971 -13.2980 -13.2797 -13.2564 -13.2435 -13.2365 -9.3632 -8.8011 -8.6967 -8.4651 -5.5549 -5.4183 -5.0976 -3.7486 -1.9156 -1.8014 0.5441 0.7305 0.8076 1.0176 1.8210 1.9660 2.1565 2.5597 2.9469 k =-0.5000 0.5000 0.2500 ( 6572 PWs) bands (ev): -15.8971 -13.2990 -13.2794 -13.2567 -13.2426 -13.2372 -9.3616 -8.8197 -8.6708 -8.4743 -5.5466 -5.4227 -5.0863 -3.7489 -1.8871 -1.8344 0.5193 0.7057 0.8245 0.9503 1.8255 1.9613 2.1698 2.5445 3.0641 highest occupied level (ev): 3.1320 ! total energy = -363.04770858 Ry Harris-Foulkes estimate = -363.04770853 Ry estimated scf accuracy < 0.00000058 Ry The total energy is the sum of the following terms: one-electron contribution = -98.66759889 Ry hartree contribution = 70.94426187 Ry xc contribution = -183.63500083 Ry ewald contribution = -151.68937073 Ry convergence has been achieved in 7 iterations Writing output data file MAI_231015.save init_run : 52.51s CPU 53.64s WALL ( 1 calls) electrons : 728.59s CPU 735.82s WALL ( 1 calls) Called by init_run: wfcinit : 40.07s CPU 40.43s WALL ( 1 calls) potinit : 0.71s CPU 0.73s WALL ( 1 calls) Called by electrons: c_bands : 638.03s CPU 639.49s WALL ( 7 calls) sum_band : 81.78s CPU 84.27s WALL ( 7 calls) v_of_rho : 3.09s CPU 3.11s WALL ( 8 calls) newd : 6.14s CPU 9.14s WALL ( 8 calls) mix_rho : 0.38s CPU 0.41s WALL ( 7 calls) Called by c_bands: init_us_2 : 11.73s CPU 11.84s WALL ( 540 calls) cegterg : 616.48s CPU 617.75s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.02s WALL ( 252 calls) addusdens : 8.25s CPU 10.68s WALL ( 7 calls) Called by *egterg: h_psi : 402.68s CPU 403.47s WALL ( 1183 calls) s_psi : 72.96s CPU 73.02s WALL ( 1183 calls) g_psi : 5.14s CPU 5.13s WALL ( 895 calls) cdiaghg : 7.29s CPU 7.33s WALL ( 1147 calls) Called by h_psi: add_vuspsi : 71.98s CPU 72.03s WALL ( 1183 calls) General routines calbec : 81.91s CPU 81.96s WALL ( 1435 calls) fft : 1.90s CPU 1.93s WALL ( 124 calls) ffts : 0.14s CPU 0.14s WALL ( 15 calls) fftw : 264.16s CPU 264.79s WALL ( 45232 calls) interpolate : 0.43s CPU 0.43s WALL ( 15 calls) davcio : 0.02s CPU 0.22s WALL ( 36 calls) PWSCF : 13m 3.24s CPU 13m12.35s WALL This run was terminated on: 17:25:44 23Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=