Program PWSCF v.4.3.2 starts on 25Sep2012 at 10:51:24 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 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 Waiting for input... Reading input from stdin Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9220 4612 1268 385995 136401 19619 Max 9221 4613 1269 385996 136404 19620 Sum 18441 9225 2537 771991 272805 39239 Title: MODEL1_NEW_OPT_CUTOFF_ENERGY25_GRID1X1X8 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 16160.9791 (a.u.)^3 number of atoms/cell = 71 number of atomic types = 1 number of electrons = 284.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 25.0000 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 = SLA PW GGX GGC ( 1 4 2 2 0) EXX-fraction = 0.00 nstep = 400 celldm(1)= 1.889727 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) = ( 18.000000 0.000000 0.000000 ) a(2) = ( 0.000000 18.000000 0.000000 ) a(3) = ( 0.000000 0.000000 7.391385 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.055556 0.000000 0.000000 ) b(2) = ( 0.000000 0.055556 0.000000 ) b(3) = ( 0.000000 0.000000 0.135293 ) PseudoPot. # 1 for C read from file: /home/antonio/doutorado/pbc/pseudo/C.pw91-van_ak.UPF MD5 check sum: 33583606445ae204d469785d33d0edbd Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) Starting magnetic structure atomic species magnetization C 0.500 No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 5.2412178 0.1912108 -0.0172964 ) 2 C tau( 2) = ( 6.4800603 0.9017660 -0.0406295 ) 3 C tau( 3) = ( 6.9631631 1.4163955 1.1921412 ) 4 C tau( 4) = ( 7.6722611 2.6504957 1.1759409 ) 5 C tau( 5) = ( 7.9938225 3.2683424 -0.0593663 ) 6 C tau( 6) = ( 8.1338106 4.6673171 -0.0794444 ) 7 C tau( 7) = ( 7.6932613 5.5150714 0.9931124 ) 8 C tau( 8) = ( 7.1545617 6.7634048 0.2349232 ) 9 C tau( 9) = ( 5.9357258 7.5644870 0.2522139 ) 10 C tau( 10) = ( 5.2188814 7.9409852 1.4286811 ) 11 C tau( 11) = ( 3.7984557 7.9821376 1.4140824 ) 12 C tau( 12) = ( 3.1000947 7.8171925 0.1832195 ) 13 C tau( 13) = ( 1.8040941 7.2376748 0.1593077 ) 14 C tau( 14) = ( 1.2469715 6.7944225 1.3866260 ) 15 C tau( 15) = ( 0.4084539 5.6417836 1.3610759 ) 16 C tau( 16) = ( 0.1527257 4.9686175 0.1212493 ) 17 C tau( 17) = ( 0.0136398 3.5487731 0.0953467 ) 18 C tau( 18) = ( 0.1381698 2.8398273 1.3188490 ) 19 C tau( 19) = ( 0.7515566 1.5504808 1.2905906 ) 20 C tau( 20) = ( 1.2267521 1.0107327 0.0507029 ) 21 C tau( 21) = ( 2.4263863 0.2371096 0.0228092 ) 22 C tau( 22) = ( 3.1129440 0.0254369 1.2463967 ) 23 C tau( 23) = ( 4.5406468 0.0021100 1.2202902 ) 24 C tau( 24) = ( 5.2279352 0.1895252 2.4479586 ) 25 C tau( 25) = ( 6.4469279 0.9208110 2.4246571 ) 26 C tau( 26) = ( 6.9582684 1.4482873 3.6394038 ) 27 C tau( 27) = ( 7.6769705 2.6859535 3.6092020 ) 28 C tau( 28) = ( 7.8160650 3.4151547 2.3652699 ) 29 C tau( 29) = ( 7.8656700 4.8724251 2.3178350 ) 30 C tau( 30) = ( 8.0420490 5.4874337 3.6200852 ) 31 C tau( 31) = ( 7.6835406 6.8590136 3.8090395 ) 32 C tau( 32) = ( 7.2321715 7.5759880 2.7153395 ) 33 C tau( 33) = ( 5.9170240 7.9915918 2.6701861 ) 34 C tau( 34) = ( 5.2058259 8.1092774 3.9155084 ) 35 C tau( 35) = ( 3.7875696 8.0472742 3.8905624 ) 36 C tau( 36) = ( 3.0903654 7.8781707 2.6465429 ) 37 C tau( 37) = ( 1.8069162 7.2581971 2.6240161 ) 38 C tau( 38) = ( 1.2559126 6.7987100 3.8512494 ) 39 C tau( 39) = ( 0.4177326 5.6419111 3.8250695 ) 40 C tau( 40) = ( 0.1564540 4.9692978 2.5857938 ) 41 C tau( 41) = ( 0.0176002 3.5498798 2.5589029 ) 42 C tau( 42) = ( 0.1395139 2.8393257 3.7826585 ) 43 C tau( 43) = ( 0.7497698 1.5488155 3.7553114 ) 44 C tau( 44) = ( 1.2265292 1.0088659 2.5144372 ) 45 C tau( 45) = ( 2.4241773 0.2344725 2.4868415 ) 46 C tau( 46) = ( 3.1112381 0.0264198 3.7134494 ) 47 C tau( 47) = ( 4.5377587 0.0069260 3.6889634 ) 48 C tau( 48) = ( 5.2384456 0.1985243 4.9083690 ) 49 C tau( 49) = ( 6.4743022 0.9215767 4.8817739 ) 50 C tau( 50) = ( 7.0012431 1.4081025 6.1080453 ) 51 C tau( 51) = ( 7.7861089 2.6003242 6.0831329 ) 52 C tau( 52) = ( 7.9931563 3.2986491 4.8424607 ) 53 C tau( 53) = ( 8.2227913 4.7098182 4.8183287 ) 54 C tau( 54) = ( 8.2264522 5.3585145 6.0740495 ) 55 C tau( 55) = ( 7.6721284 6.6384900 6.2669302 ) 56 C tau( 56) = ( 7.2095653 7.3025572 5.1062838 ) 57 C tau( 57) = ( 5.9259640 7.9168471 5.1394092 ) 58 C tau( 58) = ( 5.2530160 7.9077321 6.3950966 ) 59 C tau( 59) = ( 3.8215986 7.9684254 6.3628807 ) 60 C tau( 60) = ( 3.1030714 7.8658349 5.1207933 ) 61 C tau( 61) = ( 1.8113395 7.2520933 5.0920541 ) 62 C tau( 62) = ( 1.2480086 6.7899041 6.3107969 ) 63 C tau( 63) = ( 0.4089823 5.6386479 6.2863260 ) 64 C tau( 64) = ( 0.1560033 4.9685459 5.0468072 ) 65 C tau( 65) = ( 0.0143831 3.5480500 5.0209230 ) 66 C tau( 66) = ( 0.1360431 2.8397847 6.2457256 ) 67 C tau( 67) = ( 0.7499463 1.5518097 6.2182650 ) 68 C tau( 68) = ( 1.2231212 1.0086888 4.9790138 ) 69 C tau( 69) = ( 2.4245387 0.2361297 4.9518854 ) 70 C tau( 70) = ( 3.1177276 0.0323680 6.1739988 ) 71 C tau( 71) = ( 4.5451313 0.0115132 6.1476101 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0030 cart. coord. in units 2pi/alat k( 1) = ( -0.0277778 -0.0277778 0.0084558), wk = 0.2500000 k( 2) = ( -0.0277778 -0.0277778 0.0253674), wk = 0.2500000 k( 3) = ( -0.0277778 -0.0277778 0.0422790), wk = 0.2500000 k( 4) = ( -0.0277778 -0.0277778 0.0591905), wk = 0.2500000 k( 5) = ( -0.0277778 -0.0277778 0.0084558), wk = 0.2500000 k( 6) = ( -0.0277778 -0.0277778 0.0253674), wk = 0.2500000 k( 7) = ( -0.0277778 -0.0277778 0.0422790), wk = 0.2500000 k( 8) = ( -0.0277778 -0.0277778 0.0591905), wk = 0.2500000 Dense grid: 771991 G-vectors FFT dimensions: ( 160, 160, 64) Smooth grid: 272805 G-vectors FFT dimensions: ( 120, 120, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 44.44 Mb ( 17132, 170) NL pseudopotentials 148.48 Mb ( 17132, 568) Each V/rho on FFT grid 25.00 Mb ( 819200, 2) Each G-vector array 2.94 Mb ( 385996) G-vector shells 0.28 Mb ( 36667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 177.76 Mb ( 17132, 680) Each subspace H/S matrix 7.06 Mb ( 680, 680) Each matrix 1.47 Mb ( 568, 170) Arrays for rho mixing 100.00 Mb ( 819200, 8) writing wfc files to a dedicated directory Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.005714 Check: negative starting charge=(component2): -0.001905 starting charge 283.99731, renormalised to 284.00000 negative rho (up, down): 0.571E-02 0.190E-02 Starting wfc are 284 atomic wfcs total cpu time spent up to now is 368.8 secs per-process dynamical memory: 454.0 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.540E-02 0.621E-02 total cpu time spent up to now is 1190.9 secs total energy = -806.52642543 Ry Harris-Foulkes estimate = -803.23337994 Ry estimated scf accuracy < 9.48457145 Ry total magnetization = 10.70 Bohr mag/cell absolute magnetization = 11.54 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 2.0 negative rho (up, down): 0.927E-02 0.892E-02 total cpu time spent up to now is 1900.5 secs total energy = -807.09963589 Ry Harris-Foulkes estimate = -808.49527678 Ry estimated scf accuracy < 3.27337827 Ry total magnetization = 3.80 Bohr mag/cell absolute magnetization = 4.67 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 8.6 negative rho (up, down): 0.190E-01 0.166E-01 total cpu time spent up to now is 2801.2 secs total energy = -800.37273956 Ry Harris-Foulkes estimate = -814.40988109 Ry estimated scf accuracy < 103.46535683 Ry total magnetization = 4.94 Bohr mag/cell absolute magnetization = 5.19 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 6.5 negative rho (up, down): 0.116E-01 0.109E-01 total cpu time spent up to now is 3738.1 secs total energy = -808.92860891 Ry Harris-Foulkes estimate = -809.33682676 Ry estimated scf accuracy < 1.49402865 Ry total magnetization = 1.66 Bohr mag/cell absolute magnetization = 2.28 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 4.2 negative rho (up, down): 0.112E-01 0.106E-01 total cpu time spent up to now is 4413.6 secs total energy = -809.12436723 Ry Harris-Foulkes estimate = -809.22075437 Ry estimated scf accuracy < 0.59692577 Ry total magnetization = 1.37 Bohr mag/cell absolute magnetization = 1.84 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.9 negative rho (up, down): 0.112E-01 0.107E-01 total cpu time spent up to now is 5031.6 secs total energy = -809.18090792 Ry Harris-Foulkes estimate = -809.22024645 Ry estimated scf accuracy < 0.20440607 Ry total magnetization = 0.93 Bohr mag/cell absolute magnetization = 1.31 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 7.8 negative rho (up, down): 0.111E-01 0.108E-01 total cpu time spent up to now is 5698.8 secs total energy = -809.19529725 Ry Harris-Foulkes estimate = -809.20532325 Ry estimated scf accuracy < 0.06750681 Ry total magnetization = 0.89 Bohr mag/cell absolute magnetization = 1.15 Bohr mag/cell iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 6.6 negative rho (up, down): 0.111E-01 0.108E-01 total cpu time spent up to now is 6361.5 secs total energy = -809.19816395 Ry Harris-Foulkes estimate = -809.20042603 Ry estimated scf accuracy < 0.02429986 Ry total magnetization = 0.71 Bohr mag/cell absolute magnetization = 0.99 Bohr mag/cell iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-06, avg # of iterations = 7.1 negative rho (up, down): 0.110E-01 0.108E-01 total cpu time spent up to now is 7010.1 secs total energy = -809.19761332 Ry Harris-Foulkes estimate = -809.19931165 Ry estimated scf accuracy < 0.01214331 Ry total magnetization = 0.64 Bohr mag/cell absolute magnetization = 0.93 Bohr mag/cell iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 7.8 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 7697.7 secs total energy = -809.19839750 Ry Harris-Foulkes estimate = -809.19857651 Ry estimated scf accuracy < 0.00192470 Ry total magnetization = 0.54 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 3.8 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 8346.3 secs total energy = -809.19873064 Ry Harris-Foulkes estimate = -809.19871686 Ry estimated scf accuracy < 0.00026491 Ry total magnetization = 0.51 Bohr mag/cell absolute magnetization = 0.88 Bohr mag/cell iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-08, avg # of iterations = 2.6 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 9035.2 secs total energy = -809.19884581 Ry Harris-Foulkes estimate = -809.19881665 Ry estimated scf accuracy < 0.00006074 Ry total magnetization = 0.50 Bohr mag/cell absolute magnetization = 0.89 Bohr mag/cell iteration # 13 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.9 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 9740.7 secs total energy = -809.19889871 Ry Harris-Foulkes estimate = -809.19886811 Ry estimated scf accuracy < 0.00002277 Ry total magnetization = 0.50 Bohr mag/cell absolute magnetization = 0.91 Bohr mag/cell iteration # 14 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-09, avg # of iterations = 3.0 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 10507.2 secs total energy = -809.19893226 Ry Harris-Foulkes estimate = -809.19891511 Ry estimated scf accuracy < 0.00001591 Ry total magnetization = 0.50 Bohr mag/cell absolute magnetization = 0.92 Bohr mag/cell iteration # 15 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 3.0 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 11298.2 secs total energy = -809.19894985 Ry Harris-Foulkes estimate = -809.19894835 Ry estimated scf accuracy < 0.00001429 Ry total magnetization = 0.50 Bohr mag/cell absolute magnetization = 0.95 Bohr mag/cell iteration # 16 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-09, avg # of iterations = 2.6 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 11955.7 secs total energy = -809.19895985 Ry Harris-Foulkes estimate = -809.19895447 Ry estimated scf accuracy < 0.00000406 Ry total magnetization = 0.50 Bohr mag/cell absolute magnetization = 0.95 Bohr mag/cell iteration # 17 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.2 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 12789.2 secs total energy = -809.19896683 Ry Harris-Foulkes estimate = -809.19896606 Ry estimated scf accuracy < 0.00000188 Ry total magnetization = 0.50 Bohr mag/cell absolute magnetization = 0.97 Bohr mag/cell iteration # 18 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-10, avg # of iterations = 2.4 negative rho (up, down): 0.110E-01 0.109E-01 total cpu time spent up to now is 13469.2 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.0278-0.0278 0.0085 ( 34092 PWs) bands (ev): -21.1336 -20.9264 -20.8098 -20.3576 -20.3344 -19.5393 -19.4855 -19.4115 -19.2149 -19.1031 -18.9338 -18.7618 -18.7356 -18.6574 -18.5141 -18.3475 -18.2662 -18.1657 -18.0536 -17.8115 -17.6893 -17.3588 -17.2376 -16.9107 -16.8351 -16.6856 -16.5438 -16.2547 -16.0995 -15.5807 -15.3917 -15.2092 -15.0408 -14.8528 -14.5329 -14.2807 -14.0978 -13.8525 -13.8177 -13.6665 -13.5572 -13.2668 -13.2190 -13.1515 -13.0926 -12.9706 -12.8218 -12.5110 -12.4584 -12.4042 -12.0874 -11.9127 -11.8594 -11.6712 -11.5243 -11.4689 -11.2814 -11.1872 -11.1152 -11.0351 -10.9238 -10.8231 -10.7523 -10.5573 -10.3533 -10.2916 -9.9977 -9.6694 -9.5779 -9.5214 -9.4620 -9.3344 -9.2496 -9.2252 -9.1327 -9.0005 -8.9466 -8.8596 -8.8259 -8.4591 -8.3468 -8.2662 -8.2378 -8.1247 -8.0690 -7.9673 -7.9052 -7.8513 -7.7858 -7.7479 -7.7395 -7.6237 -7.5442 -7.4739 -7.3829 -7.3045 -7.2865 -7.1999 -7.1293 -7.0218 -6.9589 -6.9336 -6.8135 -6.7314 -6.6778 -6.6344 -6.5757 -6.5298 -6.4553 -6.3201 -6.2212 -6.1535 -6.0183 -5.9987 -5.7808 -5.7033 -5.6850 -5.6202 -5.5095 -5.4738 -5.2763 -5.2531 -5.1491 -5.1025 -4.8730 -4.8252 -4.7728 -4.6825 -4.6358 -4.3220 -4.1552 -4.0336 -3.9408 -3.6676 -3.5887 -3.2646 -2.7212 -2.6714 -2.5412 -2.4582 -1.9119 -1.6496 -1.2396 -1.0716 -0.7833 -0.2850 -0.1233 0.0002 0.1568 0.2723 0.6250 0.7460 1.0479 1.1943 1.2625 1.3266 1.5823 1.7252 1.7573 2.1263 2.2180 2.2780 2.3265 2.4147 2.6238 2.6710 2.8777 2.9642 3.0862 3.1100 k =-0.0278-0.0278 0.0254 ( 34052 PWs) bands (ev): -21.0718 -20.8648 -20.7524 -20.3032 -20.2789 -19.8434 -19.6430 -19.5911 -19.4283 -19.3585 -19.0732 -19.0193 -18.4041 -18.3491 -18.2833 -18.2392 -18.1977 -18.1295 -17.9499 -17.6523 -17.5160 -17.1235 -17.0509 -16.9157 -16.8339 -16.7505 -16.5483 -15.8727 -15.7793 -15.7181 -15.6471 -15.3650 -15.1391 -15.0028 -14.7206 -14.4644 -14.3826 -14.0946 -14.0753 -13.8923 -13.7810 -13.6560 -13.2895 -13.2619 -13.1320 -12.9550 -12.8472 -12.6210 -12.4848 -12.2417 -11.9942 -11.7406 -11.6159 -11.5470 -11.4924 -11.1676 -11.1250 -11.0652 -11.0099 -10.9315 -10.8575 -10.7853 -10.6509 -10.4390 -10.3556 -9.9398 -9.8524 -9.7308 -9.6232 -9.4049 -9.2030 -9.1563 -9.0612 -8.9616 -8.9420 -8.8940 -8.7929 -8.7784 -8.6741 -8.4749 -8.3531 -8.2964 -8.2823 -8.2384 -8.1610 -8.1112 -8.0766 -8.0518 -7.9987 -7.9055 -7.8368 -7.8014 -7.6380 -7.5903 -7.5646 -7.4905 -7.4035 -7.3101 -7.1863 -7.0524 -6.9526 -6.9124 -6.8386 -6.8004 -6.7155 -6.6539 -6.6026 -6.5046 -6.4696 -6.3252 -6.1527 -5.9802 -5.8862 -5.7709 -5.7510 -5.7079 -5.6586 -5.5718 -5.5343 -5.5105 -5.4213 -5.2439 -5.1598 -5.0676 -5.0003 -4.9483 -4.8305 -4.4483 -4.4116 -4.3342 -4.2477 -4.1755 -4.0158 -3.4408 -3.3917 -3.2263 -3.0104 -2.9161 -2.7227 -2.6776 -2.2535 -2.0320 -1.4029 -0.6643 -0.3549 -0.2282 -0.0458 0.1122 0.1974 0.2895 0.4255 0.5828 0.8443 1.0275 1.2528 1.3045 1.6346 1.7349 1.8065 1.8506 2.1999 2.3589 2.4026 2.5658 2.7084 2.7674 2.7842 2.9338 3.0237 3.1547 k =-0.0278-0.0278 0.0423 ( 34092 PWs) bands (ev): -20.9485 -20.7420 -20.6410 -20.2385 -20.1854 -20.1625 -20.0042 -19.8475 -19.4688 -19.4368 -19.2976 -19.1819 -18.5989 -18.5513 -18.1614 -18.0649 -17.8065 -17.6148 -17.5370 -17.4358 -17.3357 -17.0822 -16.9596 -16.7320 -16.6283 -16.3274 -16.2328 -16.0755 -15.9250 -15.7937 -15.7099 -15.5796 -15.4795 -15.4033 -15.0239 -14.7011 -14.4959 -14.4021 -14.3104 -13.9835 -13.8962 -13.7864 -13.6385 -13.4300 -13.0411 -12.9871 -12.9069 -12.8281 -12.6229 -12.4700 -12.1858 -11.8187 -11.5544 -11.2157 -11.1753 -11.1112 -10.9538 -10.9005 -10.8591 -10.6286 -10.5120 -10.3657 -10.2091 -10.1269 -9.9618 -9.7650 -9.6460 -9.5104 -9.4167 -9.1557 -9.0673 -9.0200 -8.9927 -8.9293 -8.7909 -8.7542 -8.7359 -8.7144 -8.6423 -8.5779 -8.5444 -8.4893 -8.3491 -8.3017 -8.2459 -8.2191 -8.1809 -8.1337 -8.0876 -8.0191 -7.9586 -7.9308 -7.8702 -7.7965 -7.6895 -7.6402 -7.5299 -7.4430 -7.3106 -7.2333 -7.2073 -7.0025 -6.8900 -6.8020 -6.7207 -6.6309 -6.5261 -6.4821 -6.3515 -6.2908 -6.1592 -6.0873 -6.0128 -5.9791 -5.8845 -5.8008 -5.5471 -5.4849 -5.4135 -5.3563 -5.3440 -5.2742 -5.1349 -5.0813 -4.9541 -4.7734 -4.7057 -4.5876 -4.4615 -4.1310 -3.9902 -3.9230 -3.8846 -3.4758 -3.3948 -3.3331 -3.2682 -3.2514 -3.1508 -3.0796 -2.5571 -2.3765 -1.5560 -0.3279 -0.0433 -0.0217 0.0961 0.1740 0.2013 0.3123 0.3886 0.5862 0.6966 0.8834 1.0821 1.1528 1.3455 1.5694 1.9637 2.0314 2.0868 2.1804 2.3965 2.5287 2.5747 2.6251 2.8606 2.9234 2.9685 3.1887 k =-0.0278-0.0278 0.0592 ( 34180 PWs) bands (ev): -20.7643 -20.5598 -20.5279 -20.4826 -20.3106 -20.2191 -19.9851 -19.9641 -19.7392 -19.6441 -19.1347 -19.0981 -18.8791 -18.7883 -17.9883 -17.9309 -17.7406 -17.6411 -17.1687 -16.9821 -16.8442 -16.6205 -16.5425 -16.4950 -16.4810 -16.4261 -16.3660 -16.3076 -16.2114 -16.0891 -16.0076 -15.8269 -15.7525 -15.3903 -15.1942 -14.8548 -14.5877 -14.4933 -14.2817 -14.2084 -14.0763 -13.9236 -13.6577 -13.4544 -13.1356 -12.9974 -12.8349 -12.8126 -12.6558 -12.5404 -12.4097 -12.2520 -11.8385 -11.3042 -11.0081 -10.9860 -10.8176 -10.5625 -10.4420 -10.1441 -10.0333 -9.9282 -9.8231 -9.6992 -9.6110 -9.4861 -9.4053 -9.3911 -9.3133 -9.2619 -9.2197 -9.1999 -9.1531 -9.0183 -8.9144 -8.8247 -8.8034 -8.6552 -8.6019 -8.5796 -8.5294 -8.4990 -8.4554 -8.4015 -8.3641 -8.3446 -8.2664 -8.2483 -8.1488 -8.0944 -8.0554 -8.0094 -7.9231 -7.8266 -7.7517 -7.6524 -7.5979 -7.4769 -7.4377 -7.3020 -7.1911 -7.0681 -6.8302 -6.7828 -6.6313 -6.5740 -6.5648 -6.4595 -6.4298 -6.3506 -6.3076 -6.2603 -6.1816 -6.0643 -5.9538 -5.8265 -5.7556 -5.6261 -5.4783 -5.3908 -5.3305 -5.2453 -5.0579 -4.9481 -4.6621 -4.4906 -4.3442 -4.1278 -4.0482 -3.9725 -3.9295 -3.8798 -3.8451 -3.7905 -3.7406 -3.6892 -3.6558 -3.5252 -3.4815 -2.9834 -2.7512 -2.6313 -1.6493 -0.1216 -0.0471 -0.0211 0.0528 0.2160 0.2863 0.5420 0.6384 0.7122 0.7995 0.8716 0.9696 1.0643 1.1823 1.3300 1.4580 1.6536 2.1254 2.2175 2.4072 2.5515 2.6649 2.7802 2.8116 2.8333 3.1124 3.1425 ------ SPIN DOWN ---------- k =-0.0278-0.0278 0.0085 ( 34092 PWs) bands (ev): -21.1330 -20.9256 -20.7991 -20.3576 -20.3181 -19.5328 -19.4689 -19.4108 -19.2143 -19.0877 -18.9331 -18.7429 -18.7354 -18.6525 -18.5091 -18.3432 -18.2593 -18.1635 -18.0392 -17.8040 -17.6768 -17.3501 -17.2248 -16.9082 -16.8211 -16.6785 -16.5290 -16.2451 -16.0836 -15.5642 -15.3815 -15.1958 -15.0262 -14.8424 -14.5262 -14.2749 -14.0811 -13.8519 -13.8135 -13.6584 -13.5465 -13.2616 -13.2088 -13.1442 -13.0806 -12.9595 -12.8133 -12.5056 -12.4515 -12.3916 -12.0719 -11.9039 -11.8535 -11.6659 -11.5099 -11.4578 -11.2691 -11.1799 -11.1026 -11.0273 -10.9146 -10.8059 -10.7450 -10.5458 -10.3335 -10.2854 -9.9774 -9.6599 -9.5676 -9.5145 -9.4505 -9.3185 -9.2439 -9.2236 -9.1191 -9.0015 -8.9354 -8.8412 -8.8245 -8.4457 -8.3488 -8.2605 -8.2312 -8.1170 -8.0622 -7.9659 -7.9011 -7.8422 -7.7832 -7.7451 -7.7298 -7.6185 -7.5392 -7.4644 -7.3764 -7.2924 -7.2669 -7.1843 -7.1217 -7.0210 -6.9591 -6.9337 -6.7993 -6.7276 -6.6762 -6.6249 -6.5736 -6.5277 -6.4492 -6.3215 -6.2196 -6.1463 -6.0165 -5.9656 -5.7827 -5.7004 -5.6857 -5.6209 -5.5043 -5.4428 -5.2752 -5.2481 -5.1490 -5.0704 -4.8682 -4.8140 -4.7748 -4.6794 -4.6064 -4.3266 -4.1479 -4.0342 -3.9289 -3.6644 -3.5663 -3.2005 -2.7092 -2.6014 -2.4915 -2.3924 -1.6726 -1.4069 -1.1056 -0.9110 -0.5128 -0.2687 -0.0738 0.0220 0.1983 0.3007 0.6457 0.7673 1.0635 1.1920 1.2887 1.3261 1.5792 1.7245 1.7685 2.1346 2.2165 2.2780 2.3277 2.4120 2.6247 2.6746 2.8772 2.9643 3.0853 3.1101 k =-0.0278-0.0278 0.0254 ( 34052 PWs) bands (ev): -21.0711 -20.8640 -20.7417 -20.3018 -20.2644 -19.8423 -19.6407 -19.5767 -19.4205 -19.3512 -19.0717 -18.9972 -18.4016 -18.3398 -18.2743 -18.2331 -18.1954 -18.1226 -17.9420 -17.6483 -17.4982 -17.1160 -17.0400 -16.9074 -16.8284 -16.7471 -16.5232 -15.8629 -15.7664 -15.7045 -15.6429 -15.3461 -15.1355 -14.9930 -14.7114 -14.4521 -14.3710 -14.0938 -14.0739 -13.8801 -13.7690 -13.6497 -13.2853 -13.2443 -13.1213 -12.9460 -12.8313 -12.6060 -12.4755 -12.2371 -11.9734 -11.7325 -11.6092 -11.5390 -11.4815 -11.1602 -11.1197 -11.0578 -11.0038 -10.9259 -10.8376 -10.7737 -10.6425 -10.4216 -10.3449 -9.9158 -9.8400 -9.7188 -9.6113 -9.3809 -9.1903 -9.1564 -9.0519 -8.9540 -8.9413 -8.8791 -8.7937 -8.7773 -8.6666 -8.4647 -8.3442 -8.2927 -8.2836 -8.2373 -8.1568 -8.1059 -8.0712 -8.0506 -7.9864 -7.8958 -7.8338 -7.8004 -7.6316 -7.5842 -7.5597 -7.4817 -7.3921 -7.3041 -7.1666 -7.0416 -6.9466 -6.9116 -6.8357 -6.7962 -6.7071 -6.6465 -6.5979 -6.5007 -6.4702 -6.3133 -6.1175 -5.9797 -5.8830 -5.7715 -5.7490 -5.7082 -5.6571 -5.5720 -5.5221 -5.4966 -5.4161 -5.2246 -5.1609 -5.0643 -4.9935 -4.9372 -4.8124 -4.4530 -4.4044 -4.3352 -4.2426 -4.1752 -3.9893 -3.4358 -3.3803 -3.1786 -3.0043 -2.8293 -2.6915 -2.6658 -2.0767 -1.8008 -0.6966 -0.5858 -0.3542 -0.2198 -0.0110 0.1313 0.2022 0.3152 0.4388 0.6175 0.8553 1.0272 1.2693 1.3130 1.6385 1.7404 1.8056 1.8441 2.2071 2.3586 2.4036 2.5794 2.7063 2.7637 2.7833 2.9292 3.0298 3.1492 k =-0.0278-0.0278 0.0423 ( 34092 PWs) bands (ev): -20.9478 -20.7411 -20.6302 -20.2336 -20.1842 -20.1527 -20.0038 -19.8335 -19.4589 -19.4321 -19.2907 -19.1654 -18.5949 -18.5344 -18.1554 -18.0523 -17.8059 -17.6132 -17.5284 -17.4199 -17.3298 -17.0776 -16.9451 -16.7305 -16.6103 -16.3178 -16.2201 -16.0619 -15.9166 -15.7938 -15.7064 -15.5743 -15.4653 -15.3926 -15.0116 -14.6876 -14.4867 -14.3912 -14.3029 -13.9800 -13.8829 -13.7787 -13.6320 -13.4115 -13.0321 -12.9801 -12.8934 -12.8171 -12.6147 -12.4570 -12.1592 -11.8141 -11.5334 -11.2050 -11.1639 -11.1052 -10.9466 -10.8951 -10.8504 -10.6262 -10.4901 -10.3409 -10.1959 -10.1225 -9.9490 -9.7478 -9.6335 -9.4951 -9.4066 -9.1442 -9.0567 -9.0183 -8.9878 -8.9187 -8.7925 -8.7517 -8.7329 -8.7077 -8.6404 -8.5739 -8.5425 -8.4787 -8.3378 -8.2955 -8.2438 -8.2185 -8.1779 -8.1349 -8.0817 -8.0094 -7.9531 -7.9256 -7.8689 -7.7866 -7.6852 -7.6250 -7.5140 -7.4366 -7.3051 -7.2206 -7.2037 -6.9934 -6.8815 -6.8015 -6.7187 -6.6297 -6.5112 -6.4698 -6.3442 -6.2779 -6.1503 -6.0845 -6.0151 -5.9743 -5.8777 -5.7826 -5.5475 -5.4728 -5.4062 -5.3512 -5.3429 -5.2622 -5.1363 -5.0731 -4.9554 -4.7746 -4.7014 -4.5884 -4.4528 -4.1341 -3.9852 -3.9185 -3.8662 -3.4753 -3.3839 -3.3371 -3.2677 -3.2242 -3.1462 -2.9811 -2.3933 -2.1126 -0.6564 -0.3164 -0.0353 -0.0229 0.1212 0.1692 0.2023 0.3209 0.4011 0.6058 0.7099 0.8980 1.0812 1.1583 1.3416 1.5768 1.9644 2.0374 2.0886 2.1816 2.3945 2.5283 2.5752 2.6275 2.8657 2.9267 2.9686 3.1897 k =-0.0278-0.0278 0.0592 ( 34180 PWs) bands (ev): -20.7635 -20.5578 -20.5254 -20.4737 -20.3102 -20.2087 -19.9833 -19.9523 -19.7360 -19.6247 -19.1318 -19.0848 -18.8755 -18.7685 -17.9849 -17.9160 -17.7371 -17.6205 -17.1683 -16.9808 -16.8298 -16.6148 -16.5248 -16.4926 -16.4729 -16.4148 -16.3522 -16.3058 -16.2095 -16.0834 -16.0044 -15.8215 -15.7379 -15.3810 -15.1826 -14.8342 -14.5847 -14.4773 -14.2749 -14.2015 -14.0632 -13.9147 -13.6529 -13.4310 -13.1301 -12.9843 -12.8232 -12.8047 -12.6432 -12.5374 -12.4003 -12.2417 -11.8124 -11.2712 -11.0029 -10.9646 -10.8098 -10.5537 -10.4022 -10.1426 -10.0273 -9.9265 -9.8110 -9.6887 -9.6028 -9.4722 -9.4036 -9.3863 -9.3044 -9.2536 -9.2138 -9.1912 -9.1475 -9.0127 -8.9072 -8.8130 -8.8022 -8.6495 -8.5984 -8.5762 -8.5294 -8.4973 -8.4469 -8.3936 -8.3619 -8.3406 -8.2661 -8.2411 -8.1427 -8.0905 -8.0503 -8.0064 -7.9179 -7.8173 -7.7363 -7.6441 -7.5857 -7.4754 -7.4205 -7.2969 -7.1796 -7.0589 -6.8119 -6.7700 -6.6281 -6.5718 -6.5588 -6.4550 -6.4283 -6.3499 -6.3034 -6.2577 -6.1798 -6.0578 -5.9385 -5.8210 -5.7461 -5.6162 -5.4681 -5.3881 -5.3321 -5.2388 -5.0592 -4.9400 -4.6629 -4.4924 -4.3444 -4.1245 -4.0412 -3.9736 -3.9356 -3.8825 -3.8432 -3.7834 -3.7361 -3.6880 -3.6595 -3.5241 -3.4469 -2.9026 -2.6334 -2.2932 -0.7012 -0.1065 -0.0421 -0.0218 0.0672 0.2207 0.2888 0.5561 0.6450 0.7162 0.8031 0.8830 0.9749 1.0607 1.2000 1.3200 1.4453 1.6514 2.1421 2.2190 2.4124 2.5514 2.6626 2.7802 2.8181 2.8341 3.1121 3.1415 the Fermi energy is -1.5974 ev ! total energy = -809.19896867 Ry Harris-Foulkes estimate = -809.19896754 Ry estimated scf accuracy < 0.00000075 Ry The total energy is the sum of the following terms: one-electron contribution = -6194.63268946 Ry hartree contribution = 3148.80805023 Ry xc contribution = -248.47686248 Ry ewald contribution = 2485.10269882 Ry smearing contrib. (-TS) = -0.00016578 Ry total magnetization = 0.50 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000695 0.00036131 0.00003928 atom 2 type 1 force = -0.00001939 0.00050229 0.00023948 atom 3 type 1 force = -0.00056956 0.00055317 0.00003314 atom 4 type 1 force = -0.00010073 0.00018180 -0.00011266 atom 5 type 1 force = -0.00010742 0.00021190 -0.00036504 atom 6 type 1 force = 0.00022093 0.00024814 0.00055055 atom 7 type 1 force = 0.00061471 0.00062683 0.00010326 atom 8 type 1 force = -0.00002108 0.00024204 -0.00036722 atom 9 type 1 force = -0.00006868 -0.00072052 -0.00025294 atom 10 type 1 force = -0.00035200 0.00006567 -0.00043295 atom 11 type 1 force = -0.00019892 0.00047612 -0.00042360 atom 12 type 1 force = 0.00026982 -0.00061739 -0.00055194 atom 13 type 1 force = -0.00045095 -0.00055215 -0.00022667 atom 14 type 1 force = -0.00007008 -0.00042868 -0.00040177 atom 15 type 1 force = 0.00025572 -0.00047614 -0.00044009 atom 16 type 1 force = -0.00068750 -0.00009870 -0.00027595 atom 17 type 1 force = -0.00007336 -0.00013034 -0.00033804 atom 18 type 1 force = -0.00009460 0.00003153 -0.00061560 atom 19 type 1 force = -0.00025417 0.00032661 0.00023434 atom 20 type 1 force = -0.00030754 -0.00002229 0.00006929 atom 21 type 1 force = -0.00056556 0.00031454 0.00050741 atom 22 type 1 force = 0.00015909 0.00015831 0.00005877 atom 23 type 1 force = -0.00007559 0.00019402 0.00005312 atom 24 type 1 force = -0.00015791 -0.00015911 0.00021702 atom 25 type 1 force = 0.00003616 0.00028012 -0.00005285 atom 26 type 1 force = -0.00062321 0.00036691 0.00016719 atom 27 type 1 force = -0.00001969 0.00015478 -0.00011828 atom 28 type 1 force = 0.00043390 0.00010660 0.00002855 atom 29 type 1 force = -0.00005063 0.00013157 -0.00013015 atom 30 type 1 force = 0.00033485 -0.00022916 0.00002929 atom 31 type 1 force = 0.00032560 0.00009913 -0.00042291 atom 32 type 1 force = 0.00021458 0.00072916 0.00012288 atom 33 type 1 force = -0.00001741 0.00062806 -0.00025827 atom 34 type 1 force = 0.00055179 -0.00024354 0.00054045 atom 35 type 1 force = 0.00029781 -0.00016974 -0.00002453 atom 36 type 1 force = 0.00018644 -0.00029994 -0.00054712 atom 37 type 1 force = 0.00026603 -0.00067116 -0.00027134 atom 38 type 1 force = -0.00033915 0.00048108 0.00013631 atom 39 type 1 force = -0.00048417 0.00004450 -0.00000116 atom 40 type 1 force = 0.00052781 -0.00064022 0.00003644 atom 41 type 1 force = -0.00041644 -0.00044418 -0.00027514 atom 42 type 1 force = -0.00045125 -0.00029368 -0.00034247 atom 43 type 1 force = 0.00032869 0.00031479 -0.00015379 atom 44 type 1 force = -0.00041074 0.00004935 -0.00002892 atom 45 type 1 force = -0.00036883 -0.00035709 0.00046718 atom 46 type 1 force = 0.00009529 0.00022042 0.00037974 atom 47 type 1 force = -0.00062850 0.00046833 0.00059860 atom 48 type 1 force = 0.00010827 0.00045038 0.00025589 atom 49 type 1 force = -0.00002381 0.00004524 0.00029603 atom 50 type 1 force = -0.00011850 0.00000531 -0.00003220 atom 51 type 1 force = -0.00021005 0.00043708 0.00046892 atom 52 type 1 force = 0.00033274 -0.00027794 -0.00001818 atom 53 type 1 force = 0.00043519 0.00002504 0.00081719 atom 54 type 1 force = -0.00011662 0.00002069 -0.00008705 atom 55 type 1 force = 0.00074717 0.00046803 0.00010552 atom 56 type 1 force = 0.00062717 -0.00064301 -0.00018763 atom 57 type 1 force = 0.00036096 -0.00016816 -0.00008316 atom 58 type 1 force = 0.00035147 0.00072201 -0.00010138 atom 59 type 1 force = 0.00045584 -0.00029804 -0.00040081 atom 60 type 1 force = 0.00084668 -0.00044900 0.00024499 atom 61 type 1 force = 0.00033480 -0.00043236 0.00020504 atom 62 type 1 force = 0.00048201 -0.00061823 -0.00013877 atom 63 type 1 force = 0.00000277 0.00007730 -0.00001057 atom 64 type 1 force = -0.00050413 -0.00032788 -0.00029810 atom 65 type 1 force = -0.00021466 -0.00038713 0.00018693 atom 66 type 1 force = 0.00036995 -0.00035540 -0.00029832 atom 67 type 1 force = -0.00001274 -0.00017073 0.00010558 atom 68 type 1 force = -0.00011472 0.00023005 0.00009746 atom 69 type 1 force = -0.00032731 -0.00014367 0.00056239 atom 70 type 1 force = -0.00046944 -0.00018571 0.00059351 atom 71 type 1 force = -0.00047026 -0.00003898 0.00053584 Total force = 0.005138 Total SCF correction = 0.001740 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -809.1989686707 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) C 5.241218835 0.191210829 -0.017296402 C 6.480061552 0.901766160 -0.040629526 C 6.963164495 1.416395780 1.192141397 C 7.672262601 2.650496222 1.175941085 C 7.993824010 3.268343033 -0.059366279 C 8.133812134 4.667318041 -0.079444432 C 7.693262814 5.515072502 0.993112622 C 7.154563078 6.763406161 0.234923245 C 5.935726974 7.564488420 0.252213986 C 5.218882408 7.940986730 1.428681369 C 3.798456464 7.982139132 1.414082647 C 3.100095297 7.817194027 0.183219567 C 1.804094489 7.237676250 0.159307717 C 1.246971700 6.794423805 1.386626223 C 0.408453953 5.641784671 1.361076191 C 0.152725681 4.968618457 0.121249290 C 0.013639815 3.548773802 0.095346696 C 0.138169780 2.839827804 1.318849295 C 0.751556750 1.550481131 1.290590891 C 1.226752342 1.010732905 0.050702954 C 2.426386787 0.237109605 0.022809174 C 3.112944646 0.025436901 1.246396957 C 4.540647729 0.002110035 1.220290396 C 5.227936229 0.189525233 2.447959108 C 6.446929141 0.920811168 2.424657573 C 6.958269707 1.448287594 3.639404486 C 7.676972002 2.685954069 3.609202691 C 7.816066541 3.415155352 2.365270377 C 7.865671484 4.872426053 2.317835483 C 8.042050594 5.487434732 3.620085918 C 7.683542064 6.859014905 3.809040237 C 7.232172913 7.575989511 2.715340011 C 5.917025193 7.991593342 2.670186597 C 5.205826961 8.109278970 3.915509137 C 3.787570334 8.047275773 3.890563161 C 3.090365971 7.878172211 2.646543422 C 1.806916533 7.258198528 2.624016655 C 1.255912816 6.798711271 3.851250188 C 0.417732663 5.641912210 3.825070216 C 0.156454016 4.969298769 2.585794299 C 0.017600253 3.549880513 2.558903350 C 0.139513886 2.839326263 3.782659218 C 0.749769962 1.548815782 3.755312097 C 1.226529431 1.008866107 2.514437705 C 2.424177749 0.234472503 2.486841951 C 3.111238706 0.026419811 3.713450130 C 4.537759559 0.006926026 3.688964106 C 5.238446619 0.198524320 4.908369923 C 6.474303411 0.921576830 4.881774820 C 7.001244448 1.408102788 6.108046495 C 7.786110366 2.600324676 6.083134088 C 7.993157824 3.298649695 4.842461607 C 8.222792886 4.709819150 4.818329666 C 8.226453764 5.358515528 6.074050692 C 7.672129904 6.638491298 6.266931396 C 7.209566723 7.302558643 5.106284808 C 5.925965161 7.916848664 5.139410169 C 5.253016992 7.907733599 6.395097819 C 3.821599305 7.968426969 6.362881916 C 3.103072039 7.865836423 5.120794297 C 1.811339848 7.252094704 5.092055061 C 1.248008833 6.789905378 6.310798147 C 0.408982338 5.638649033 6.286327177 C 0.156003317 4.968546887 5.046808208 C 0.014383082 3.548050658 5.020923961 C 0.136043120 2.839785288 6.245726811 C 0.749946416 1.551810010 6.218266232 C 1.223121400 1.008689018 4.979014732 C 2.424539149 0.236129710 4.951886399 C 3.117728233 0.032368006 6.174000034 C 4.545132163 0.011513237 6.147611320 End final coordinates Writing output data file MODEL1_NEW_OPT_CUTOFF_ENERGY25_GRID1X1X8.save init_run : 365.33s CPU 368.75s WALL ( 1 calls) electrons : 12959.64s CPU 13100.43s WALL ( 1 calls) forces : 292.90s CPU 293.40s WALL ( 1 calls) Called by init_run: wfcinit : 307.81s CPU 310.73s WALL ( 1 calls) potinit : 6.97s CPU 7.25s WALL ( 1 calls) Called by electrons: c_bands : 9575.12s CPU 9698.01s WALL ( 18 calls) sum_band : 2388.40s CPU 2402.16s WALL ( 18 calls) v_of_rho : 92.61s CPU 94.38s WALL ( 19 calls) newd : 918.92s CPU 920.67s WALL ( 19 calls) mix_rho : 21.89s CPU 22.01s WALL ( 18 calls) Called by c_bands: init_us_2 : 59.47s CPU 59.83s WALL ( 304 calls) cegterg : 9408.34s CPU 9508.32s WALL ( 144 calls) Called by *egterg: h_psi : 6567.02s CPU 6585.98s WALL ( 784 calls) s_psi : 969.46s CPU 971.79s WALL ( 784 calls) g_psi : 35.36s CPU 35.57s WALL ( 632 calls) cdiaghg : 204.08s CPU 204.76s WALL ( 776 calls) Called by h_psi: add_vuspsi : 981.63s CPU 983.61s WALL ( 784 calls) General routines calbec : 1390.17s CPU 1394.02s WALL ( 936 calls) fft : 97.93s CPU 98.93s WALL ( 582 calls) ffts : 3.71s CPU 3.70s WALL ( 74 calls) fftw : 4598.60s CPU 4613.38s WALL ( 151992 calls) interpolate : 17.84s CPU 18.16s WALL ( 74 calls) davcio : 0.11s CPU 32.27s WALL ( 448 calls) Parallel routines fft_scatter : 705.25s CPU 709.19s WALL ( 152648 calls) PWSCF : 3h46m CPU 3h49m WALL This run was terminated on: 14:40:47 25Sep2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=