Program PWSCF v.6.6 starts on 17Nov2020 at 10: 9:35 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 56 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 56 Fft bands division: nmany = 1 Reading input from bridge.opt4.in Warning: card &CELL ignored Warning: card / ignored 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 -------------------------------------------- Parameters for DFT-D3 Dispersion Correction: -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 H 0.912 6.05 H 0.000 15.18 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 O 0.000 31.01 O 0.993 25.63 O 1.989 20.74 Values used: atom Coordination number R0_AB[au] C6 C8 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.52 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.55 C 3.302 2.750 48.53 1403.47 C 3.302 2.750 48.53 1403.47 C 3.302 2.750 48.52 1403.43 C 3.302 2.750 48.53 1403.48 C 3.302 2.750 48.53 1403.53 C 3.302 2.750 48.53 1403.57 C 3.302 2.750 48.53 1403.46 C 3.302 2.750 48.52 1403.41 C 3.303 2.750 48.51 1403.01 C 3.303 2.750 48.51 1403.03 C 3.303 2.750 48.50 1402.80 C 3.302 2.750 48.52 1403.33 O 1.990 2.345 20.82 420.25 H 0.994 2.062 6.19 74.79 H 0.994 2.062 6.19 74.79 C 3.302 2.750 48.53 1403.52 C 3.302 2.750 48.53 1403.55 C 3.302 2.750 48.53 1403.51 C 3.302 2.750 48.53 1403.55 C 3.302 2.750 48.53 1403.53 C 3.302 2.750 48.53 1403.52 C 3.302 2.750 48.53 1403.53 C 3.302 2.750 48.53 1403.55 C 3.302 2.750 48.53 1403.51 C 3.302 2.750 48.53 1403.53 C 3.302 2.750 48.53 1403.50 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.43 C 3.302 2.750 48.53 1403.58 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.55 C 3.302 2.750 48.53 1403.52 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.56 C 3.302 2.750 48.53 1403.51 C 3.302 2.750 48.52 1403.27 C 3.303 2.750 48.50 1402.74 C 3.304 2.750 48.48 1402.17 C 3.304 2.750 48.48 1402.21 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.52 C 3.302 2.750 48.53 1403.56 C 3.302 2.750 48.52 1403.39 C 3.302 2.750 48.52 1403.30 C 3.303 2.750 48.50 1402.79 C 3.302 2.750 48.53 1403.53 C 3.302 2.750 48.53 1403.50 C 3.302 2.750 48.53 1403.53 C 3.302 2.750 48.53 1403.53 C 3.302 2.750 48.53 1403.56 C 3.302 2.750 48.53 1403.53 C 3.303 2.750 48.50 1402.84 C 3.302 2.750 48.52 1403.34 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.57 C 3.302 2.750 48.53 1403.55 C 3.302 2.750 48.53 1403.55 C 3.303 2.750 48.51 1403.08 C 3.303 2.750 48.51 1403.08 C 3.302 2.750 48.53 1403.45 C 3.302 2.750 48.53 1403.49 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.52 C 3.302 2.750 48.53 1403.49 C 3.302 2.750 48.53 1403.45 C 3.302 2.750 48.53 1403.50 C 3.302 2.750 48.53 1403.49 C 3.302 2.750 48.53 1403.54 C 3.302 2.750 48.53 1403.50 C 3.302 2.750 48.53 1403.50 C 3.302 2.750 48.53 1403.54 Molecular C6 ( Ry / a.u.^6 ) = 261061.98 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 617 617 157 100131 100131 12961 Max 618 618 158 100138 100138 12966 Sum 34555 34555 8827 5607405 5607405 725997 bravais-lattice index = 4 lattice parameter (alat) = 27.9878 a.u. unit-cell volume = 20510.9916 (a.u.)^3 number of atoms/cell = 75 number of atomic types = 3 number of electrons = 296.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 160.0000 Ry charge density cutoff = 640.0000 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 0) nstep = 2000 celldm(1)= 27.987789 celldm(2)= 0.000000 celldm(3)= 1.080315 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 1.080315 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.925656 ) PseudoPot. # 1 for C read from file: /home/win/qe-6.6/pseudopotentials/C.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 206549e356a145dddb84242a47aee9c3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.6 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. # 2 for H read from file: /home/win/qe-6.6/pseudopotentials/H.pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b7ec7e539fedf3f6269826c2b7e322e Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.6 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/win/qe-6.6/pseudopotentials/O.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 3e33cd469e977c56e8814c8f73847b7d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.6 Using radial grid of 1095 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 C 4.00 12.01070 C ( 1.00) H 1.00 1.00794 H ( 1.00) O 6.00 15.99940 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000297 0.1924788 0.5371689 ) 2 C tau( 2) = ( -0.0833131 0.2405844 0.5371982 ) 3 C tau( 3) = ( -0.0833154 0.3368089 0.5371892 ) 4 C tau( 4) = ( -0.1666618 0.3849173 0.5371845 ) 5 C tau( 5) = ( 0.2500255 0.0481533 0.5371371 ) 6 C tau( 6) = ( 0.1666965 0.0962646 0.5371233 ) 7 C tau( 7) = ( 0.1667240 0.1924955 0.5369860 ) 8 C tau( 8) = ( 0.0833705 0.2405871 0.5370553 ) 9 C tau( 9) = ( 0.0833768 0.3368099 0.5370241 ) 10 C tau( 10) = ( 0.0000288 0.3849151 0.5371459 ) 11 C tau( 11) = ( 0.4166714 0.0481499 0.5371209 ) 12 C tau( 12) = ( 0.3333505 0.0962915 0.5370103 ) 13 C tau( 13) = ( 0.3333620 0.1925145 0.5367113 ) 14 C tau( 14) = ( 0.2500529 0.2406117 0.5367153 ) 15 C tau( 15) = ( 0.2500898 0.3368232 0.5364611 ) 16 C tau( 16) = ( 0.1667348 0.3849049 0.5368097 ) 17 O tau( 17) = ( 0.3745857 0.3567807 0.7523946 ) 18 H tau( 18) = ( 0.4207164 0.3372093 0.7946660 ) 19 H tau( 19) = ( 0.3288050 0.3850494 0.7898401 ) 20 C tau( 20) = ( -0.1666632 0.4811424 0.5372026 ) 21 C tau( 21) = ( -0.2500051 0.5292515 0.5371667 ) 22 C tau( 22) = ( -0.2499963 0.6254802 0.5372218 ) 23 C tau( 23) = ( -0.3333325 0.6735905 0.5372126 ) 24 C tau( 24) = ( -0.3333194 0.7698222 0.5372354 ) 25 C tau( 25) = ( -0.4166532 0.8179382 0.5372371 ) 26 C tau( 26) = ( 0.0000183 0.4811435 0.5371837 ) 27 C tau( 27) = ( -0.0833223 0.5292543 0.5372390 ) 28 C tau( 28) = ( -0.0833240 0.6254804 0.5372743 ) 29 C tau( 29) = ( -0.1666615 0.6735962 0.5372664 ) 30 C tau( 30) = ( -0.1666569 0.7698242 0.5372579 ) 31 C tau( 31) = ( -0.2499856 0.8179453 0.5372274 ) 32 C tau( 32) = ( 0.1667041 0.4811333 0.5369375 ) 33 C tau( 33) = ( 0.0833601 0.5292499 0.5371489 ) 34 C tau( 34) = ( 0.0833490 0.6254783 0.5372595 ) 35 C tau( 35) = ( 0.0000117 0.6735934 0.5373095 ) 36 C tau( 36) = ( 0.0000077 0.7698241 0.5373177 ) 37 C tau( 37) = ( -0.0833248 0.8179456 0.5372516 ) 38 C tau( 38) = ( 0.5833318 0.0481436 0.5372442 ) 39 C tau( 39) = ( 0.4999978 0.0962703 0.5370807 ) 40 C tau( 40) = ( 0.4999695 0.1925066 0.5367953 ) 41 C tau( 41) = ( 0.4166597 0.2406534 0.5364278 ) 42 C tau( 42) = ( 0.4166510 0.3368199 0.5360400 ) 43 C tau( 43) = ( 0.3333828 0.3848998 0.5360713 ) 44 C tau( 44) = ( 0.7500112 0.0481369 0.5373002 ) 45 C tau( 45) = ( 0.6666740 0.0962507 0.5372320 ) 46 C tau( 46) = ( 0.6666619 0.1924785 0.5371093 ) 47 C tau( 47) = ( 0.5833180 0.2405941 0.5368856 ) 48 C tau( 48) = ( 0.5832905 0.3368200 0.5367611 ) 49 C tau( 49) = ( 0.4999366 0.3848983 0.5364179 ) 50 C tau( 50) = ( 0.9166866 0.0481365 0.5372679 ) 51 C tau( 51) = ( 0.8333480 0.0962490 0.5372650 ) 52 C tau( 52) = ( 0.8333455 0.1924746 0.5372222 ) 53 C tau( 53) = ( 0.7500043 0.2405830 0.5371549 ) 54 C tau( 54) = ( 0.7499946 0.3368108 0.5371216 ) 55 C tau( 55) = ( 0.6666464 0.3849161 0.5369916 ) 56 C tau( 56) = ( 0.3333679 0.4810748 0.5364775 ) 57 C tau( 57) = ( 0.2500530 0.5292242 0.5368524 ) 58 C tau( 58) = ( 0.2500254 0.6254629 0.5371260 ) 59 C tau( 59) = ( 0.1666907 0.6735873 0.5372739 ) 60 C tau( 60) = ( 0.1666803 0.7698185 0.5373431 ) 61 C tau( 61) = ( 0.0833427 0.8179383 0.5373327 ) 62 C tau( 62) = ( 0.4999776 0.4811129 0.5367052 ) 63 C tau( 63) = ( 0.4166689 0.5292181 0.5367384 ) 64 C tau( 64) = ( 0.4166773 0.6254442 0.5370402 ) 65 C tau( 65) = ( 0.3333536 0.6735841 0.5371571 ) 66 C tau( 66) = ( 0.3333494 0.7698133 0.5372742 ) 67 C tau( 67) = ( 0.2500162 0.8179325 0.5373273 ) 68 C tau( 68) = ( 0.6666560 0.4811407 0.5370398 ) 69 C tau( 69) = ( 0.5833046 0.5292352 0.5369788 ) 70 C tau( 70) = ( 0.5833313 0.6254679 0.5371284 ) 71 C tau( 71) = ( 0.5000030 0.6735828 0.5371531 ) 72 C tau( 72) = ( 0.5000129 0.7698157 0.5372395 ) 73 C tau( 73) = ( 0.4166830 0.8179349 0.5372713 ) 74 C tau( 74) = ( 0.0000220 0.0962509 0.5372218 ) 75 C tau( 75) = ( 0.0833597 0.0481439 0.5372115 ) number of k points= 5 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222 k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.4444444 k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.4444444 k( 4) = ( -0.3333333 0.1924501 0.0000000), wk = 0.4444444 k( 5) = ( 0.3333333 0.1924501 0.0000000), wk = 0.4444444 Dense grid: 5607405 G-vectors FFT dimensions: ( 225, 225, 243) Estimated max dynamical RAM per process > 1.58 GB Estimated total dynamical RAM > 88.43 GB Initial potential from superposition of free atoms starting charge 295.99699, renormalised to 296.00000 negative rho (up, down): 8.221E-04 0.000E+00 Starting wfcs are 294 randomized atomic wfcs