Program PWSCF v.6.1 (svn rev. 13369) starts on 3Nov2017 at 0: 7:44 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) Any further DFT definition will be discarded Please, verify this is what you really want 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: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2557 1278 320 275175 97304 12188 Max 2558 1279 321 275180 97307 12193 Sum 20461 10229 2561 2201421 778439 97521 bravais-lattice index = 0 lattice parameter (alat) = 28.3459 a.u. unit-cell volume = 22775.6292 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 33.00 number of Kohn-Sham states= 21 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 local-TF mixing Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) nstep = 1000 celldm(1)= 28.345892 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.revpbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: daf692bedda74dcd0d164d2d8be04b81 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 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.revpbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 9abd23cb9dcd67ac4e095ef2b9ec8fca Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 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 Li read from file: ./Li.revpbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: dbc13dab8f3f059ee74f3d2524fc79b8 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Using radial grid of 1017 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 7e87f09c33be2b8215bcccb0ed2e7c47 atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) H 1.00 1.00794 H( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0950133 0.0010413 ) 2 C tau( 2) = ( -0.0810447 0.0459700 -0.0109693 ) 3 C tau( 3) = ( -0.0810447 -0.0459700 -0.0109693 ) 4 C tau( 4) = ( 0.0000000 -0.0950133 0.0010413 ) 5 C tau( 5) = ( 0.0810447 -0.0459700 -0.0109693 ) 6 C tau( 6) = ( 0.0810447 0.0459700 -0.0109693 ) 7 H tau( 7) = ( 0.0000000 0.1667147 -0.0026507 ) 8 H tau( 8) = ( -0.1436280 0.0813573 -0.0164387 ) 9 H tau( 9) = ( -0.1436280 -0.0813573 -0.0164387 ) 10 H tau( 10) = ( 0.0000000 -0.1667147 -0.0026507 ) 11 H tau( 11) = ( 0.1436280 -0.0813573 -0.0164387 ) 12 H tau( 12) = ( 0.1436280 0.0813573 -0.0164387 ) 13 Li tau( 13) = ( 0.0000000 0.0000000 0.1079620 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0950133 0.0010413 ) 2 C tau( 2) = ( -0.0810447 0.0459700 -0.0109693 ) 3 C tau( 3) = ( -0.0810447 -0.0459700 -0.0109693 ) 4 C tau( 4) = ( 0.0000000 -0.0950133 0.0010413 ) 5 C tau( 5) = ( 0.0810447 -0.0459700 -0.0109693 ) 6 C tau( 6) = ( 0.0810447 0.0459700 -0.0109693 ) 7 H tau( 7) = ( 0.0000000 0.1667147 -0.0026507 ) 8 H tau( 8) = ( -0.1436280 0.0813573 -0.0164387 ) 9 H tau( 9) = ( -0.1436280 -0.0813573 -0.0164387 ) 10 H tau( 10) = ( 0.0000000 -0.1667147 -0.0026507 ) 11 H tau( 11) = ( 0.1436280 -0.0813573 -0.0164387 ) 12 H tau( 12) = ( 0.1436280 0.0813573 -0.0164387 ) 13 Li tau( 13) = ( 0.0000000 0.0000000 0.1079620 ) number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 2201421 G-vectors FFT dimensions: ( 162, 162, 162) Smooth grid: 778439 G-vectors FFT dimensions: ( 120, 120, 120) Estimated max dynamical RAM per process > 286.64MB Estimated total allocated dynamical RAM > 2293.12MB Initial potential from superposition of free atoms Check: negative starting charge= -0.000640 starting charge 32.99475, renormalised to 33.00000 negative rho (up, down): 6.398E-04 0.000E+00 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Carrying out vdW-DF run using the following parameters: Nqs = 20 Npoints = 1024 r_max = 100.000 q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263 0.23128650 0.31572767 0.41458969 0.53033537 0.66584808 0.82450364 1.01025438 1.22772762 1.48234092 1.78043706 2.12944203 2.53805004 3.01644009 3.57652955 4.23227104 5.00000000 ----------------------------------------------- Non-local corr. energy = 0.55049213 Ry ----------------------------------------------- Starting wfc are 35 randomized atomic wfcs total cpu time spent up to now is 21.7 secs per-process dynamical memory: 159.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 4.578E-06 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.56067049 Ry ----------------------------------------------- total cpu time spent up to now is 73.8 secs total energy = -97.62936593 Ry Harris-Foulkes estimate = -98.03248337 Ry estimated scf accuracy < 1.96751159 Ry iteration # 2 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 5.96E-03, avg # of iterations = 3.0 negative rho (up, down): 3.322E-07 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58509818 Ry ----------------------------------------------- total cpu time spent up to now is 139.1 secs total energy = -97.14350119 Ry Harris-Foulkes estimate = -97.67194542 Ry estimated scf accuracy < 1.04162249 Ry iteration # 3 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 3.16E-03, avg # of iterations = 3.7 negative rho (up, down): 5.108E-07 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.57453950 Ry ----------------------------------------------- total cpu time spent up to now is 183.3 secs total energy = -97.32025066 Ry Harris-Foulkes estimate = -97.34787282 Ry estimated scf accuracy < 0.15296329 Ry iteration # 4 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.64E-04, avg # of iterations = 4.2 negative rho (up, down): 2.231E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58286960 Ry ----------------------------------------------- total cpu time spent up to now is 243.7 secs total energy = -97.29030246 Ry Harris-Foulkes estimate = -97.36180311 Ry estimated scf accuracy < 0.19600356 Ry iteration # 5 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.64E-04, avg # of iterations = 3.3 negative rho (up, down): 1.827E-04 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58118713 Ry ----------------------------------------------- total cpu time spent up to now is 296.7 secs total energy = -97.30141582 Ry Harris-Foulkes estimate = -97.30293042 Ry estimated scf accuracy < 0.05902471 Ry iteration # 6 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.79E-04, avg # of iterations = 3.0 negative rho (up, down): 1.581E-01 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58515020 Ry ----------------------------------------------- total cpu time spent up to now is 354.8 secs total energy = -97.27604950 Ry Harris-Foulkes estimate = -97.30279176 Ry estimated scf accuracy < 0.04741249 Ry iteration # 7 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.44E-04, avg # of iterations = 4.4 negative rho (up, down): 1.395E-01 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58521629 Ry ----------------------------------------------- total cpu time spent up to now is 405.0 secs total energy = -97.31514535 Ry Harris-Foulkes estimate = -97.31828588 Ry estimated scf accuracy < 0.13864357 Ry iteration # 8 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.44E-04, avg # of iterations = 3.0 negative rho (up, down): 1.395E-02 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58458073 Ry ----------------------------------------------- total cpu time spent up to now is 494.2 secs total energy = -97.28039783 Ry Harris-Foulkes estimate = -97.31547895 Ry estimated scf accuracy < 0.13143515 Ry iteration # 9 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.44E-04, avg # of iterations = 3.3 negative rho (up, down): 4.171E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58362246 Ry ----------------------------------------------- total cpu time spent up to now is 554.7 secs total energy = -97.29205355 Ry Harris-Foulkes estimate = -97.29335963 Ry estimated scf accuracy < 0.00727542 Ry iteration # 10 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.20E-05, avg # of iterations = 4.8 negative rho (up, down): 1.846E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58299998 Ry ----------------------------------------------- total cpu time spent up to now is 618.7 secs total energy = -97.30111509 Ry Harris-Foulkes estimate = -97.29973362 Ry estimated scf accuracy < 0.02983627 Ry iteration # 11 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.20E-05, avg # of iterations = 3.0 negative rho (up, down): 1.791E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58354243 Ry ----------------------------------------------- total cpu time spent up to now is 696.0 secs total energy = -97.29691572 Ry Harris-Foulkes estimate = -97.30125595 Ry estimated scf accuracy < 0.03418925 Ry iteration # 12 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.20E-05, avg # of iterations = 3.5 negative rho (up, down): 1.925E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58371060 Ry ----------------------------------------------- total cpu time spent up to now is 765.4 secs total energy = -97.29689636 Ry Harris-Foulkes estimate = -97.29788404 Ry estimated scf accuracy < 0.01415715 Ry iteration # 13 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.20E-05, avg # of iterations = 3.0 negative rho (up, down): 2.243E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58386914 Ry ----------------------------------------------- total cpu time spent up to now is 827.3 secs total energy = -97.29668648 Ry Harris-Foulkes estimate = -97.29707175 Ry estimated scf accuracy < 0.00879015 Ry iteration # 14 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.20E-05, avg # of iterations = 3.0 negative rho (up, down): 1.010E-02 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58416888 Ry ----------------------------------------------- total cpu time spent up to now is 881.4 secs total energy = -97.29484773 Ry Harris-Foulkes estimate = -97.29677306 Ry estimated scf accuracy < 0.00570533 Ry iteration # 15 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.73E-05, avg # of iterations = 3.6 negative rho (up, down): 5.204E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58394617 Ry ----------------------------------------------- total cpu time spent up to now is 934.4 secs total energy = -97.29587736 Ry Harris-Foulkes estimate = -97.29611212 Ry estimated scf accuracy < 0.00070697 Ry iteration # 16 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.14E-06, avg # of iterations = 3.8 negative rho (up, down): 3.907E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58392634 Ry ----------------------------------------------- total cpu time spent up to now is 993.1 secs total energy = -97.29613872 Ry Harris-Foulkes estimate = -97.29610475 Ry estimated scf accuracy < 0.00030996 Ry iteration # 17 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 9.39E-07, avg # of iterations = 3.0 negative rho (up, down): 6.576E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58397753 Ry ----------------------------------------------- total cpu time spent up to now is 1062.5 secs total energy = -97.29615994 Ry Harris-Foulkes estimate = -97.29614919 Ry estimated scf accuracy < 0.00056576 Ry iteration # 18 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 9.39E-07, avg # of iterations = 3.2 negative rho (up, down): 3.146E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58401629 Ry ----------------------------------------------- total cpu time spent up to now is 1114.2 secs total energy = -97.29628092 Ry Harris-Foulkes estimate = -97.29619457 Ry estimated scf accuracy < 0.00007465 Ry iteration # 19 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.26E-07, avg # of iterations = 4.0 negative rho (up, down): 1.760E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58399731 Ry ----------------------------------------------- total cpu time spent up to now is 1170.5 secs total energy = -97.29631775 Ry Harris-Foulkes estimate = -97.29629624 Ry estimated scf accuracy < 0.00005364 Ry iteration # 20 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.63E-07, avg # of iterations = 3.3 negative rho (up, down): 1.818E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58398182 Ry ----------------------------------------------- total cpu time spent up to now is 1229.0 secs total energy = -97.29632275 Ry Harris-Foulkes estimate = -97.29632360 Ry estimated scf accuracy < 0.00000772 Ry iteration # 21 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.34E-08, avg # of iterations = 3.6 negative rho (up, down): 1.671E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58396982 Ry ----------------------------------------------- total cpu time spent up to now is 1287.6 secs total energy = -97.29632602 Ry Harris-Foulkes estimate = -97.29632411 Ry estimated scf accuracy < 0.00000399 Ry iteration # 22 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.21E-08, avg # of iterations = 3.1 negative rho (up, down): 1.802E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58398126 Ry ----------------------------------------------- total cpu time spent up to now is 1358.7 secs total energy = -97.29632302 Ry Harris-Foulkes estimate = -97.29632630 Ry estimated scf accuracy < 0.00000161 Ry iteration # 23 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.89E-09, avg # of iterations = 3.1 negative rho (up, down): 1.722E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58397419 Ry ----------------------------------------------- total cpu time spent up to now is 1412.3 secs total energy = -97.29632398 Ry Harris-Foulkes estimate = -97.29632319 Ry estimated scf accuracy < 0.00000040 Ry iteration # 24 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.21E-09, avg # of iterations = 4.0 negative rho (up, down): 1.658E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58397041 Ry ----------------------------------------------- total cpu time spent up to now is 1507.1 secs total energy = -97.29632466 Ry Harris-Foulkes estimate = -97.29632420 Ry estimated scf accuracy < 0.00000015 Ry iteration # 25 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.39E-10, avg # of iterations = 3.2 negative rho (up, down): 1.616E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58396973 Ry ----------------------------------------------- total cpu time spent up to now is 1573.7 secs total energy = -97.29632465 Ry Harris-Foulkes estimate = -97.29632468 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.10E-10, avg # of iterations = 4.0 negative rho (up, down): 1.612E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58396923 Ry ----------------------------------------------- total cpu time spent up to now is 1635.0 secs total energy = -97.29632457 Ry Harris-Foulkes estimate = -97.29632467 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 3.14E-11, avg # of iterations = 3.9 negative rho (up, down): 1.560E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58397031 Ry ----------------------------------------------- total cpu time spent up to now is 1660.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 97521 PWs) bands (ev): -51.2355 -21.2034 -18.5749 -18.2381 -14.8651 -14.5985 -12.8480 -11.2976 -10.6532 -10.4092 -10.1864 -9.1610 -8.4422 -8.0916 -6.6148 -6.4739 -1.9221 -1.4468 -1.1886 -0.7409 -0.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5000 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is -1.9221 ev ! total energy = -97.29632507 Ry Harris-Foulkes estimate = -97.29632458 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -401.52253150 Ry hartree contribution = 202.85997655 Ry xc contribution = -36.71937225 Ry ewald contribution = 138.08842275 Ry smearing contrib. (-TS) = -0.00282062 Ry convergence has been achieved in 27 iterations negative rho (up, down): 1.560E-03 0.000E+00 ----------------------------------------------- Non-local corr. energy = 0.58397031 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00505376 -0.00821938 atom 2 type 1 force = -0.00721479 0.01190083 -0.00056819 atom 3 type 1 force = -0.00721479 -0.01190083 -0.00056819 atom 4 type 1 force = 0.00000000 -0.00505376 -0.00821938 atom 5 type 1 force = 0.00721479 -0.01190083 -0.00056819 atom 6 type 1 force = 0.00721479 0.01190083 -0.00056819 atom 7 type 2 force = 0.00000000 0.01139110 0.00209762 atom 8 type 2 force = -0.00860559 0.00620481 -0.00018639 atom 9 type 2 force = -0.00860559 -0.00620481 -0.00018639 atom 10 type 2 force = 0.00000000 -0.01139110 0.00209762 atom 11 type 2 force = 0.00860559 -0.00620481 -0.00018639 atom 12 type 2 force = 0.00860559 0.00620481 -0.00018639 atom 13 type 3 force = 0.00000000 0.00000000 0.01526185 The non-local contrib. to forces atom 1 type 1 force = -0.00000000 -0.07494394 -0.00959438 atom 2 type 1 force = 0.00589313 0.02107105 0.06738789 atom 3 type 1 force = 0.00589313 -0.02107105 0.06738789 atom 4 type 1 force = 0.00000000 0.07494394 -0.00959438 atom 5 type 1 force = -0.00589313 -0.02107105 0.06738789 atom 6 type 1 force = -0.00589313 0.02107105 0.06738789 atom 7 type 2 force = 0.00000000 -0.08360377 0.00388465 atom 8 type 2 force = 0.07219397 -0.04071300 0.00682957 atom 9 type 2 force = 0.07219397 0.04071300 0.00682957 atom 10 type 2 force = 0.00000000 0.08360377 0.00388465 atom 11 type 2 force = -0.07219397 0.04071300 0.00682957 atom 12 type 2 force = -0.07219397 -0.04071300 0.00682957 atom 13 type 3 force = 0.00000000 0.00000000 0.07412845 The ionic contribution to forces atom 1 type 1 force = 0.00000000 7.61348919 0.47545865 atom 2 type 1 force = -6.32158690 4.00098666 -1.53313694 atom 3 type 1 force = -6.32158690 -4.00098666 -1.53313694 atom 4 type 1 force = 0.00000000 -7.61348919 0.47545865 atom 5 type 1 force = 6.32158690 -4.00098666 -1.53313694 atom 6 type 1 force = 6.32158690 4.00098666 -1.53313694 atom 7 type 2 force = 0.00000000 3.46772026 -0.11761958 atom 8 type 2 force = -2.99671834 1.71866041 -0.35155025 atom 9 type 2 force = -2.99671834 -1.71866041 -0.35155025 atom 10 type 2 force = 0.00000000 -3.46772026 -0.11761958 atom 11 type 2 force = 2.99671834 -1.71866041 -0.35155025 atom 12 type 2 force = 2.99671834 1.71866041 -0.35155025 atom 13 type 3 force = 0.00000000 0.00000000 6.82307061 The local contribution to forces atom 1 type 1 force = 0.00000000 -7.53423763 -0.47385477 atom 2 type 1 force = 6.30819463 -4.00870054 1.46615307 atom 3 type 1 force = 6.30819463 4.00870054 1.46615307 atom 4 type 1 force = -0.00000000 7.53423763 -0.47385477 atom 5 type 1 force = -6.30819463 4.00870054 1.46615307 atom 6 type 1 force = -6.30819463 -4.00870054 1.46615307 atom 7 type 2 force = 0.00000000 -3.37272877 0.11577184 atom 8 type 2 force = 2.91592181 -1.67174514 0.34447457 atom 9 type 2 force = 2.91592181 1.67174514 0.34447457 atom 10 type 2 force = -0.00000000 3.37272877 0.11577184 atom 11 type 2 force = -2.91592181 1.67174514 0.34447457 atom 12 type 2 force = -2.91592181 -1.67174514 0.34447457 atom 13 type 3 force = 0.00000000 0.00000000 -6.88200790 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00073206 -0.00028803 atom 2 type 1 force = 0.00029639 -0.00146746 -0.00102689 atom 3 type 1 force = 0.00029639 0.00146746 -0.00102689 atom 4 type 1 force = -0.00000000 -0.00073206 -0.00028803 atom 5 type 1 force = -0.00029639 0.00146746 -0.00102689 atom 6 type 1 force = -0.00029639 -0.00146746 -0.00102689 atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = 0.00000000 0.00000000 0.00000000 atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 atom 12 type 2 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = 0.00000000 0.00000000 0.00000000 atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 atom 12 type 2 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000000 0.00001409 -0.00000169 atom 2 type 1 force = -0.00001205 0.00001112 -0.00000617 atom 3 type 1 force = -0.00001206 -0.00001112 -0.00000617 atom 4 type 1 force = -0.00000000 -0.00001409 -0.00000169 atom 5 type 1 force = 0.00001205 -0.00001112 -0.00000617 atom 6 type 1 force = 0.00001205 0.00001112 -0.00000617 atom 7 type 2 force = -0.00000000 0.00000339 -0.00000014 atom 8 type 2 force = -0.00000302 0.00000255 -0.00000112 atom 9 type 2 force = -0.00000302 -0.00000255 -0.00000112 atom 10 type 2 force = -0.00000000 -0.00000339 -0.00000014 atom 11 type 2 force = 0.00000302 -0.00000255 -0.00000112 atom 12 type 2 force = 0.00000302 0.00000255 -0.00000112 atom 13 type 3 force = -0.00000000 0.00000000 0.00000984 Total force = 0.043747 Total SCF correction = 0.000043