Program PWSCF v.5.4.0 starts on 15May2016 at 17: 6:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Message from routine iosys: pot_extrapolation='second_order' not available, using 'atomic' Message from routine iosys: wfc_extrapolation='second_order' not available, using 'atomic' Atomic positions and unit cell read from directory: ./pwscf.save/ file C.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized file H.pz-kjpaw_psl.0.1.UPF: wavefunction(s) 1S renormalized file N.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 5369 2146 535 1675214 423754 52956 Max 5372 2148 538 1675224 423876 52966 Sum 171849 68725 17165 53607019 13562163 1694695 Tot 85925 34363 8583 bravais-lattice index = 1 lattice parameter (alat) = 60.0000 a.u. unit-cell volume = 216000.0000 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 300 celldm(1)= 60.000000 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 C read from file: ./C.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 2161b746dfec4313d3d835e0c573a484 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL 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: ./H.pz-kjpaw_psl.0.1.UPF MD5 check sum: db771092cdcc3533e0d803ea718b131c Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ 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 N read from file: ./N.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: ef52b1eb9ec160e64eb2c8263c427f5a Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ 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 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 H tau( 1) = ( 0.2928206 0.4393799 0.7941776 ) 2 H tau( 2) = ( 0.4402427 0.4405859 0.7962801 ) 3 N tau( 3) = ( 0.3660425 0.4399938 0.8294617 ) 4 C tau( 4) = ( 0.2913186 0.4395330 0.8286056 ) 5 C tau( 5) = ( 0.4407582 0.4406428 0.8307365 ) 6 H tau( 6) = ( 0.2243266 0.4392887 0.8328005 ) 7 H tau( 7) = ( 0.5075997 0.4413094 0.8368403 ) 8 C tau( 8) = ( 0.2541506 0.4394846 0.8500558 ) 9 C tau( 9) = ( 0.3299135 0.4398310 0.8507549 ) 10 C tau( 10) = ( 0.4015478 0.4403345 0.8517768 ) 11 C tau( 11) = ( 0.4772981 0.4410296 0.8532396 ) 12 C tau( 12) = ( 0.2535112 0.4397020 0.8945679 ) 13 C tau( 13) = ( 0.3292652 0.4400038 0.8960475 ) 14 C tau( 14) = ( 0.4009027 0.4404378 0.8970700 ) 15 C tau( 15) = ( 0.4766654 0.4410826 0.8977521 ) 16 H tau( 16) = ( 0.2232040 0.4396883 0.9109591 ) 17 C tau( 17) = ( 0.2900486 0.4399331 0.9170783 ) 18 H tau( 18) = ( 0.5064919 0.4413836 0.9150011 ) 19 C tau( 19) = ( 0.4395021 0.4407811 0.9192116 ) 20 N tau( 20) = ( 0.3647724 0.4402649 0.9183632 ) 21 H tau( 21) = ( 0.2905513 0.4400986 0.9515351 ) 22 H tau( 22) = ( 0.4380164 0.4408246 0.9536409 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 26803510 G-vectors FFT dimensions: ( 480, 480, 480) Smooth grid: 6781082 G-vectors FFT dimensions: ( 300, 300, 300) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 16.16 Mb ( 26480, 40) NL pseudopotentials 51.72 Mb ( 26480, 128) Each V/rho on FFT grid 52.73 Mb ( 3456000) Each G-vector array 6.39 Mb ( 837611) G-vector shells 0.34 Mb ( 44047) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 32.32 Mb ( 26480, 160) Each subspace H/S matrix 0.01 Mb ( 40, 40) Each matrix 0.04 Mb ( 128, 40) Arrays for rho mixing 421.88 Mb ( 3456000, 8) The initial density is read from file : ./pwscf.save/charge-density.dat negative rho (up, down): 4.163E-04 0.000E+00 Starting wfc from file Checking if some PAW data can be deallocated... total cpu time spent up to now is 287.1 secs per-process dynamical memory: 494.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 3.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 395.1 secs total energy = -277.70095217 Ry Harris-Foulkes estimate = -277.70095444 Ry estimated scf accuracy < 0.00000355 Ry iteration # 2 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.38E-09, avg # of iterations = 3.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 454.1 secs total energy = -277.70095302 Ry Harris-Foulkes estimate = -277.70095296 Ry estimated scf accuracy < 0.00000025 Ry iteration # 3 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 5.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 520.2 secs total energy = -277.70095314 Ry Harris-Foulkes estimate = -277.70095314 Ry estimated scf accuracy < 0.00000006 Ry iteration # 4 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.16E-11, avg # of iterations = 3.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 577.7 secs total energy = -277.70095310 Ry Harris-Foulkes estimate = -277.70095315 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 4.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 645.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (847348 PWs) bands (ev): -24.7147 -22.8663 -21.7063 -20.9519 -19.1245 -18.8556 -18.3258 -16.9782 -16.1402 -15.2720 -14.8162 -14.0431 -13.9300 -12.5259 -12.0319 -11.8769 -11.6484 -11.3471 -10.7519 -10.7374 -10.6748 -9.6751 -9.5537 -9.1783 -9.0683 -8.7759 -8.7106 -8.4551 -7.2524 -7.0050 -6.7804 -5.9649 -5.8119 -3.6142 -1.9446 -1.4697 -1.0971 -0.4863 -0.3823 -0.1862 the Fermi energy is -4.7002 ev ! total energy = -277.70095315 Ry Harris-Foulkes estimate = -277.70095311 Ry estimated scf accuracy < 8.3E-09 Ry total all-electron energy = -1134.034098 Ry The total energy is the sum of the following terms: one-electron contribution = -1388.46504263 Ry hartree contribution = 702.31999395 Ry xc contribution = -65.39857545 Ry ewald contribution = 561.52251181 Ry one-center paw contrib. = -87.67984083 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 5 iterations negative rho (up, down): 4.163E-04 0.000E+00 Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001943 0.00002883 0.00003020 atom 2 type 2 force = 0.00000333 -0.00001322 -0.00000167 atom 3 type 3 force = -0.00001261 0.00002867 0.00000151 atom 4 type 1 force = 0.00005526 0.00001624 -0.00003621 atom 5 type 1 force = 0.00001673 -0.00000378 0.00006478 atom 6 type 2 force = 0.00002540 -0.00001898 -0.00004044 atom 7 type 2 force = 0.00001247 -0.00004899 -0.00004394 atom 8 type 1 force = -0.00008695 -0.00000852 0.00003722 atom 9 type 1 force = -0.00000873 0.00002391 0.00000551 atom 10 type 1 force = 0.00003037 0.00002029 -0.00000892 atom 11 type 1 force = -0.00002569 -0.00002377 -0.00000108 atom 12 type 1 force = 0.00004202 -0.00002390 -0.00002633 atom 13 type 1 force = 0.00004201 0.00001839 -0.00001656 atom 14 type 1 force = -0.00003830 0.00002392 -0.00002425 atom 15 type 1 force = 0.00002328 -0.00000708 -0.00002280 atom 16 type 2 force = -0.00000826 -0.00004644 0.00006774 atom 17 type 1 force = -0.00003248 -0.00000562 0.00000407 atom 18 type 2 force = -0.00002067 -0.00001940 0.00005723 atom 19 type 1 force = 0.00000737 0.00001796 0.00001974 atom 20 type 3 force = -0.00000232 0.00002633 0.00000406 atom 21 type 2 force = 0.00001763 -0.00001314 -0.00002354 atom 22 type 2 force = -0.00002042 0.00002832 -0.00004631 Total force = 0.000243 Total SCF correction = 0.000185 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 15 number of bfgs steps = 2 energy old = -277.7009531043 Ry energy new = -277.7009531498 Ry CASE: energy _new < energy _old small trust_radius: resetting bfgs history new trust radius = 0.0000949685 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (angstrom) H 9.297227837 13.950606406 25.215658566 H 13.977987069 13.988874252 25.282395836 N 11.622074212 13.970095500 26.335933259 C 9.249578259 13.955460087 26.308732827 C 13.994360269 13.990684414 26.376442511 H 7.122526145 13.947682697 26.441919933 H 16.116619198 14.011827545 26.570186742 C 8.069397735 13.953910331 26.989827675 C 10.474957269 13.964924130 27.012009382 C 12.749413053 13.980910950 27.044448066 C 15.154502172 14.002955548 27.090896472 C 8.049162030 13.960804272 28.403083888 C 10.454400155 13.970410166 28.450066053 C 12.728893180 13.984192865 28.482526757 C 15.134441161 14.004646542 28.504186442 H 7.086864544 13.960358541 28.923564244 C 9.209209505 13.968150642 29.117818453 H 16.081426996 14.014199714 29.051893024 C 13.954473832 13.995086698 29.185559691 N 11.581754619 13.978704544 29.158615599 H 9.225197437 13.973401460 30.211829264 H 13.907286380 13.996474849 30.278676519 Writing output data file pwscf.save Check: negative starting charge= -0.000483 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000483 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 747.1 secs per-process dynamical memory: 509.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 4.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 862.1 secs total energy = -277.70095276 Ry Harris-Foulkes estimate = -277.70095392 Ry estimated scf accuracy < 0.00000006 Ry iteration # 2 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.60E-11, avg # of iterations = 4.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 924.1 secs total energy = -277.70095277 Ry Harris-Foulkes estimate = -277.70095279 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 3.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 976.7 secs total energy = -277.70095278 Ry Harris-Foulkes estimate = -277.70095278 Ry estimated scf accuracy < 3.1E-09 Ry iteration # 4 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.68E-12, avg # of iterations = 4.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 1038.2 secs total energy = -277.70095289 Ry Harris-Foulkes estimate = -277.70095278 Ry estimated scf accuracy < 4.2E-10 Ry iteration # 5 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.29E-13, avg # of iterations = 2.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 1088.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (847348 PWs) bands (ev): -24.7148 -22.8663 -21.7063 -20.9519 -19.1245 -18.8556 -18.3257 -16.9782 -16.1401 -15.2721 -14.8163 -14.0431 -13.9299 -12.5260 -12.0319 -11.8769 -11.6485 -11.3471 -10.7519 -10.7373 -10.6748 -9.6751 -9.5536 -9.1785 -9.0683 -8.7757 -8.7107 -8.4552 -7.2525 -7.0050 -6.7805 -5.9649 -5.8119 -3.6143 -1.9445 -1.4697 -1.0972 -0.4863 -0.3823 -0.1861 the Fermi energy is -4.7002 ev ! total energy = -277.70095281 Ry Harris-Foulkes estimate = -277.70095289 Ry estimated scf accuracy < 5.8E-11 Ry total all-electron energy = -1134.034098 Ry The total energy is the sum of the following terms: one-electron contribution = -1388.46565865 Ry hartree contribution = 702.32032444 Ry xc contribution = -65.39858522 Ry ewald contribution = 561.52280770 Ry one-center paw contrib. = -87.67984108 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 5 iterations negative rho (up, down): 4.163E-04 0.000E+00 Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001020 0.00002847 -0.00001458 atom 2 type 2 force = 0.00000549 -0.00001311 0.00004254 atom 3 type 3 force = 0.00002101 0.00002836 -0.00000646 atom 4 type 1 force = -0.00008536 0.00001653 0.00008622 atom 5 type 1 force = -0.00001318 -0.00000418 -0.00004948 atom 6 type 2 force = -0.00001427 -0.00001924 -0.00004769 atom 7 type 2 force = -0.00001990 -0.00004935 -0.00002636 atom 8 type 1 force = 0.00009880 -0.00000855 -0.00005206 atom 9 type 1 force = 0.00002183 0.00002434 -0.00001662 atom 10 type 1 force = -0.00004522 0.00001984 0.00000799 atom 11 type 1 force = 0.00006832 -0.00002229 0.00000559 atom 12 type 1 force = -0.00008042 -0.00002351 0.00003453 atom 13 type 1 force = -0.00004809 0.00001801 0.00001108 atom 14 type 1 force = 0.00003728 0.00002479 0.00001496 atom 15 type 1 force = -0.00001276 -0.00000745 0.00003036 atom 16 type 2 force = 0.00004333 -0.00004656 0.00003763 atom 17 type 1 force = 0.00005401 -0.00000535 -0.00002624 atom 18 type 2 force = -0.00001483 -0.00001936 0.00004906 atom 19 type 1 force = -0.00000805 0.00001743 -0.00007046 atom 20 type 3 force = 0.00001092 0.00002614 -0.00000255 atom 21 type 2 force = 0.00001020 -0.00001317 -0.00000517 atom 22 type 2 force = -0.00001891 0.00002820 -0.00000230 Total force = 0.000290 Total SCF correction = 0.000010 number of scf cycles = 16 number of bfgs steps = 3 energy old = -277.7009531498 Ry energy new = -277.7009528085 Ry CASE: energy _new > energy _old new trust radius = 0.0000069894 bohr trust_radius < trust_radius_min resetting bfgs history Message from routine bfgs: history already reset at previous step: stopping new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (angstrom) H 9.297227837 13.950606406 25.215658566 H 13.977987069 13.988874252 25.282395836 N 11.622074212 13.970095500 26.335933259 C 9.249578259 13.955460087 26.308732827 C 13.994360269 13.990684414 26.376442511 H 7.122526145 13.947682697 26.441919933 H 16.116619198 14.011827545 26.570186742 C 8.069397735 13.953910331 26.989827675 C 10.474957269 13.964924130 27.012009382 C 12.749413053 13.980910950 27.044448066 C 15.154502172 14.002955548 27.090896472 C 8.049162030 13.960804272 28.403083888 C 10.454400155 13.970410166 28.450066053 C 12.728893180 13.984192865 28.482526757 C 15.134441161 14.004646542 28.504186442 H 7.086864544 13.960358541 28.923564244 C 9.209209505 13.968150642 29.117818453 H 16.081426996 14.014199714 29.051893024 C 13.954473832 13.995086698 29.185559691 N 11.581754619 13.978704544 29.158615599 H 9.225197437 13.973401460 30.211829264 H 13.907286380 13.996474849 30.278676519 Writing output data file pwscf.save Check: negative starting charge= -0.000483 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000483 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 1184.4 secs per-process dynamical memory: 509.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.14E-13, avg # of iterations = 5.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 1294.5 secs total energy = -277.70095281 Ry Harris-Foulkes estimate = -277.70095281 Ry estimated scf accuracy < 1.9E-10 Ry iteration # 2 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.92E-13, avg # of iterations = 4.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 1360.2 secs total energy = -277.70095281 Ry Harris-Foulkes estimate = -277.70095281 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 3 ecut= 60.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.92E-13, avg # of iterations = 3.0 negative rho (up, down): 4.163E-04 0.000E+00 total cpu time spent up to now is 1417.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (847348 PWs) bands (ev): -24.7148 -22.8663 -21.7063 -20.9519 -19.1245 -18.8556 -18.3257 -16.9782 -16.1401 -15.2721 -14.8163 -14.0431 -13.9299 -12.5260 -12.0319 -11.8769 -11.6485 -11.3471 -10.7519 -10.7373 -10.6748 -9.6751 -9.5536 -9.1785 -9.0683 -8.7757 -8.7107 -8.4552 -7.2525 -7.0050 -6.7805 -5.9649 -5.8119 -3.6143 -1.9445 -1.4697 -1.0972 -0.4863 -0.3823 -0.1861 the Fermi energy is -4.7002 ev ! total energy = -277.70095281 Ry Harris-Foulkes estimate = -277.70095281 Ry estimated scf accuracy < 3.3E-12 Ry total all-electron energy = -1134.034098 Ry The total energy is the sum of the following terms: one-electron contribution = -1388.46566044 Ry hartree contribution = 702.32032628 Ry xc contribution = -65.39858528 Ry ewald contribution = 561.52280770 Ry one-center paw contrib. = -87.67984107 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 3 iterations negative rho (up, down): 4.163E-04 0.000E+00 Forces acting on atoms (Ry/au): atom 1 type 2 force = -0.00001037 0.00002833 -0.00001553 atom 2 type 2 force = 0.00000564 -0.00001319 0.00004397 atom 3 type 3 force = 0.00002183 0.00002848 -0.00000650 atom 4 type 1 force = -0.00008776 0.00001635 0.00008579 atom 5 type 1 force = -0.00001200 -0.00000434 -0.00004808 atom 6 type 2 force = -0.00001471 -0.00001928 -0.00004786 atom 7 type 2 force = -0.00002073 -0.00004939 -0.00002599 atom 8 type 1 force = 0.00009946 -0.00000860 -0.00005344 atom 9 type 1 force = 0.00002293 0.00002422 -0.00001527 atom 10 type 1 force = -0.00004376 0.00001994 0.00000751 atom 11 type 1 force = 0.00006663 -0.00002247 0.00000415 atom 12 type 1 force = -0.00008025 -0.00002351 0.00003537 atom 13 type 1 force = -0.00004961 0.00001799 0.00001260 atom 14 type 1 force = 0.00003721 0.00002513 0.00001457 atom 15 type 1 force = -0.00001201 -0.00000761 0.00002808 atom 16 type 2 force = 0.00004352 -0.00004659 0.00003766 atom 17 type 1 force = 0.00005611 -0.00000541 -0.00002638 atom 18 type 2 force = -0.00001436 -0.00001940 0.00004915 atom 19 type 1 force = -0.00000922 0.00001795 -0.00007043 atom 20 type 3 force = 0.00000991 0.00002640 -0.00000246 atom 21 type 2 force = 0.00001056 -0.00001322 -0.00000554 atom 22 type 2 force = -0.00001899 0.00002821 -0.00000139 Total force = 0.000291 Total SCF correction = 0.000003 bfgs converged in 17 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-05) End of BFGS Geometry Optimization Final energy = -277.7009528085 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) H 9.297227837 13.950606406 25.215658566 H 13.977987069 13.988874252 25.282395836 N 11.622074212 13.970095500 26.335933259 C 9.249578259 13.955460087 26.308732827 C 13.994360269 13.990684414 26.376442511 H 7.122526145 13.947682697 26.441919933 H 16.116619198 14.011827545 26.570186742 C 8.069397735 13.953910331 26.989827675 C 10.474957269 13.964924130 27.012009382 C 12.749413053 13.980910950 27.044448066 C 15.154502172 14.002955548 27.090896472 C 8.049162030 13.960804272 28.403083888 C 10.454400155 13.970410166 28.450066053 C 12.728893180 13.984192865 28.482526757 C 15.134441161 14.004646542 28.504186442 H 7.086864544 13.960358541 28.923564244 C 9.209209505 13.968150642 29.117818453 H 16.081426996 14.014199714 29.051893024 C 13.954473832 13.995086698 29.185559691 N 11.581754619 13.978704544 29.158615599 H 9.225197437 13.973401460 30.211829264 H 13.907286380 13.996474849 30.278676519 End final coordinates Writing output data file pwscf.save init_run : 106.07s CPU 285.48s WALL ( 1 calls) electrons : 655.72s CPU 982.66s WALL ( 3 calls) update_pot : 38.90s CPU 65.96s WALL ( 2 calls) forces : 58.49s CPU 87.10s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 38.69s CPU 178.81s WALL ( 1 calls) Called by electrons: c_bands : 256.89s CPU 376.66s WALL ( 16 calls) sum_band : 243.16s CPU 357.31s WALL ( 16 calls) v_of_rho : 20.70s CPU 28.79s WALL ( 16 calls) newd : 89.89s CPU 142.80s WALL ( 16 calls) PAW_pot : 0.66s CPU 3.79s WALL ( 18 calls) mix_rho : 24.11s CPU 31.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 3.33s CPU 3.96s WALL ( 34 calls) regterg : 250.03s CPU 367.76s WALL ( 16 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls) addusdens : 145.41s CPU 223.36s WALL ( 16 calls) Called by *egterg: h_psi : 221.06s CPU 317.36s WALL ( 67 calls) s_psi : 4.44s CPU 5.01s WALL ( 67 calls) g_psi : 0.55s CPU 0.67s WALL ( 51 calls) rdiaghg : 0.27s CPU 0.80s WALL ( 61 calls) Called by h_psi: add_vuspsi : 4.82s CPU 5.51s WALL ( 67 calls) General routines calbec : 5.86s CPU 10.70s WALL ( 97 calls) fft : 134.69s CPU 213.62s WALL ( 157 calls) ffts : 5.78s CPU 8.98s WALL ( 32 calls) fftw : 180.41s CPU 282.25s WALL ( 2104 calls) interpolate : 33.40s CPU 46.38s WALL ( 32 calls) davcio : 0.00s CPU 0.13s WALL ( 4 calls) Parallel routines fft_scatter : 143.86s CPU 298.75s WALL ( 2293 calls) PWSCF : 14m48.14s CPU 24m50.28s WALL This run was terminated on: 17:31:41 15May2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=