Program PWSCF v.4.3.2 starts on 14Feb2013 at 17: 9:21 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 24 processors R & G space division: proc/pool = 24 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 file Pd.pbe-n-kjpaw_psl.0.2.2.upf: wavefunction(s) 5S 4D renormalized gamma-point specific algorithms are used 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 2652 1060 264 503502 127308 15928 Max 2656 1062 266 503514 127426 15934 Sum 63697 25477 6369 12084189 3056521 382323 Tot 31849 12739 3185 bravais-lattice index = 0 lattice parameter (alat) = 40.0000 a.u. unit-cell volume = 64000.0000 (a.u.)^3 number of atoms/cell = 38 number of atomic types = 1 number of electrons = 380.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 500 celldm(1)= 40.000000 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 Pd read from file: ./Pd.pbe-n-kjpaw_psl.0.2.2.upf MD5 check sum: Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1235 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pd 10.00 106.42000 Pd( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Pd tau( 1) = ( -0.0783111 0.0408110 0.1733563 ) 2 Pd tau( 2) = ( 0.0436594 0.0448877 0.1444517 ) 3 Pd tau( 3) = ( 0.1625269 0.0453829 0.1044822 ) 4 Pd tau( 4) = ( -0.0078894 -0.0619210 0.1852185 ) 5 Pd tau( 5) = ( 0.1126780 -0.0596404 0.1507306 ) 6 Pd tau( 6) = ( -0.1160508 0.0843819 0.0619710 ) 7 Pd tau( 7) = ( 0.0919348 0.1483694 0.0925906 ) 8 Pd tau( 8) = ( 0.0304237 -0.1293275 0.0866482 ) 9 Pd tau( 9) = ( -0.1614515 -0.0239455 0.1059135 ) 10 Pd tau( 10) = ( -0.0283341 0.1460829 0.1269854 ) 11 Pd tau( 11) = ( -0.0419172 -0.0220335 0.0727882 ) 12 Pd tau( 12) = ( 0.1498050 -0.1221313 0.0489010 ) 13 Pd tau( 13) = ( -0.0910352 -0.1266766 0.1177892 ) 14 Pd tau( 14) = ( 0.0807036 -0.0197127 0.0377203 ) 15 Pd tau( 15) = ( 0.0089144 0.0850287 0.0256260 ) 16 Pd tau( 16) = ( -0.0538086 -0.1893284 0.0157100 ) 17 Pd tau( 17) = ( 0.1996647 -0.0171098 0.0026575 ) 18 Pd tau( 18) = ( -0.1292775 -0.0898384 0.0041713 ) 19 Pd tau( 19) = ( -0.0616108 0.1863342 0.0132909 ) 20 Pd tau( 20) = ( 0.0664609 -0.1870528 -0.0186978 ) 21 Pd tau( 21) = ( 0.1341399 0.0891254 -0.0095725 ) 22 Pd tau( 22) = ( -0.1948015 0.0163932 -0.0080648 ) 23 Pd tau( 23) = ( -0.0040539 -0.0857442 -0.0310305 ) 24 Pd tau( 24) = ( 0.0586585 0.1886147 -0.0211052 ) 25 Pd tau( 25) = ( -0.0758391 0.0189972 -0.0431272 ) 26 Pd tau( 26) = ( 0.1209133 -0.0850971 -0.0673767 ) 27 Pd tau( 27) = ( -0.1449453 0.1214085 -0.0543157 ) 28 Pd tau( 28) = ( 0.0467791 0.0213216 -0.0781919 ) 29 Pd tau( 29) = ( 0.1663109 0.0232387 -0.1113165 ) 30 Pd tau( 30) = ( -0.0870684 -0.1490901 -0.0979908 ) 31 Pd tau( 31) = ( -0.0255665 0.1286143 -0.0920570 ) 32 Pd tau( 32) = ( 0.0332007 -0.1468010 -0.1323911 ) 33 Pd tau( 33) = ( -0.1078056 0.0589153 -0.1561448 ) 34 Pd tau( 34) = ( 0.0958930 0.1259721 -0.1231842 ) 35 Pd tau( 35) = ( -0.1576550 -0.0461035 -0.1098892 ) 36 Pd tau( 36) = ( -0.0387871 -0.0456085 -0.1498575 ) 37 Pd tau( 37) = ( 0.0831819 -0.0415252 -0.1787590 ) 38 Pd tau( 38) = ( 0.0127617 0.0612063 -0.1906231 ) number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 6042095 G-vectors FFT dimensions: ( 288, 288, 288) Smooth grid: 1528261 G-vectors FFT dimensions: ( 192, 192, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 27.71 Mb ( 7966, 228) NL pseudopotentials 83.14 Mb ( 7966, 684) Each V/rho on FFT grid 15.19 Mb ( 995328) Each G-vector array 1.92 Mb ( 251757) G-vector shells 0.12 Mb ( 16170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 55.43 Mb ( 7966, 912) Each subspace H/S matrix 6.35 Mb ( 912, 912) Each matrix 1.19 Mb ( 684, 228) Arrays for rho mixing 121.50 Mb ( 995328, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000456 starting charge 379.98014, renormalised to 380.00000 negative rho (up, down): 0.456E-03 0.000E+00 Starting wfc are 342 atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 83.2 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.80E-04, avg # of iterations = 3.0 negative rho (up, down): 0.153E-03 0.000E+00 total cpu time spent up to now is 261.6 secs total energy = -12579.04019520 Ry Harris-Foulkes estimate = -12581.14398771 Ry estimated scf accuracy < 3.73870569 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.84E-04, avg # of iterations = 3.0 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 386.4 secs total energy = -12579.32309645 Ry Harris-Foulkes estimate = -12580.24839080 Ry estimated scf accuracy < 1.87480247 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 5.0 negative rho (up, down): 0.514E-03 0.000E+00 total cpu time spent up to now is 511.5 secs total energy = -12577.56392668 Ry Harris-Foulkes estimate = -12581.98089577 Ry estimated scf accuracy < 55.74108109 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 3.0 negative rho (up, down): 0.410E-03 0.000E+00 total cpu time spent up to now is 634.5 secs total energy = -12579.97510446 Ry Harris-Foulkes estimate = -12580.06680939 Ry estimated scf accuracy < 0.49746790 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 negative rho (up, down): 0.345E-03 0.000E+00 total cpu time spent up to now is 750.2 secs total energy = -12579.99735680 Ry Harris-Foulkes estimate = -12580.04613208 Ry estimated scf accuracy < 0.34486270 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.08E-05, avg # of iterations = 1.0 negative rho (up, down): 0.786E-04 0.000E+00 total cpu time spent up to now is 865.0 secs total energy = -12580.01934764 Ry Harris-Foulkes estimate = -12580.02818656 Ry estimated scf accuracy < 0.05792577 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.52E-05, avg # of iterations = 20.0 negative rho (up, down): 0.627E-04 0.000E+00 total cpu time spent up to now is 989.1 secs total energy = -12580.00694656 Ry Harris-Foulkes estimate = -12580.04184124 Ry estimated scf accuracy < 0.68984564 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 4.0 negative rho (up, down): 0.602E-04 0.000E+00 total cpu time spent up to now is 1105.1 secs total energy = -12580.02268331 Ry Harris-Foulkes estimate = -12580.02665627 Ry estimated scf accuracy < 0.05125055 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.0 negative rho (up, down): 0.395E-04 0.000E+00 total cpu time spent up to now is 1220.1 secs total energy = -12580.02447524 Ry Harris-Foulkes estimate = -12580.02536117 Ry estimated scf accuracy < 0.00571994 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.51E-06, avg # of iterations = 20.0 negative rho (up, down): 0.346E-04 0.000E+00 total cpu time spent up to now is 1346.2 secs total energy = -12580.02285506 Ry Harris-Foulkes estimate = -12580.02702346 Ry estimated scf accuracy < 0.08674221 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 4.0 negative rho (up, down): 0.326E-04 0.000E+00 total cpu time spent up to now is 1462.2 secs total energy = -12580.02459701 Ry Harris-Foulkes estimate = -12580.02524885 Ry estimated scf accuracy < 0.00526368 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 1.0 negative rho (up, down): 0.334E-04 0.000E+00 total cpu time spent up to now is 1577.3 secs total energy = -12580.02485731 Ry Harris-Foulkes estimate = -12580.02518667 Ry estimated scf accuracy < 0.00301998 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 1.0 negative rho (up, down): 0.324E-04 0.000E+00 total cpu time spent up to now is 1692.3 secs total energy = -12580.02483916 Ry Harris-Foulkes estimate = -12580.02522015 Ry estimated scf accuracy < 0.00434980 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 1.0 negative rho (up, down): 0.327E-04 0.000E+00 total cpu time spent up to now is 1807.0 secs total energy = -12580.02490517 Ry Harris-Foulkes estimate = -12580.02517478 Ry estimated scf accuracy < 0.00480578 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 1.0 negative rho (up, down): 0.318E-04 0.000E+00 total cpu time spent up to now is 1921.7 secs total energy = -12580.02501648 Ry Harris-Foulkes estimate = -12580.02508125 Ry estimated scf accuracy < 0.00041434 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 2036.5 secs total energy = -12580.02503064 Ry Harris-Foulkes estimate = -12580.02506355 Ry estimated scf accuracy < 0.00017367 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 2.0 negative rho (up, down): 0.316E-04 0.000E+00 total cpu time spent up to now is 2152.2 secs total energy = -12580.02498276 Ry Harris-Foulkes estimate = -12580.02511652 Ry estimated scf accuracy < 0.00212809 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 1.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 2267.1 secs total energy = -12580.02503513 Ry Harris-Foulkes estimate = -12580.02507083 Ry estimated scf accuracy < 0.00054641 Ry iteration # 19 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 1.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 2382.2 secs total energy = -12580.02504824 Ry Harris-Foulkes estimate = -12580.02506014 Ry estimated scf accuracy < 0.00012939 Ry iteration # 20 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 1.0 negative rho (up, down): 0.317E-04 0.000E+00 total cpu time spent up to now is 2497.2 secs total energy = -12580.02505069 Ry Harris-Foulkes estimate = -12580.02505797 Ry estimated scf accuracy < 0.00010000 Ry iteration # 21 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 1.0 negative rho (up, down): 0.318E-04 0.000E+00 total cpu time spent up to now is 2612.2 secs total energy = -12580.02505426 Ry Harris-Foulkes estimate = -12580.02505617 Ry estimated scf accuracy < 0.00003134 Ry iteration # 22 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.25E-09, avg # of iterations = 1.0 negative rho (up, down): 0.318E-04 0.000E+00 total cpu time spent up to now is 2727.2 secs total energy = -12580.02505447 Ry Harris-Foulkes estimate = -12580.02505632 Ry estimated scf accuracy < 0.00001359 Ry iteration # 23 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 1.0 negative rho (up, down): 0.320E-04 0.000E+00 total cpu time spent up to now is 2839.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.6527 -8.6825 -8.6491 -8.6490 -8.6489 -8.5450 -8.5449 -8.4255 -8.3761 -8.3761 -8.3761 -8.2287 -8.2286 -8.2284 -8.0021 -8.0020 -8.0019 -8.0010 -8.0009 -8.0008 -7.8107 -7.8106 -7.7347 -7.7346 -7.6673 -7.6672 -7.6671 -7.6317 -7.6316 -7.6314 -7.6143 -7.6142 -7.6141 -7.5853 -7.5455 -7.5455 -7.5454 -7.4491 -7.3500 -7.3499 -7.3204 -7.3204 -7.3203 -7.1616 -7.1616 -7.1616 -7.0691 -6.9941 -6.9939 -6.9938 -6.8069 -6.6979 -6.6978 -6.6977 -6.6192 -6.6192 -6.6191 -6.6040 -6.6039 -6.6014 -6.6013 -6.6012 -6.5996 -6.5995 -6.5995 -6.5606 -6.5606 -6.4910 -6.4070 -6.4070 -6.4069 -6.3399 -6.3398 -6.3398 -6.2624 -6.2624 -6.2623 -6.1906 -6.1905 -6.1905 -6.1864 -6.1863 -6.0480 -6.0479 -5.9239 -5.9239 -5.9238 -5.8922 -5.8613 -5.8612 -5.8611 -5.8610 -5.8609 -5.8608 -5.7579 -5.7578 -5.7577 -5.6798 -5.6797 -5.6797 -5.6453 -5.6453 -5.5975 -5.5854 -5.5852 -5.5851 -5.5328 -5.5327 -5.5325 -5.5177 -5.5176 -5.5176 -5.4812 -5.4812 -5.4724 -5.4724 -5.4723 -5.2682 -5.2681 -5.2680 -4.9652 -4.9651 -4.9650 -4.7921 -4.7920 -4.7919 -4.7802 -4.7802 -4.7375 -4.7374 -4.6970 -4.6970 -4.6969 -4.6670 -4.6668 -4.6667 -4.5603 -4.5603 -4.5593 -4.5593 -4.5592 -4.5348 -4.4658 -4.4657 -4.4656 -4.4356 -4.4355 -4.4355 -4.3789 -4.3788 -4.3786 -4.3479 -4.3478 -4.2902 -4.2902 -4.2901 -4.1896 -4.1895 -4.1894 -4.1816 -4.1285 -4.1284 -4.1081 -4.1080 -4.1079 -4.1013 -4.1012 -4.1010 -4.0554 -4.0553 -4.0552 -4.0459 -4.0458 -4.0090 -4.0090 -4.0089 -3.9691 -3.9691 -3.9676 -3.9590 -3.9590 -3.9590 -3.9508 -3.8831 -3.8831 -3.8830 -3.7788 -3.7788 -3.7788 -3.6915 -3.6914 -3.6914 -3.6714 -3.6520 -3.5038 -3.5037 -3.4585 -3.4585 -3.4585 -3.3458 -2.9532 -2.9531 -2.9531 -2.6367 -2.6347 -2.6347 -2.6346 -1.7884 -1.7883 -1.7882 -1.3722 -1.0791 -1.0790 -1.0657 -1.0656 -1.0654 -0.9967 -0.9966 -0.9965 -0.5408 -0.3488 -0.3461 -0.3441 -0.2191 -0.2142 0.4631 0.4633 0.4648 the Fermi energy is -3.5082 ev ! total energy = -12580.02505092 Ry Harris-Foulkes estimate = -12580.02505583 Ry estimated scf accuracy < 0.00000525 Ry total all-electron energy = -383496.096217 Ry The total energy is the sum of the following terms: one-electron contribution = -17382.66618824 Ry hartree contribution = 9009.97099839 Ry xc contribution = -1231.72231163 Ry ewald contribution = 6781.71468909 Ry one-center paw contrib. = -9756.27949117 Ry smearing contrib. (-TS) = -1.04274736 Ry convergence has been achieved in 23 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.320E-04 0.000E+00 atom 1 type 1 force = -0.01684571 0.01180884 0.03797382 atom 2 type 1 force = 0.00517473 0.00620689 0.01912646 atom 3 type 1 force = 0.03394806 0.01264711 0.02325036 atom 4 type 1 force = 0.00028247 -0.01347066 0.04100408 atom 5 type 1 force = 0.02162326 -0.01311107 0.03479794 atom 6 type 1 force = -0.01545772 0.01134363 0.00860068 atom 7 type 1 force = 0.02133961 0.03067074 0.02140606 atom 8 type 1 force = 0.00359950 -0.01692889 0.01151253 atom 9 type 1 force = -0.03722489 -0.00412961 0.02159544 atom 10 type 1 force = -0.00812024 0.03015911 0.02979060 atom 11 type 1 force = 0.01242163 0.00636927 -0.02120427 atom 12 type 1 force = 0.03082854 -0.02843197 0.00942275 atom 13 type 1 force = -0.02001402 -0.02953022 0.02445367 atom 14 type 1 force = -0.02179394 0.00557171 -0.01163577 atom 15 type 1 force = -0.00193081 -0.02387950 -0.00760219 atom 16 type 1 force = -0.01335621 -0.04065391 0.00624313 atom 17 type 1 force = 0.04302069 -0.00274959 -0.00178108 atom 18 type 1 force = -0.01725440 -0.01177298 0.00091825 atom 19 type 1 force = -0.01630847 0.04000909 0.00226780 atom 20 type 1 force = 0.01623460 -0.03994995 -0.00242805 atom 21 type 1 force = 0.01744376 0.01150244 -0.00073347 atom 22 type 1 force = -0.04316770 0.00298186 0.00158662 atom 23 type 1 force = 0.00205619 0.02381020 0.00779047 atom 24 type 1 force = 0.01333171 0.04063984 -0.00611048 atom 25 type 1 force = 0.02200316 -0.00532465 0.01165411 atom 26 type 1 force = 0.01560198 -0.01116996 -0.00856569 atom 27 type 1 force = -0.03101627 0.02883391 -0.00968618 atom 28 type 1 force = -0.01211037 -0.00642110 0.02161579 atom 29 type 1 force = 0.03744724 0.00394824 -0.02131391 atom 30 type 1 force = -0.02138404 -0.03094176 -0.02163250 atom 31 type 1 force = -0.00392846 0.01715616 -0.01130158 atom 32 type 1 force = 0.00818181 -0.03029431 -0.02991010 atom 33 type 1 force = -0.02210963 0.01336340 -0.03495918 atom 34 type 1 force = 0.02027802 0.02952882 -0.02422365 atom 35 type 1 force = -0.03413670 -0.01271757 -0.02355386 atom 36 type 1 force = -0.00531724 -0.00646098 -0.01926317 atom 37 type 1 force = 0.01713146 -0.01211237 -0.03792092 atom 38 type 1 force = -0.00047163 0.01349979 -0.04118451 Total force = 0.228513 Total SCF correction = 0.008118 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -12580.0250509234 Ry new trust radius = 0.0434690715 bohr new conv_thr = 0.0000100000 Ry ATOMIC_POSITIONS (angstrom) Pd -1.666532648 0.870099346 3.689543080 Pd 0.926880511 0.953426653 3.067744097 Pd 3.458185740 0.967315664 2.223887429 Pd -0.166846891 -1.317816558 3.942234424 Pd 2.396507859 -1.269352238 3.208942599 Pd -2.464637004 1.792122592 1.316296316 Pd 1.957283517 3.156778159 1.971200320 Pd 0.645885642 -2.746445902 1.840182588 Pd -3.437156082 -0.509042635 2.253308402 Pd -0.604048194 3.108108343 2.703676309 Pd -0.880692347 -0.463014629 1.529494085 Pd 3.187249970 -2.600208680 1.040077535 Pd -1.937541015 -2.697001789 2.506194123 Pd 1.696726324 -0.414312177 0.792271655 Pd 0.187669979 1.787172854 0.538405954 Pd -1.146039881 -4.029043424 0.335839313 Pd 4.249086360 -0.363620360 0.055309192 Pd -2.745559948 -1.907847733 0.088779587 Pd -1.312752211 3.965324409 0.282529900 Pd 1.415374369 -3.980503144 -0.397062291 Pd 2.848582631 1.892611779 -0.203009925 Pd -4.146223985 0.348573570 -0.169867766 Pd -0.084721802 -1.802355597 -0.652702561 Pd 1.248683538 4.013929556 -0.449969309 Pd -1.593649690 0.399297278 -0.906709893 Pd 2.567638994 -1.807168968 -1.430700749 Pd -3.084482913 2.585122429 -1.154831876 Pd 0.983769198 0.447919199 -1.643656756 Pd 3.540133808 0.493984578 -2.367525234 Pd -1.854300078 -3.172177245 -2.085627625 Pd -0.543248259 2.731468298 -1.954559009 Pd 0.707091680 -3.123380106 -2.818161391 Pd -2.293630960 1.254136865 -3.323630501 Pd 2.040506589 2.682089249 -2.620268784 Pd -3.355162571 -0.982606327 -2.338497707 Pd -0.823822751 -0.968818743 -3.182241279 Pd 1.769783529 -0.885377660 -3.803875049 Pd 0.269878814 1.302703512 -4.056730662 Writing output data file QE.save Check: negative starting charge= -0.000456 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.000460 negative rho (up, down): 0.103E-03 0.000E+00 total cpu time spent up to now is 3033.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.491E-04 0.000E+00 total cpu time spent up to now is 3191.1 secs total energy = -12580.06413604 Ry Harris-Foulkes estimate = -12580.06982018 Ry estimated scf accuracy < 0.00833815 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 5.0 negative rho (up, down): 0.186E-03 0.000E+00 total cpu time spent up to now is 3325.3 secs total energy = -12580.02539992 Ry Harris-Foulkes estimate = -12580.11060063 Ry estimated scf accuracy < 1.57278907 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 5.0 negative rho (up, down): 0.272E-03 0.000E+00 total cpu time spent up to now is 3454.6 secs total energy = -12580.06255997 Ry Harris-Foulkes estimate = -12580.07430801 Ry estimated scf accuracy < 0.16424196 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 4.0 negative rho (up, down): 0.267E-03 0.000E+00 total cpu time spent up to now is 3572.4 secs total energy = -12580.06781519 Ry Harris-Foulkes estimate = -12580.06987257 Ry estimated scf accuracy < 0.01712765 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 1.0 negative rho (up, down): 0.265E-03 0.000E+00 total cpu time spent up to now is 3687.0 secs total energy = -12580.06744012 Ry Harris-Foulkes estimate = -12580.07051863 Ry estimated scf accuracy < 0.06002456 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 1.0 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 3801.9 secs total energy = -12580.06875600 Ry Harris-Foulkes estimate = -12580.06931411 Ry estimated scf accuracy < 0.00534379 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.0 negative rho (up, down): 0.184E-03 0.000E+00 total cpu time spent up to now is 3916.9 secs total energy = -12580.06895321 Ry Harris-Foulkes estimate = -12580.06918014 Ry estimated scf accuracy < 0.00166424 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 2.0 negative rho (up, down): 0.759E-04 0.000E+00 total cpu time spent up to now is 4032.2 secs total energy = -12580.06901321 Ry Harris-Foulkes estimate = -12580.06919177 Ry estimated scf accuracy < 0.00134449 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 1.0 negative rho (up, down): 0.528E-04 0.000E+00 total cpu time spent up to now is 4147.3 secs total energy = -12580.06899028 Ry Harris-Foulkes estimate = -12580.06921999 Ry estimated scf accuracy < 0.00278941 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 1.0 negative rho (up, down): 0.988E-04 0.000E+00 total cpu time spent up to now is 4262.6 secs total energy = -12580.06902892 Ry Harris-Foulkes estimate = -12580.06917920 Ry estimated scf accuracy < 0.00245538 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 1.0 negative rho (up, down): 0.703E-04 0.000E+00 total cpu time spent up to now is 4377.4 secs total energy = -12580.06909838 Ry Harris-Foulkes estimate = -12580.06912254 Ry estimated scf accuracy < 0.00019600 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 1.0 negative rho (up, down): 0.406E-04 0.000E+00 total cpu time spent up to now is 4492.4 secs total energy = -12580.06908786 Ry Harris-Foulkes estimate = -12580.06914070 Ry estimated scf accuracy < 0.00051619 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 1.0 negative rho (up, down): 0.357E-04 0.000E+00 total cpu time spent up to now is 4607.4 secs total energy = -12580.06907123 Ry Harris-Foulkes estimate = -12580.06915888 Ry estimated scf accuracy < 0.00183742 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 1.0 negative rho (up, down): 0.342E-04 0.000E+00 total cpu time spent up to now is 4722.5 secs total energy = -12580.06910683 Ry Harris-Foulkes estimate = -12580.06912542 Ry estimated scf accuracy < 0.00021365 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 1.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 4835.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.5938 -8.6452 -8.5769 -8.5767 -8.5766 -8.4564 -8.4564 -8.3552 -8.3109 -8.3108 -8.3108 -8.1487 -8.1484 -8.1482 -7.9040 -7.9038 -7.9032 -7.9007 -7.9004 -7.9002 -7.6872 -7.6870 -7.6427 -7.6427 -7.5630 -7.5629 -7.5628 -7.5224 -7.5222 -7.5220 -7.5120 -7.5113 -7.5113 -7.5110 -7.4492 -7.4491 -7.4490 -7.3888 -7.2520 -7.2518 -7.2517 -7.2297 -7.2295 -7.0636 -7.0633 -7.0632 -7.0042 -6.9103 -6.9100 -6.9098 -6.7479 -6.6040 -6.6038 -6.6036 -6.5584 -6.5582 -6.5581 -6.5392 -6.5391 -6.5361 -6.5360 -6.5358 -6.5357 -6.5356 -6.5354 -6.4847 -6.4845 -6.4581 -6.3537 -6.3536 -6.3535 -6.2881 -6.2879 -6.2876 -6.2047 -6.2046 -6.2044 -6.1356 -6.1354 -6.1353 -6.1246 -6.1244 -5.9735 -5.9731 -5.8819 -5.8817 -5.8816 -5.8626 -5.8192 -5.8191 -5.8189 -5.8120 -5.8117 -5.8114 -5.7079 -5.7077 -5.7076 -5.6326 -5.6325 -5.6323 -5.6204 -5.6203 -5.5410 -5.5406 -5.5402 -5.4968 -5.4967 -5.4966 -5.4794 -5.4793 -5.4791 -5.4780 -5.4530 -5.4528 -5.4526 -5.4483 -5.4481 -5.1906 -5.1906 -5.1904 -4.9223 -4.9223 -4.9222 -4.7668 -4.7667 -4.7667 -4.7651 -4.7649 -4.7164 -4.7162 -4.6674 -4.6673 -4.6672 -4.6543 -4.6541 -4.6539 -4.5521 -4.5520 -4.5518 -4.5369 -4.5369 -4.5168 -4.4582 -4.4581 -4.4581 -4.4299 -4.4298 -4.4298 -4.3822 -4.3820 -4.3816 -4.3402 -4.3399 -4.2749 -4.2748 -4.2746 -4.1825 -4.1823 -4.1821 -4.1680 -4.1195 -4.1193 -4.1004 -4.1002 -4.1001 -4.0935 -4.0934 -4.0929 -4.0582 -4.0582 -4.0581 -4.0422 -4.0419 -3.9964 -3.9963 -3.9962 -3.9684 -3.9684 -3.9683 -3.9667 -3.9667 -3.9666 -3.9495 -3.8785 -3.8784 -3.8784 -3.7874 -3.7873 -3.7872 -3.6988 -3.6987 -3.6986 -3.6815 -3.6563 -3.5126 -3.5124 -3.4704 -3.4703 -3.4701 -3.3536 -2.9453 -2.9452 -2.9452 -2.6350 -2.6348 -2.6347 -2.6298 -1.7991 -1.7991 -1.7990 -1.3648 -1.1030 -1.1028 -1.0835 -1.0835 -1.0834 -1.0044 -1.0043 -1.0042 -0.5732 -0.3656 -0.3628 -0.3610 -0.2363 -0.2314 0.4419 0.4422 0.4436 the Fermi energy is -3.5085 ev ! total energy = -12580.06910792 Ry Harris-Foulkes estimate = -12580.06911726 Ry estimated scf accuracy < 0.00000994 Ry total all-electron energy = -383496.140274 Ry The total energy is the sum of the following terms: one-electron contribution = -17243.50525034 Ry hartree contribution = 8940.76203397 Ry xc contribution = -1231.38933452 Ry ewald contribution = 6711.32837303 Ry one-center paw contrib. = -9756.21342707 Ry smearing contrib. (-TS) = -1.05150299 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.313E-04 0.000E+00 atom 1 type 1 force = -0.01296009 0.00783730 0.02854535 atom 2 type 1 force = 0.00443822 0.00512794 0.01545577 atom 3 type 1 force = 0.02568008 0.00832393 0.01738077 atom 4 type 1 force = -0.00086254 -0.01006913 0.03068456 atom 5 type 1 force = 0.01730900 -0.00962148 0.02517652 atom 6 type 1 force = -0.01257920 0.00925182 0.00664319 atom 7 type 1 force = 0.01501539 0.02379943 0.01555095 atom 8 type 1 force = 0.00291811 -0.01382331 0.00896707 atom 9 type 1 force = -0.02712566 -0.00350797 0.01691842 atom 10 type 1 force = -0.00537328 0.02357078 0.02143967 atom 11 type 1 force = 0.00070061 0.00029782 -0.00156968 atom 12 type 1 force = 0.02349652 -0.02035152 0.00775435 atom 13 type 1 force = -0.01507352 -0.02129113 0.01875230 atom 14 type 1 force = -0.00129389 0.00025079 -0.00090890 atom 15 type 1 force = -0.00014238 -0.00097784 -0.00062863 atom 16 type 1 force = -0.00927976 -0.03034865 0.00333565 atom 17 type 1 force = 0.03193991 -0.00259284 0.00008583 atom 18 type 1 force = -0.01363012 -0.00964853 0.00041214 atom 19 type 1 force = -0.01101784 0.03006220 0.00229172 atom 20 type 1 force = 0.01080470 -0.02999418 -0.00243714 atom 21 type 1 force = 0.01371895 0.00966302 -0.00070238 atom 22 type 1 force = -0.03182780 0.00255157 -0.00012804 atom 23 type 1 force = 0.00004600 0.00084766 0.00014904 atom 24 type 1 force = 0.00934031 0.03041934 -0.00348556 atom 25 type 1 force = 0.00103874 -0.00031548 0.00039848 atom 26 type 1 force = 0.01231167 -0.00921766 -0.00689544 atom 27 type 1 force = -0.02332170 0.02033312 -0.00768697 atom 28 type 1 force = -0.00071050 -0.00037466 0.00113232 atom 29 type 1 force = 0.02693697 0.00353740 -0.01696009 atom 30 type 1 force = -0.01473220 -0.02352239 -0.01534557 atom 31 type 1 force = -0.00294771 0.01352961 -0.00908358 atom 32 type 1 force = 0.00526257 -0.02325112 -0.02121803 atom 33 type 1 force = -0.01709011 0.00960344 -0.02480318 atom 34 type 1 force = 0.01497717 0.02103131 -0.01866736 atom 35 type 1 force = -0.02538585 -0.00833236 -0.01714113 atom 36 type 1 force = -0.00429757 -0.00507187 -0.01508257 atom 37 type 1 force = 0.01280006 -0.00764035 -0.02821506 atom 38 type 1 force = 0.00091676 0.00991402 -0.03011477 Total force = 0.163786 Total SCF correction = 0.010545 number of scf cycles = 2 number of bfgs steps = 1 energy old = -12580.0250509234 Ry energy new = -12580.0691079214 Ry CASE: energy _new < energy _old new trust radius = 0.0478159786 bohr new conv_thr = 0.0000031940 Ry ATOMIC_POSITIONS (angstrom) Pd -1.676645662 0.876336783 3.711882944 Pd 0.930299106 0.957393641 3.079732180 Pd 3.478267132 0.973948281 2.237499462 Pd -0.167414504 -1.325702442 3.966262316 Pd 2.409948662 -1.276905514 3.228744072 Pd -2.474385720 1.799290733 1.321477555 Pd 1.969137223 3.175329481 1.983424630 Pd 0.648148161 -2.757154460 1.847169026 Pd -3.458470502 -0.511747665 2.266480476 Pd -0.608326409 3.126465132 2.720550567 Pd -0.879280893 -0.462332827 1.526829549 Pd 3.205606355 -2.616238025 1.046079089 Pd -1.949334822 -2.713755081 2.520832857 Pd 1.694205769 -0.413722396 0.790777044 Pd 0.187427728 1.784711377 0.537405700 Pd -1.153378289 -4.052815690 0.338585475 Pd 4.274122735 -0.365596981 0.055233980 Pd -2.756161069 -1.915318952 0.089129927 Pd -1.321498945 3.988852684 0.284264760 Pd 1.423970050 -4.003980537 -0.398908465 Pd 2.859258621 1.900072561 -0.203544523 Pd -4.171194870 0.350539463 -0.169835985 Pd -0.084535931 -1.799988198 -0.652015559 Pd 1.256061440 4.037749023 -0.452807846 Pd -1.591287599 0.398681896 -0.905562354 Pd 2.577215913 -1.814300741 -1.436051566 Pd -3.102734059 2.601169404 -1.160807224 Pd 0.982374376 0.447181046 -1.641259882 Pd 3.561336121 0.496696073 -2.380704606 Pd -1.865963800 -3.190559799 -2.097728744 Pd -0.545555703 2.741993428 -1.961609135 Pd 0.711298940 -3.141528833 -2.834893322 Pd -2.306958864 1.261696777 -3.343189218 Pd 2.052254456 2.698665063 -2.634832251 Pd -3.375057274 -0.989249994 -2.351968941 Pd -0.827156035 -0.972766542 -3.193984858 Pd 1.779808760 -0.891503447 -3.825985463 Pd 0.270469227 1.310485696 -4.080383127 Writing output data file QE.save Check: negative starting charge= -0.000460 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000467 negative rho (up, down): 0.110E-03 0.000E+00 total cpu time spent up to now is 5028.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.526E-04 0.000E+00 total cpu time spent up to now is 5187.9 secs total energy = -12580.09190129 Ry Harris-Foulkes estimate = -12580.10345879 Ry estimated scf accuracy < 0.01643667 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 5.0 negative rho (up, down): 0.195E-03 0.000E+00 total cpu time spent up to now is 5321.7 secs total energy = -12580.02191281 Ry Harris-Foulkes estimate = -12580.18101716 Ry estimated scf accuracy < 2.62001409 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 5.0 negative rho (up, down): 0.289E-03 0.000E+00 total cpu time spent up to now is 5452.6 secs total energy = -12580.08662850 Ry Harris-Foulkes estimate = -12580.11618806 Ry estimated scf accuracy < 0.48992042 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 3.0 negative rho (up, down): 0.275E-03 0.000E+00 total cpu time spent up to now is 5571.2 secs total energy = -12580.10082664 Ry Harris-Foulkes estimate = -12580.10294410 Ry estimated scf accuracy < 0.01379260 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 1.0 negative rho (up, down): 0.272E-03 0.000E+00 total cpu time spent up to now is 5686.1 secs total energy = -12580.10052444 Ry Harris-Foulkes estimate = -12580.10347769 Ry estimated scf accuracy < 0.04427708 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 1.0 negative rho (up, down): 0.258E-03 0.000E+00 total cpu time spent up to now is 5801.0 secs total energy = -12580.10152748 Ry Harris-Foulkes estimate = -12580.10266837 Ry estimated scf accuracy < 0.01779757 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 1.0 negative rho (up, down): 0.205E-03 0.000E+00 total cpu time spent up to now is 5916.0 secs total energy = -12580.10201606 Ry Harris-Foulkes estimate = -12580.10230873 Ry estimated scf accuracy < 0.00258829 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 1.0 negative rho (up, down): 0.113E-03 0.000E+00 total cpu time spent up to now is 6031.0 secs total energy = -12580.10207349 Ry Harris-Foulkes estimate = -12580.10229850 Ry estimated scf accuracy < 0.00157263 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 1.0 negative rho (up, down): 0.607E-04 0.000E+00 total cpu time spent up to now is 6146.0 secs total energy = -12580.10179798 Ry Harris-Foulkes estimate = -12580.10263283 Ry estimated scf accuracy < 0.01828765 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 1.0 negative rho (up, down): 0.102E-03 0.000E+00 total cpu time spent up to now is 6261.2 secs total energy = -12580.10216810 Ry Harris-Foulkes estimate = -12580.10224270 Ry estimated scf accuracy < 0.00046575 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 negative rho (up, down): 0.669E-04 0.000E+00 total cpu time spent up to now is 6376.2 secs total energy = -12580.10219788 Ry Harris-Foulkes estimate = -12580.10223077 Ry estimated scf accuracy < 0.00027542 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 1.0 negative rho (up, down): 0.394E-04 0.000E+00 total cpu time spent up to now is 6491.3 secs total energy = -12580.10219397 Ry Harris-Foulkes estimate = -12580.10224004 Ry estimated scf accuracy < 0.00038555 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 1.0 negative rho (up, down): 0.363E-04 0.000E+00 total cpu time spent up to now is 6606.6 secs total energy = -12580.10218555 Ry Harris-Foulkes estimate = -12580.10224791 Ry estimated scf accuracy < 0.00118504 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 1.0 negative rho (up, down): 0.378E-04 0.000E+00 total cpu time spent up to now is 6721.8 secs total energy = -12580.10220926 Ry Harris-Foulkes estimate = -12580.10222864 Ry estimated scf accuracy < 0.00021026 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.0 negative rho (up, down): 0.405E-04 0.000E+00 total cpu time spent up to now is 6836.9 secs total energy = -12580.10221357 Ry Harris-Foulkes estimate = -12580.10222272 Ry estimated scf accuracy < 0.00006182 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 negative rho (up, down): 0.384E-04 0.000E+00 total cpu time spent up to now is 6952.1 secs total energy = -12580.10220491 Ry Harris-Foulkes estimate = -12580.10223348 Ry estimated scf accuracy < 0.00058716 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 negative rho (up, down): 0.360E-04 0.000E+00 total cpu time spent up to now is 7067.2 secs total energy = -12580.10221472 Ry Harris-Foulkes estimate = -12580.10222482 Ry estimated scf accuracy < 0.00013043 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 negative rho (up, down): 0.332E-04 0.000E+00 total cpu time spent up to now is 7182.1 secs total energy = -12580.10221901 Ry Harris-Foulkes estimate = -12580.10222038 Ry estimated scf accuracy < 0.00000735 Ry iteration # 19 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.0 negative rho (up, down): 0.327E-04 0.000E+00 total cpu time spent up to now is 7299.6 secs total energy = -12580.10221711 Ry Harris-Foulkes estimate = -12580.10222222 Ry estimated scf accuracy < 0.00007341 Ry iteration # 20 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 negative rho (up, down): 0.325E-04 0.000E+00 total cpu time spent up to now is 7414.5 secs total energy = -12580.10221883 Ry Harris-Foulkes estimate = -12580.10222126 Ry estimated scf accuracy < 0.00004239 Ry iteration # 21 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 negative rho (up, down): 0.323E-04 0.000E+00 total cpu time spent up to now is 7529.4 secs total energy = -12580.10221963 Ry Harris-Foulkes estimate = -12580.10222047 Ry estimated scf accuracy < 0.00000762 Ry iteration # 22 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 negative rho (up, down): 0.315E-04 0.000E+00 total cpu time spent up to now is 7642.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.5138 -8.5702 -8.4910 -8.4903 -8.4899 -8.3548 -8.3543 -8.2677 -8.2249 -8.2247 -8.2246 -8.0601 -8.0598 -8.0594 -7.8026 -7.8024 -7.8015 -7.8011 -7.8007 -7.8000 -7.5728 -7.5716 -7.5503 -7.5494 -7.4610 -7.4606 -7.4602 -7.4309 -7.4211 -7.4200 -7.4193 -7.4088 -7.4084 -7.4082 -7.3482 -7.3475 -7.3471 -7.3123 -7.1713 -7.1710 -7.1710 -7.1204 -7.1190 -6.9688 -6.9686 -6.9683 -6.9271 -6.8267 -6.8259 -6.8252 -6.6787 -6.5142 -6.5136 -6.5131 -6.4901 -6.4896 -6.4893 -6.4734 -6.4725 -6.4683 -6.4678 -6.4673 -6.4659 -6.4654 -6.4652 -6.4068 -6.4063 -6.4041 -6.2947 -6.2945 -6.2944 -6.2298 -6.2294 -6.2290 -6.1462 -6.1457 -6.1454 -6.0780 -6.0774 -6.0769 -6.0638 -6.0626 -5.9067 -5.9059 -5.8324 -5.8321 -5.8320 -5.8264 -5.7749 -5.7744 -5.7741 -5.7603 -5.7600 -5.7597 -5.6595 -5.6593 -5.6591 -5.5905 -5.5900 -5.5869 -5.5864 -5.5860 -5.4983 -5.4975 -5.4970 -5.4680 -5.4677 -5.4675 -5.4287 -5.4283 -5.4280 -5.4226 -5.4222 -5.4218 -5.4120 -5.4118 -5.3918 -5.1287 -5.1283 -5.1281 -4.8871 -4.8869 -4.8868 -4.7475 -4.7467 -4.7422 -4.7422 -4.7421 -4.6925 -4.6923 -4.6399 -4.6399 -4.6396 -4.6374 -4.6372 -4.6369 -4.5419 -4.5418 -4.5416 -4.5131 -4.5130 -4.5007 -4.4472 -4.4472 -4.4470 -4.4171 -4.4171 -4.4170 -4.3789 -4.3787 -4.3787 -4.3303 -4.3300 -4.2610 -4.2610 -4.2607 -4.1779 -4.1777 -4.1775 -4.1597 -4.1123 -4.1122 -4.0958 -4.0958 -4.0956 -4.0874 -4.0873 -4.0872 -4.0581 -4.0579 -4.0579 -4.0358 -4.0354 -3.9848 -3.9846 -3.9845 -3.9703 -3.9702 -3.9701 -3.9681 -3.9655 -3.9654 -3.9494 -3.8735 -3.8734 -3.8731 -3.7944 -3.7944 -3.7942 -3.7072 -3.7071 -3.7069 -3.6914 -3.6636 -3.5220 -3.5219 -3.4843 -3.4841 -3.4837 -3.3549 -2.9390 -2.9387 -2.9386 -2.6402 -2.6401 -2.6398 -2.6185 -1.8081 -1.8079 -1.8076 -1.3579 -1.1265 -1.1264 -1.1046 -1.1046 -1.1044 -1.0108 -1.0106 -1.0104 -0.5953 -0.3840 -0.3811 -0.3795 -0.2556 -0.2507 0.4207 0.4209 0.4220 the Fermi energy is -3.5085 ev ! total energy = -12580.10221972 Ry Harris-Foulkes estimate = -12580.10222013 Ry estimated scf accuracy < 0.00000045 Ry total all-electron energy = -383496.173386 Ry The total energy is the sum of the following terms: one-electron contribution = -17083.09600567 Ry hartree contribution = 8860.95134328 Ry xc contribution = -1231.04963889 Ry ewald contribution = 6630.30347503 Ry one-center paw contrib. = -9756.14998056 Ry smearing contrib. (-TS) = -1.06141290 Ry convergence has been achieved in 22 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.315E-04 0.000E+00 atom 1 type 1 force = -0.00882900 0.00441621 0.01941800 atom 2 type 1 force = 0.00297100 0.00314992 0.01058399 atom 3 type 1 force = 0.01768459 0.00492938 0.01184819 atom 4 type 1 force = -0.00123353 -0.00678475 0.02053732 atom 5 type 1 force = 0.01216042 -0.00647614 0.01676179 atom 6 type 1 force = -0.00848001 0.00606190 0.00476811 atom 7 type 1 force = 0.00982405 0.01648332 0.01057403 atom 8 type 1 force = 0.00199041 -0.00925088 0.00657254 atom 9 type 1 force = -0.01788446 -0.00270115 0.01211476 atom 10 type 1 force = -0.00330821 0.01631499 0.01436464 atom 11 type 1 force = -0.00508153 -0.00265636 0.00901518 atom 12 type 1 force = 0.01627006 -0.01338672 0.00591480 atom 13 type 1 force = -0.01022079 -0.01391538 0.01334921 atom 14 type 1 force = 0.00913126 -0.00224002 0.00493115 atom 15 type 1 force = 0.00084086 0.00985056 0.00329844 atom 16 type 1 force = -0.00619714 -0.02107285 0.00205864 atom 17 type 1 force = 0.02178893 -0.00183110 0.00082561 atom 18 type 1 force = -0.00946616 -0.00650631 0.00058568 atom 19 type 1 force = -0.00696631 0.02074510 0.00183556 atom 20 type 1 force = 0.00695162 -0.02086940 -0.00163428 atom 21 type 1 force = 0.00949191 0.00646917 -0.00048955 atom 22 type 1 force = -0.02175788 0.00183303 -0.00081571 atom 23 type 1 force = -0.00083853 -0.00978333 -0.00308128 atom 24 type 1 force = 0.00618878 0.02084532 -0.00198019 atom 25 type 1 force = -0.00897428 0.00228113 -0.00492575 atom 26 type 1 force = 0.00862491 -0.00600852 -0.00459177 atom 27 type 1 force = -0.01630095 0.01337295 -0.00595772 atom 28 type 1 force = 0.00501953 0.00273204 -0.00900714 atom 29 type 1 force = 0.01796514 0.00276419 -0.01207788 atom 30 type 1 force = -0.00995168 -0.01660553 -0.01053698 atom 31 type 1 force = -0.00193611 0.00913270 -0.00670870 atom 32 type 1 force = 0.00326586 -0.01635470 -0.01439842 atom 33 type 1 force = -0.01210734 0.00649017 -0.01696151 atom 34 type 1 force = 0.01015954 0.01375498 -0.01341784 atom 35 type 1 force = -0.01765512 -0.00488359 -0.01197724 atom 36 type 1 force = -0.00307124 -0.00287772 -0.01072525 atom 37 type 1 force = 0.00881833 -0.00420197 -0.01949480 atom 38 type 1 force = 0.00111307 0.00677934 -0.02057563 Total force = 0.114872 Total SCF correction = 0.001869 number of scf cycles = 3 number of bfgs steps = 2 energy old = -12580.0691079214 Ry energy new = -12580.1022197183 Ry CASE: energy _new < energy _old new trust radius = 0.0717239679 bohr new conv_thr = 0.0000021789 Ry ATOMIC_POSITIONS (angstrom) Pd -1.691792832 0.884781794 3.745371068 Pd 0.935322108 0.962929807 3.097682666 Pd 3.508590592 0.983197209 2.257940130 Pd -0.168874606 -1.337458051 4.001926888 Pd 2.430423366 -1.288173940 3.258117322 Pd -2.488829415 1.809718402 1.329500132 Pd 1.986572557 3.203392245 2.001792692 Pd 0.651526578 -2.772942322 1.858129462 Pd -3.489878836 -0.516109857 2.286825460 Pd -0.614426568 3.154208369 2.745691389 Pd -0.882454227 -0.464027139 1.532546608 Pd 3.233406794 -2.639858997 1.055713469 Pd -1.966975536 -2.738330514 2.543390361 Pd 1.699996240 -0.415115096 0.793887797 Pd 0.187970186 1.790971788 0.539515077 Pd -1.164320965 -4.088936977 0.342594081 Pd 4.311756150 -0.368586321 0.055830508 Pd -2.772205276 -1.926384710 0.090013035 Pd -1.334145167 4.024445506 0.287114525 Pd 1.436546084 -4.039685249 -0.401595405 Pd 2.875382019 1.911051904 -0.204345193 Pd -4.208799369 0.353564789 -0.170464809 Pd -0.085071778 -1.806212714 -0.653946161 Pd 1.267002205 4.073633148 -0.456735760 Pd -1.596918125 0.400151493 -0.908761810 Pd 2.591792316 -1.824632380 -1.443923881 Pd -3.130568449 2.624844149 -1.170522897 Pd 0.985534190 0.448933836 -1.646978009 Pd 3.592836289 0.501100039 -2.400966695 Pd -1.883492033 -3.218751495 -2.116057751 Pd -0.548939769 2.757636943 -1.972702477 Pd 0.717342748 -3.169278402 -2.860049977 Pd -2.327421203 1.273022451 -3.372737718 Pd 2.069857384 2.723015462 -2.657406942 Pd -3.405326101 -0.998463271 -2.372559033 Pd -0.832287041 -0.978040764 -3.212042449 Pd 1.794965015 -0.899731617 -3.859484490 Pd 0.271774294 1.322210901 -4.116012675 Writing output data file QE.save Check: negative starting charge= -0.000467 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000002 0.000000 Check: negative starting charge= -0.000462 negative rho (up, down): 0.174E-03 0.000E+00 total cpu time spent up to now is 7835.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.799E-04 0.000E+00 total cpu time spent up to now is 7999.2 secs total energy = -12580.12500340 Ry Harris-Foulkes estimate = -12580.13405944 Ry estimated scf accuracy < 0.01391254 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.0 negative rho (up, down): 0.279E-03 0.000E+00 total cpu time spent up to now is 8129.1 secs total energy = -12580.10060500 Ry Harris-Foulkes estimate = -12580.16156891 Ry estimated scf accuracy < 0.56994827 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 4.0 negative rho (up, down): 0.392E-03 0.000E+00 total cpu time spent up to now is 8256.7 secs total energy = -12580.12675909 Ry Harris-Foulkes estimate = -12580.13468654 Ry estimated scf accuracy < 0.06601607 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.0 negative rho (up, down): 0.383E-03 0.000E+00 total cpu time spent up to now is 8373.7 secs total energy = -12580.12468585 Ry Harris-Foulkes estimate = -12580.13924971 Ry estimated scf accuracy < 0.31405551 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 2.0 negative rho (up, down): 0.351E-03 0.000E+00 total cpu time spent up to now is 8489.1 secs total energy = -12580.13146703 Ry Harris-Foulkes estimate = -12580.13242670 Ry estimated scf accuracy < 0.00522125 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 2.0 negative rho (up, down): 0.280E-03 0.000E+00 total cpu time spent up to now is 8604.1 secs total energy = -12580.13170529 Ry Harris-Foulkes estimate = -12580.13231854 Ry estimated scf accuracy < 0.00406460 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 negative rho (up, down): 0.843E-04 0.000E+00 total cpu time spent up to now is 8718.8 secs total energy = -12580.13186008 Ry Harris-Foulkes estimate = -12580.13247766 Ry estimated scf accuracy < 0.00595463 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 negative rho (up, down): 0.753E-04 0.000E+00 total cpu time spent up to now is 8834.3 secs total energy = -12580.13196443 Ry Harris-Foulkes estimate = -12580.13234690 Ry estimated scf accuracy < 0.00687964 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 1.0 negative rho (up, down): 0.654E-04 0.000E+00 total cpu time spent up to now is 8949.3 secs total energy = -12580.13212633 Ry Harris-Foulkes estimate = -12580.13220655 Ry estimated scf accuracy < 0.00098226 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 1.0 negative rho (up, down): 0.609E-04 0.000E+00 total cpu time spent up to now is 9064.3 secs total energy = -12580.13214620 Ry Harris-Foulkes estimate = -12580.13218575 Ry estimated scf accuracy < 0.00023311 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.13E-08, avg # of iterations = 2.0 negative rho (up, down): 0.436E-04 0.000E+00 total cpu time spent up to now is 9180.4 secs total energy = -12580.13211323 Ry Harris-Foulkes estimate = -12580.13222513 Ry estimated scf accuracy < 0.00113451 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.13E-08, avg # of iterations = 2.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 9295.8 secs total energy = -12580.13214420 Ry Harris-Foulkes estimate = -12580.13218341 Ry estimated scf accuracy < 0.00022978 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 3.0 negative rho (up, down): 0.323E-04 0.000E+00 total cpu time spent up to now is 9412.3 secs total energy = -12580.13213952 Ry Harris-Foulkes estimate = -12580.13219785 Ry estimated scf accuracy < 0.00060326 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 1.0 negative rho (up, down): 0.339E-04 0.000E+00 total cpu time spent up to now is 9527.1 secs total energy = -12580.13207859 Ry Harris-Foulkes estimate = -12580.13226948 Ry estimated scf accuracy < 0.00422826 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 1.0 negative rho (up, down): 0.359E-04 0.000E+00 total cpu time spent up to now is 9642.0 secs total energy = -12580.13216816 Ry Harris-Foulkes estimate = -12580.13217531 Ry estimated scf accuracy < 0.00007773 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.0 negative rho (up, down): 0.352E-04 0.000E+00 total cpu time spent up to now is 9758.2 secs total energy = -12580.13216738 Ry Harris-Foulkes estimate = -12580.13217862 Ry estimated scf accuracy < 0.00015736 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 negative rho (up, down): 0.340E-04 0.000E+00 total cpu time spent up to now is 9873.0 secs total energy = -12580.13217203 Ry Harris-Foulkes estimate = -12580.13217403 Ry estimated scf accuracy < 0.00001315 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 3.0 negative rho (up, down): 0.335E-04 0.000E+00 total cpu time spent up to now is 9989.1 secs total energy = -12580.13216939 Ry Harris-Foulkes estimate = -12580.13217595 Ry estimated scf accuracy < 0.00007930 Ry iteration # 19 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 1.0 negative rho (up, down): 0.328E-04 0.000E+00 total cpu time spent up to now is 10104.0 secs total energy = -12580.13216905 Ry Harris-Foulkes estimate = -12580.13217724 Ry estimated scf accuracy < 0.00014363 Ry iteration # 20 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 2.0 negative rho (up, down): 0.325E-04 0.000E+00 total cpu time spent up to now is 10219.6 secs total energy = -12580.13217084 Ry Harris-Foulkes estimate = -12580.13217625 Ry estimated scf accuracy < 0.00005499 Ry iteration # 21 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 1.0 negative rho (up, down): 0.325E-04 0.000E+00 total cpu time spent up to now is 10334.6 secs total energy = -12580.13217316 Ry Harris-Foulkes estimate = -12580.13217376 Ry estimated scf accuracy < 0.00000550 Ry iteration # 22 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 10447.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.3788 -8.4222 -8.3544 -8.3540 -8.3537 -8.1989 -8.1987 -8.1242 -8.0808 -8.0807 -8.0807 -7.9254 -7.9253 -7.9252 -7.6609 -7.6607 -7.6605 -7.6559 -7.6556 -7.6555 -7.4189 -7.4182 -7.4174 -7.4169 -7.3184 -7.3182 -7.3179 -7.3075 -7.2795 -7.2789 -7.2785 -7.2639 -7.2639 -7.2638 -7.2023 -7.2020 -7.2017 -7.1889 -7.0452 -7.0452 -7.0451 -6.9742 -6.9734 -6.8380 -6.8380 -6.8379 -6.8066 -6.7061 -6.7056 -6.7053 -6.5726 -6.3898 -6.3896 -6.3892 -6.3842 -6.3840 -6.3838 -6.3768 -6.3762 -6.3661 -6.3658 -6.3655 -6.3611 -6.3609 -6.3608 -6.3104 -6.2951 -6.2945 -6.2051 -6.2049 -6.2049 -6.1387 -6.1383 -6.1380 -6.0603 -6.0600 -6.0598 -5.9924 -5.9917 -5.9914 -5.9762 -5.9752 -5.8184 -5.8175 -5.7693 -5.7545 -5.7541 -5.7540 -5.7089 -5.7087 -5.7083 -5.6839 -5.6836 -5.6833 -5.5919 -5.5917 -5.5915 -5.5432 -5.5427 -5.5212 -5.5208 -5.5204 -5.4351 -5.4348 -5.4343 -5.4194 -5.4192 -5.4189 -5.3685 -5.3681 -5.3679 -5.3593 -5.3590 -5.3588 -5.3555 -5.3551 -5.3018 -5.0543 -5.0542 -5.0541 -4.8435 -4.8434 -4.8433 -4.7183 -4.7173 -4.7062 -4.7061 -4.7061 -4.6547 -4.6546 -4.6075 -4.6074 -4.6073 -4.6019 -4.6019 -4.6018 -4.5220 -4.5219 -4.5218 -4.4783 -4.4782 -4.4774 -4.4268 -4.4267 -4.4266 -4.3923 -4.3922 -4.3922 -4.3662 -4.3661 -4.3661 -4.3123 -4.3120 -4.2409 -4.2408 -4.2407 -4.1712 -4.1711 -4.1710 -4.1496 -4.1018 -4.1018 -4.0898 -4.0897 -4.0895 -4.0784 -4.0783 -4.0780 -4.0537 -4.0537 -4.0536 -4.0224 -4.0222 -3.9693 -3.9693 -3.9693 -3.9682 -3.9682 -3.9679 -3.9642 -3.9593 -3.9592 -3.9489 -3.8636 -3.8635 -3.8633 -3.8021 -3.8020 -3.8019 -3.7182 -3.7181 -3.7180 -3.7040 -3.6737 -3.5334 -3.5333 -3.5044 -3.5043 -3.5040 -3.3496 -2.9293 -2.9289 -2.9288 -2.6508 -2.6507 -2.6505 -2.5965 -1.8176 -1.8174 -1.8172 -1.3467 -1.1574 -1.1573 -1.1354 -1.1354 -1.1351 -1.0159 -1.0157 -1.0156 -0.6144 -0.4098 -0.4071 -0.4054 -0.2827 -0.2779 0.3930 0.3935 0.3942 the Fermi energy is -3.5065 ev ! total energy = -12580.13217310 Ry Harris-Foulkes estimate = -12580.13217354 Ry estimated scf accuracy < 0.00000048 Ry total all-electron energy = -383496.203339 Ry The total energy is the sum of the following terms: one-electron contribution = -16838.19274084 Ry hartree contribution = 8739.13231865 Ry xc contribution = -1230.56921012 Ry ewald contribution = 6506.64001072 Ry one-center paw contrib. = -9756.06591765 Ry smearing contrib. (-TS) = -1.07663386 Ry convergence has been achieved in 22 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.319E-04 0.000E+00 atom 1 type 1 force = -0.00397658 0.00137291 0.00828097 atom 2 type 1 force = 0.00125157 0.00136433 0.00447078 atom 3 type 1 force = 0.00772955 0.00173234 0.00504541 atom 4 type 1 force = -0.00105815 -0.00283152 0.00875943 atom 5 type 1 force = 0.00561922 -0.00271347 0.00694487 atom 6 type 1 force = -0.00360519 0.00244608 0.00200516 atom 7 type 1 force = 0.00392423 0.00744483 0.00437282 atom 8 type 1 force = 0.00081500 -0.00386846 0.00278002 atom 9 type 1 force = -0.00736845 -0.00130365 0.00546874 atom 10 type 1 force = -0.00113298 0.00731858 0.00581309 atom 11 type 1 force = -0.00922927 -0.00447298 0.01548615 atom 12 type 1 force = 0.00719997 -0.00538554 0.00273131 atom 13 type 1 force = -0.00453463 -0.00550793 0.00596503 atom 14 type 1 force = 0.01596365 -0.00388110 0.00829550 atom 15 type 1 force = 0.00133145 0.01747216 0.00580758 atom 16 type 1 force = -0.00248881 -0.00911683 0.00035080 atom 17 type 1 force = 0.00934668 -0.00091619 0.00077259 atom 18 type 1 force = -0.00408147 -0.00269822 0.00029565 atom 19 type 1 force = -0.00251650 0.00907176 0.00105606 atom 20 type 1 force = 0.00258651 -0.00904701 -0.00108926 atom 21 type 1 force = 0.00403176 0.00283137 -0.00020023 atom 22 type 1 force = -0.00921704 0.00083092 -0.00070028 atom 23 type 1 force = -0.00141083 -0.01741029 -0.00577189 atom 24 type 1 force = 0.00252197 0.00913940 -0.00042181 atom 25 type 1 force = -0.01609213 0.00381513 -0.00803452 atom 26 type 1 force = 0.00359419 -0.00259358 -0.00203139 atom 27 type 1 force = -0.00728736 0.00537423 -0.00262953 atom 28 type 1 force = 0.00910691 0.00443218 -0.01538864 atom 29 type 1 force = 0.00744411 0.00132511 -0.00557978 atom 30 type 1 force = -0.00389221 -0.00742092 -0.00444522 atom 31 type 1 force = -0.00070802 0.00405984 -0.00264535 atom 32 type 1 force = 0.00117992 -0.00734626 -0.00589740 atom 33 type 1 force = -0.00571245 0.00270846 -0.00699819 atom 34 type 1 force = 0.00458358 0.00569844 -0.00602922 atom 35 type 1 force = -0.00779540 -0.00177396 -0.00496798 atom 36 type 1 force = -0.00124096 -0.00153166 -0.00449245 atom 37 type 1 force = 0.00400200 -0.00149732 -0.00848114 atom 38 type 1 force = 0.00111616 0.00287882 -0.00889770 Total force = 0.065989 Total SCF correction = 0.002796 number of scf cycles = 4 number of bfgs steps = 3 energy old = -12580.1022197183 Ry energy new = -12580.1321730993 Ry CASE: energy _new < energy _old new trust radius = 0.0628761256 bohr new conv_thr = 0.0000017472 Ry ATOMIC_POSITIONS (angstrom) Pd -1.705210300 0.891831002 3.774643501 Pd 0.939651863 0.967772878 3.113229255 Pd 3.535248197 0.991084812 2.275807363 Pd -0.170521409 -1.347683760 4.033140419 Pd 2.448616601 -1.298003266 3.283711608 Pd -2.501363065 1.818650349 1.336450759 Pd 2.001677579 3.228235868 2.017765233 Pd 0.654427323 -2.786580582 1.867624438 Pd -3.517202386 -0.520010058 2.304795310 Pd -0.619581346 3.178706755 2.767466655 Pd -0.890879712 -0.468127411 1.546779684 Pd 3.257910534 -2.660319313 1.064229201 Pd -1.982565891 -2.759523162 2.563294381 Pd 1.714648756 -0.418633402 0.801488389 Pd 0.189199307 1.806992299 0.544888021 Pd -1.173814095 -4.120624433 0.345725378 Pd 4.344736442 -0.371277976 0.056573693 Pd -2.786198832 -1.935915425 0.090831826 Pd -1.344910516 4.055754822 0.289796805 Pd 1.447328550 -4.071006411 -0.404270869 Pd 2.889393384 1.920635335 -0.205022271 Pd -4.241658291 0.356221701 -0.171182483 Pd -0.086360864 -1.822174219 -0.659202388 Pd 1.276525822 4.105242438 -0.459888686 Pd -1.611607647 0.403672346 -0.916168089 Pd 2.604381006 -1.833638974 -1.450842251 Pd -3.155191187 2.645375247 -1.179010637 Pd 0.993881019 0.453008270 -1.661076120 Pd 3.620296677 0.505013308 -2.418968952 Pd -1.898599191 -3.243654407 -2.132107934 Pd -0.551789409 2.771419308 -1.982097692 Pd 0.722523009 -3.193811635 -2.881921239 Pd -2.345761618 1.282907972 -3.398465192 Pd 2.085513797 2.744284554 -2.677342464 Pd -3.432038645 -1.006386849 -2.390448968 Pd -0.836667262 -0.982969376 -3.227658824 Pd 1.808446024 -0.906844845 -3.888932529 Pd 0.273385592 1.332466659 -4.147345789 Writing output data file QE.save Check: negative starting charge= -0.000462 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.000456 negative rho (up, down): 0.160E-03 0.000E+00 total cpu time spent up to now is 10640.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.732E-04 0.000E+00 total cpu time spent up to now is 10803.0 secs total energy = -12580.13673795 Ry Harris-Foulkes estimate = -12580.14461229 Ry estimated scf accuracy < 0.01200499 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 3.0 negative rho (up, down): 0.250E-03 0.000E+00 total cpu time spent up to now is 10932.8 secs total energy = -12580.11296951 Ry Harris-Foulkes estimate = -12580.17132583 Ry estimated scf accuracy < 0.58681922 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 4.0 negative rho (up, down): 0.374E-03 0.000E+00 total cpu time spent up to now is 11061.7 secs total energy = -12580.13662204 Ry Harris-Foulkes estimate = -12580.14641714 Ry estimated scf accuracy < 0.12506140 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 3.0 negative rho (up, down): 0.339E-03 0.000E+00 total cpu time spent up to now is 11178.7 secs total energy = -12580.13921224 Ry Harris-Foulkes estimate = -12580.14651446 Ry estimated scf accuracy < 0.13576437 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 2.0 negative rho (up, down): 0.324E-03 0.000E+00 total cpu time spent up to now is 11294.3 secs total energy = -12580.14224315 Ry Harris-Foulkes estimate = -12580.14334897 Ry estimated scf accuracy < 0.00734246 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 2.0 negative rho (up, down): 0.274E-03 0.000E+00 total cpu time spent up to now is 11410.1 secs total energy = -12580.14252597 Ry Harris-Foulkes estimate = -12580.14324403 Ry estimated scf accuracy < 0.00649923 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.0 negative rho (up, down): 0.218E-03 0.000E+00 total cpu time spent up to now is 11525.4 secs total energy = -12580.14245520 Ry Harris-Foulkes estimate = -12580.14334467 Ry estimated scf accuracy < 0.01225213 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.0 negative rho (up, down): 0.737E-04 0.000E+00 total cpu time spent up to now is 11640.2 secs total energy = -12580.14258203 Ry Harris-Foulkes estimate = -12580.14349043 Ry estimated scf accuracy < 0.01563628 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 1.0 negative rho (up, down): 0.653E-04 0.000E+00 total cpu time spent up to now is 11754.9 secs total energy = -12580.14298517 Ry Harris-Foulkes estimate = -12580.14304396 Ry estimated scf accuracy < 0.00044110 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.0 negative rho (up, down): 0.594E-04 0.000E+00 total cpu time spent up to now is 11870.0 secs total energy = -12580.14300045 Ry Harris-Foulkes estimate = -12580.14303671 Ry estimated scf accuracy < 0.00023833 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 2.0 negative rho (up, down): 0.441E-04 0.000E+00 total cpu time spent up to now is 11985.6 secs total energy = -12580.14294439 Ry Harris-Foulkes estimate = -12580.14309438 Ry estimated scf accuracy < 0.00257739 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 1.0 negative rho (up, down): 0.349E-04 0.000E+00 total cpu time spent up to now is 12100.9 secs total energy = -12580.14298446 Ry Harris-Foulkes estimate = -12580.14305409 Ry estimated scf accuracy < 0.00081730 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 3.0 negative rho (up, down): 0.321E-04 0.000E+00 total cpu time spent up to now is 12217.8 secs total energy = -12580.14297050 Ry Harris-Foulkes estimate = -12580.14306601 Ry estimated scf accuracy < 0.00117782 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 1.0 negative rho (up, down): 0.344E-04 0.000E+00 total cpu time spent up to now is 12332.7 secs total energy = -12580.14295832 Ry Harris-Foulkes estimate = -12580.14309100 Ry estimated scf accuracy < 0.00261686 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-08, avg # of iterations = 1.0 negative rho (up, down): 0.348E-04 0.000E+00 total cpu time spent up to now is 12447.8 secs total energy = -12580.14302040 Ry Harris-Foulkes estimate = -12580.14303220 Ry estimated scf accuracy < 0.00010458 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 2.0 negative rho (up, down): 0.345E-04 0.000E+00 total cpu time spent up to now is 12563.4 secs total energy = -12580.14302256 Ry Harris-Foulkes estimate = -12580.14303041 Ry estimated scf accuracy < 0.00007918 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 1.0 negative rho (up, down): 0.338E-04 0.000E+00 total cpu time spent up to now is 12678.2 secs total energy = -12580.14302557 Ry Harris-Foulkes estimate = -12580.14302835 Ry estimated scf accuracy < 0.00003778 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 1.0 negative rho (up, down): 0.304E-04 0.000E+00 total cpu time spent up to now is 12790.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.2454 -8.2528 -8.2282 -8.2279 -8.2277 -8.0593 -8.0591 -7.9830 -7.9371 -7.9370 -7.9370 -7.8058 -7.8057 -7.8056 -7.5479 -7.5479 -7.5477 -7.5332 -7.5329 -7.5327 -7.3090 -7.3087 -7.3019 -7.3016 -7.2047 -7.2046 -7.2043 -7.1979 -7.1643 -7.1638 -7.1637 -7.1469 -7.1468 -7.1467 -7.0837 -7.0834 -7.0833 -7.0741 -6.9322 -6.9321 -6.9320 -6.8634 -6.8629 -6.7351 -6.7351 -6.7349 -6.6980 -6.6066 -6.6061 -6.6059 -6.4800 -6.2951 -6.2946 -6.2922 -6.2920 -6.2916 -6.2897 -6.2894 -6.2893 -6.2754 -6.2748 -6.2746 -6.2719 -6.2717 -6.2715 -6.2196 -6.2039 -6.2032 -6.1268 -6.1267 -6.1266 -6.0550 -6.0546 -6.0541 -5.9877 -5.9873 -5.9871 -5.9186 -5.9177 -5.9173 -5.9039 -5.9028 -5.7527 -5.7517 -5.7180 -5.6839 -5.6833 -5.6833 -5.6535 -5.6533 -5.6530 -5.6197 -5.6194 -5.6190 -5.5380 -5.5378 -5.5376 -5.5011 -5.5005 -5.4676 -5.4671 -5.4666 -5.3821 -5.3815 -5.3812 -5.3738 -5.3736 -5.3733 -5.3157 -5.3151 -5.3148 -5.3064 -5.3060 -5.3059 -5.3040 -5.3035 -5.2578 -5.0070 -5.0069 -5.0066 -4.8143 -4.8142 -4.8140 -4.6910 -4.6898 -4.6763 -4.6762 -4.6761 -4.6199 -4.6199 -4.5772 -4.5771 -4.5769 -4.5735 -4.5734 -4.5731 -4.4986 -4.4986 -4.4985 -4.4589 -4.4488 -4.4488 -4.4062 -4.4060 -4.4058 -4.3685 -4.3684 -4.3683 -4.3486 -4.3485 -4.3485 -4.2944 -4.2941 -4.2248 -4.2247 -4.2246 -4.1664 -4.1663 -4.1662 -4.1438 -4.0937 -4.0936 -4.0857 -4.0857 -4.0855 -4.0714 -4.0713 -4.0710 -4.0463 -4.0462 -4.0462 -4.0083 -4.0082 -3.9637 -3.9636 -3.9636 -3.9577 -3.9542 -3.9542 -3.9538 -3.9529 -3.9528 -3.9496 -3.8540 -3.8539 -3.8536 -3.8069 -3.8068 -3.8067 -3.7267 -3.7267 -3.7265 -3.7138 -3.6827 -3.5414 -3.5413 -3.5223 -3.5222 -3.5219 -3.3373 -2.9213 -2.9208 -2.9207 -2.6631 -2.6629 -2.6628 -2.5732 -1.8227 -1.8225 -1.8223 -1.3363 -1.1811 -1.1810 -1.1619 -1.1618 -1.1614 -1.0171 -1.0170 -1.0169 -0.6182 -0.4314 -0.4289 -0.4272 -0.3062 -0.3015 0.3721 0.3726 0.3730 the Fermi energy is -3.5033 ev ! total energy = -12580.14302673 Ry Harris-Foulkes estimate = -12580.14302723 Ry estimated scf accuracy < 0.00000080 Ry total all-electron energy = -383496.214193 Ry The total energy is the sum of the following terms: one-electron contribution = -16620.02906542 Ry hartree contribution = 8630.58743234 Ry xc contribution = -1230.17495757 Ry ewald contribution = 6396.56516290 Ry one-center paw contrib. = -9756.00154733 Ry smearing contrib. (-TS) = -1.09005166 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.304E-04 0.000E+00 atom 1 type 1 force = -0.00025661 -0.00030365 0.00029163 atom 2 type 1 force = -0.00026138 -0.00016202 -0.00040651 atom 3 type 1 force = 0.00042963 -0.00023450 0.00029725 atom 4 type 1 force = -0.00042417 -0.00007369 0.00020686 atom 5 type 1 force = 0.00045588 -0.00012710 0.00008430 atom 6 type 1 force = 0.00037424 -0.00041574 -0.00012998 atom 7 type 1 force = -0.00006072 0.00074745 0.00016867 atom 8 type 1 force = -0.00014456 0.00044403 -0.00045926 atom 9 type 1 force = 0.00009453 -0.00019788 0.00042037 atom 10 type 1 force = 0.00008618 0.00058321 0.00004356 atom 11 type 1 force = -0.00761884 -0.00379995 0.01286811 atom 12 type 1 force = 0.00035827 -0.00005673 0.00034153 atom 13 type 1 force = -0.00013288 0.00008732 0.00034881 atom 14 type 1 force = 0.01324746 -0.00344370 0.00688004 atom 15 type 1 force = 0.00105582 0.01468628 0.00490352 atom 16 type 1 force = 0.00006736 -0.00031322 -0.00034555 atom 17 type 1 force = 0.00039880 -0.00020489 0.00038999 atom 18 type 1 force = 0.00049291 0.00033300 -0.00003894 atom 19 type 1 force = 0.00015476 0.00057510 0.00033028 atom 20 type 1 force = -0.00024044 -0.00042812 -0.00021862 atom 21 type 1 force = -0.00033887 -0.00022289 0.00000084 atom 22 type 1 force = -0.00022759 0.00007314 -0.00029920 atom 23 type 1 force = -0.00109630 -0.01466872 -0.00485927 atom 24 type 1 force = 0.00001947 0.00071179 0.00032228 atom 25 type 1 force = -0.01348745 0.00318204 -0.00687312 atom 26 type 1 force = -0.00045904 0.00016766 0.00022812 atom 27 type 1 force = -0.00043657 -0.00008123 -0.00023206 atom 28 type 1 force = 0.00760717 0.00361472 -0.01298989 atom 29 type 1 force = 0.00022058 0.00016062 -0.00057234 atom 30 type 1 force = 0.00012558 -0.00045185 -0.00002066 atom 31 type 1 force = 0.00007120 -0.00038136 0.00030757 atom 32 type 1 force = -0.00017506 -0.00051685 0.00001954 atom 33 type 1 force = -0.00055687 -0.00000737 -0.00003602 atom 34 type 1 force = 0.00031443 0.00009559 -0.00052651 atom 35 type 1 force = -0.00036477 0.00024806 -0.00010630 atom 36 type 1 force = 0.00009806 0.00007339 0.00048325 atom 37 type 1 force = 0.00023094 0.00025810 -0.00041180 atom 38 type 1 force = 0.00037884 0.00004996 -0.00041050 Total force = 0.037977 Total SCF correction = 0.001534 number of scf cycles = 5 number of bfgs steps = 4 energy old = -12580.1321730993 Ry energy new = -12580.1430267328 Ry CASE: energy _new < energy _old new trust radius = 0.0200238679 bohr new conv_thr = 0.0000014686 Ry ATOMIC_POSITIONS (angstrom) Pd -1.708007646 0.893186644 3.780651612 Pd 0.940315569 0.968619341 3.115994691 Pd 3.540789357 0.992639196 2.279556569 Pd -0.170982062 -1.349776193 4.039504703 Pd 2.452410100 -1.300060829 3.288947748 Pd -2.503561997 1.820138749 1.337728218 Pd 2.004743789 3.233564120 2.021093171 Pd 0.654900883 -2.788955290 1.869175672 Pd -3.522674490 -0.520860859 2.308543157 Pd -0.620634369 3.183856461 2.771917547 Pd -0.896089463 -0.470705792 1.555581312 Pd 3.262958177 -2.664534029 1.066053474 Pd -1.985736462 -2.763798069 2.567402287 Pd 1.723703881 -0.420956091 0.806178015 Pd 0.189918988 1.817010611 0.548263580 Pd -1.175721473 -4.127106554 0.346259659 Pd 4.351566637 -0.371899668 0.056815427 Pd -2.788610719 -1.937557864 0.090966607 Pd -1.347088764 4.062317796 0.290471810 Pd 1.449451204 -4.077476256 -0.404876082 Pd 2.891918202 1.922336328 -0.205147605 Pd -4.248374489 0.356769894 -0.171374346 Pd -0.087104037 -1.832175513 -0.662512245 Pd 1.278490053 4.111965207 -0.460427906 Pd -1.620800928 0.405844168 -0.920823335 Pd 2.606547935 -1.835283801 -1.452042572 Pd -3.160317786 2.649534369 -1.180779949 Pd 0.999092777 0.455463940 -1.669908925 Pd 3.626006222 0.505831224 -2.422799033 Pd -1.901633739 -3.248822732 -2.135365281 Pd -0.552323725 2.773865930 -1.983724176 Pd 0.723525846 -3.198936363 -2.886353630 Pd -2.349669297 1.284901746 -3.403705570 Pd 2.088825422 2.748685258 -2.681556823 Pd -3.437559305 -1.007939698 -2.394103416 Pd -0.837455573 -0.983892454 -3.230399946 Pd 1.811253994 -0.908253447 -3.895040897 Pd 0.273797107 1.334550940 -4.153874985 Writing output data file QE.save Check: negative starting charge= -0.000456 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.000457 negative rho (up, down): 0.346E-04 0.000E+00 total cpu time spent up to now is 12983.9 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.278E-04 0.000E+00 total cpu time spent up to now is 13131.2 secs total energy = -12580.14406066 Ry Harris-Foulkes estimate = -12580.14449332 Ry estimated scf accuracy < 0.00067698 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.0 negative rho (up, down): 0.564E-04 0.000E+00 total cpu time spent up to now is 13259.8 secs total energy = -12580.14220450 Ry Harris-Foulkes estimate = -12580.14622985 Ry estimated scf accuracy < 0.05946459 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.0 negative rho (up, down): 0.771E-04 0.000E+00 total cpu time spent up to now is 13382.9 secs total energy = -12580.14370213 Ry Harris-Foulkes estimate = -12580.14493110 Ry estimated scf accuracy < 0.02040599 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.0 negative rho (up, down): 0.754E-04 0.000E+00 total cpu time spent up to now is 13500.5 secs total energy = -12580.14422551 Ry Harris-Foulkes estimate = -12580.14453077 Ry estimated scf accuracy < 0.00303216 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.0 negative rho (up, down): 0.668E-04 0.000E+00 total cpu time spent up to now is 13616.6 secs total energy = -12580.14433214 Ry Harris-Foulkes estimate = -12580.14444986 Ry estimated scf accuracy < 0.00079490 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 1.0 negative rho (up, down): 0.614E-04 0.000E+00 total cpu time spent up to now is 13731.8 secs total energy = -12580.14436180 Ry Harris-Foulkes estimate = -12580.14442323 Ry estimated scf accuracy < 0.00050677 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 negative rho (up, down): 0.514E-04 0.000E+00 total cpu time spent up to now is 13847.0 secs total energy = -12580.14437540 Ry Harris-Foulkes estimate = -12580.14441618 Ry estimated scf accuracy < 0.00039046 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 negative rho (up, down): 0.370E-04 0.000E+00 total cpu time spent up to now is 13962.4 secs total energy = -12580.14435224 Ry Harris-Foulkes estimate = -12580.14445271 Ry estimated scf accuracy < 0.00206878 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 negative rho (up, down): 0.335E-04 0.000E+00 total cpu time spent up to now is 14077.4 secs total energy = -12580.14439494 Ry Harris-Foulkes estimate = -12580.14441162 Ry estimated scf accuracy < 0.00012956 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 1.0 negative rho (up, down): 0.346E-04 0.000E+00 total cpu time spent up to now is 14192.5 secs total energy = -12580.14440162 Ry Harris-Foulkes estimate = -12580.14440422 Ry estimated scf accuracy < 0.00000813 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 3.0 negative rho (up, down): 0.309E-04 0.000E+00 total cpu time spent up to now is 14312.5 secs total energy = -12580.14440040 Ry Harris-Foulkes estimate = -12580.14440708 Ry estimated scf accuracy < 0.00005771 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 negative rho (up, down): 0.305E-04 0.000E+00 total cpu time spent up to now is 14428.3 secs total energy = -12580.14440242 Ry Harris-Foulkes estimate = -12580.14440486 Ry estimated scf accuracy < 0.00002307 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 negative rho (up, down): 0.305E-04 0.000E+00 total cpu time spent up to now is 14543.2 secs total energy = -12580.14440189 Ry Harris-Foulkes estimate = -12580.14440502 Ry estimated scf accuracy < 0.00005062 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 negative rho (up, down): 0.304E-04 0.000E+00 total cpu time spent up to now is 14659.6 secs total energy = -12580.14440114 Ry Harris-Foulkes estimate = -12580.14440660 Ry estimated scf accuracy < 0.00008818 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 negative rho (up, down): 0.307E-04 0.000E+00 total cpu time spent up to now is 14775.2 secs total energy = -12580.14440315 Ry Harris-Foulkes estimate = -12580.14440418 Ry estimated scf accuracy < 0.00001321 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 negative rho (up, down): 0.305E-04 0.000E+00 total cpu time spent up to now is 14890.2 secs total energy = -12580.14440320 Ry Harris-Foulkes estimate = -12580.14440451 Ry estimated scf accuracy < 0.00001981 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 negative rho (up, down): 0.303E-04 0.000E+00 total cpu time spent up to now is 15005.2 secs total energy = -12580.14440367 Ry Harris-Foulkes estimate = -12580.14440404 Ry estimated scf accuracy < 0.00000524 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 1.0 negative rho (up, down): 0.301E-04 0.000E+00 total cpu time spent up to now is 15117.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.2075 -8.1968 -8.1965 -8.1963 -8.1911 -8.0264 -8.0263 -7.9423 -7.8945 -7.8945 -7.8945 -7.7780 -7.7779 -7.7777 -7.5284 -7.5283 -7.5280 -7.5091 -7.5089 -7.5086 -7.2894 -7.2891 -7.2856 -7.2853 -7.1853 -7.1852 -7.1849 -7.1712 -7.1429 -7.1424 -7.1423 -7.1258 -7.1257 -7.1255 -7.0611 -7.0608 -7.0608 -7.0434 -6.9044 -6.9042 -6.9042 -6.8474 -6.8469 -6.7180 -6.7180 -6.7178 -6.6704 -6.5870 -6.5866 -6.5863 -6.4589 -6.2779 -6.2774 -6.2754 -6.2751 -6.2748 -6.2666 -6.2664 -6.2663 -6.2536 -6.2530 -6.2527 -6.2524 -6.2522 -6.2520 -6.1933 -6.1861 -6.1852 -6.1086 -6.1085 -6.1084 -6.0329 -6.0325 -6.0319 -5.9719 -5.9715 -5.9713 -5.9016 -5.9007 -5.9003 -5.8889 -5.8879 -5.7445 -5.7433 -5.7063 -5.6656 -5.6648 -5.6648 -5.6422 -5.6420 -5.6416 -5.6062 -5.6058 -5.6054 -5.5286 -5.5284 -5.5281 -5.4916 -5.4910 -5.4570 -5.4565 -5.4561 -5.3707 -5.3701 -5.3697 -5.3618 -5.3617 -5.3614 -5.3003 -5.2997 -5.2993 -5.2981 -5.2977 -5.2975 -5.2907 -5.2902 -5.2677 -5.0052 -5.0050 -5.0047 -4.8125 -4.8125 -4.8123 -4.6833 -4.6820 -4.6696 -4.6695 -4.6694 -4.6099 -4.6099 -4.5689 -4.5687 -4.5685 -4.5665 -4.5664 -4.5662 -4.4885 -4.4884 -4.4883 -4.4552 -4.4419 -4.4418 -4.3995 -4.3993 -4.3991 -4.3615 -4.3614 -4.3613 -4.3401 -4.3400 -4.3400 -4.2883 -4.2880 -4.2211 -4.2210 -4.2209 -4.1653 -4.1652 -4.1651 -4.1436 -4.0915 -4.0915 -4.0848 -4.0847 -4.0846 -4.0696 -4.0696 -4.0692 -4.0416 -4.0415 -4.0415 -4.0036 -4.0034 -3.9584 -3.9584 -3.9584 -3.9533 -3.9499 -3.9499 -3.9498 -3.9496 -3.9494 -3.9493 -3.8505 -3.8504 -3.8501 -3.8065 -3.8064 -3.8062 -3.7273 -3.7273 -3.7270 -3.7148 -3.6841 -3.5408 -3.5408 -3.5261 -3.5261 -3.5257 -3.3289 -2.9191 -2.9186 -2.9185 -2.6670 -2.6669 -2.6667 -2.5650 -1.8216 -1.8214 -1.8212 -1.3331 -1.1840 -1.1839 -1.1668 -1.1667 -1.1662 -1.0147 -1.0146 -1.0144 -0.6108 -0.4355 -0.4330 -0.4313 -0.3112 -0.3064 0.3697 0.3702 0.3705 the Fermi energy is -3.5012 ev ! total energy = -12580.14440300 Ry Harris-Foulkes estimate = -12580.14440390 Ry estimated scf accuracy < 0.00000092 Ry total all-electron energy = -383496.215569 Ry The total energy is the sum of the following terms: one-electron contribution = -16571.68626751 Ry hartree contribution = 8606.53159004 Ry xc contribution = -1230.09554952 Ry ewald contribution = 6372.18738998 Ry one-center paw contrib. = -9755.98850353 Ry smearing contrib. (-TS) = -1.09306246 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.301E-04 0.000E+00 atom 1 type 1 force = 0.00035259 -0.00023699 -0.00072693 atom 2 type 1 force = -0.00028585 -0.00044426 -0.00141121 atom 3 type 1 force = -0.00086649 -0.00030452 -0.00050578 atom 4 type 1 force = 0.00003800 0.00026198 -0.00091076 atom 5 type 1 force = -0.00049989 0.00029111 -0.00085105 atom 6 type 1 force = 0.00108768 -0.00072080 -0.00061892 atom 7 type 1 force = -0.00044607 -0.00062900 -0.00046441 atom 8 type 1 force = -0.00014481 0.00121948 -0.00087820 atom 9 type 1 force = 0.00070586 0.00002725 -0.00041252 atom 10 type 1 force = 0.00025595 -0.00053786 -0.00062615 atom 11 type 1 force = -0.00474829 -0.00243478 0.00833069 atom 12 type 1 force = -0.00083412 0.00066123 -0.00023679 atom 13 type 1 force = 0.00044326 0.00055220 -0.00052144 atom 14 type 1 force = 0.00869487 -0.00218913 0.00447351 atom 15 type 1 force = 0.00083517 0.00950228 0.00307240 atom 16 type 1 force = 0.00034815 0.00082930 -0.00020502 atom 17 type 1 force = -0.00112967 0.00005276 0.00007345 atom 18 type 1 force = 0.00118576 0.00076434 -0.00010220 atom 19 type 1 force = 0.00042356 -0.00076988 -0.00007589 atom 20 type 1 force = -0.00038694 0.00095257 0.00002872 atom 21 type 1 force = -0.00135628 -0.00082629 0.00004439 atom 22 type 1 force = 0.00082010 -0.00006852 -0.00007237 atom 23 type 1 force = -0.00054537 -0.00952290 -0.00321684 atom 24 type 1 force = -0.00031454 -0.00085302 0.00013563 atom 25 type 1 force = -0.00856294 0.00215042 -0.00448737 atom 26 type 1 force = -0.00128037 0.00078563 0.00063278 atom 27 type 1 force = 0.00068802 -0.00054672 0.00019069 atom 28 type 1 force = 0.00495822 0.00239076 -0.00839417 atom 29 type 1 force = -0.00102337 -0.00008507 0.00050581 atom 30 type 1 force = 0.00052756 0.00061689 0.00043631 atom 31 type 1 force = 0.00039173 -0.00118289 0.00086976 atom 32 type 1 force = -0.00017106 0.00068331 0.00071602 atom 33 type 1 force = 0.00052880 -0.00026597 0.00076888 atom 34 type 1 force = -0.00054289 -0.00067130 0.00060222 atom 35 type 1 force = 0.00072302 0.00022624 0.00045897 atom 36 type 1 force = 0.00053436 0.00037796 0.00138923 atom 37 type 1 force = -0.00047541 0.00025874 0.00097278 atom 38 type 1 force = 0.00007169 -0.00031452 0.00101578 Total force = 0.025298 Total SCF correction = 0.003740 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 6 number of bfgs steps = 5 energy old = -12580.1430267328 Ry energy new = -12580.1444030021 Ry CASE: energy _new < energy _old new trust radius = 0.0217945739 bohr new conv_thr = 0.0000009523 Ry ATOMIC_POSITIONS (angstrom) Pd -1.708835481 0.893640054 3.782505874 Pd 0.940324744 0.968566239 3.115835896 Pd 3.542294208 0.993112424 2.280661743 Pd -0.171042398 -1.350420214 4.041363217 Pd 2.453462155 -1.300668707 3.290434224 Pd -2.503469948 1.820102620 1.337690953 Pd 2.005697269 3.235145399 2.022089470 Pd 0.654966803 -2.788815839 1.869024540 Pd -3.524406530 -0.521153526 2.309670233 Pd -0.620895960 3.185449649 2.773275258 Pd -0.901588308 -0.473488340 1.565145003 Pd 3.264278942 -2.665768865 1.066532433 Pd -1.986662029 -2.765165776 2.568602491 Pd 1.733652896 -0.423467251 0.811289611 Pd 0.190832689 1.827909672 0.551845915 Pd -1.176253926 -4.129064401 0.346392519 Pd 4.353409035 -0.372072390 0.056866199 Pd -2.788534018 -1.937532551 0.090937377 Pd -1.347707302 4.064341120 0.290628641 Pd 1.450090419 -4.079297461 -0.405062963 Pd 2.891724849 1.922262377 -0.205151776 Pd -4.250475060 0.356915553 -0.171415259 Pd -0.087750551 -1.843088097 -0.666188118 Pd 1.279069292 4.113980447 -0.460618614 Pd -1.630660438 0.408283410 -0.925916064 Pd 2.606279341 -1.835234089 -1.451963538 Pd -3.161813260 2.650876982 -1.181295747 Pd 1.004800246 0.458164361 -1.679506725 Pd 3.627536341 0.506049511 -2.423854329 Pd -1.902509079 -3.250382424 -2.136384266 Pd -0.552195370 2.773808876 -1.983585456 Pd 0.723857937 -3.200403141 -2.887635665 Pd -2.350763496 1.285524722 -3.405284226 Pd 2.089721586 2.749997979 -2.682707362 Pd -3.439209671 -1.008489549 -2.395238940 Pd -0.837283483 -0.983948021 -3.230268475 Pd 1.811991065 -0.908731298 -3.896709362 Pd 0.273936312 1.335150967 -4.155716174 Writing output data file QE.save Check: negative starting charge= -0.000457 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.000458 negative rho (up, down): 0.337E-04 0.000E+00 total cpu time spent up to now is 15310.9 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.301E-04 0.000E+00 total cpu time spent up to now is 15453.4 secs total energy = -12580.14401365 Ry Harris-Foulkes estimate = -12580.14523345 Ry estimated scf accuracy < 0.00169236 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 3.0 negative rho (up, down): 0.455E-04 0.000E+00 total cpu time spent up to now is 15583.0 secs total energy = -12580.12893159 Ry Harris-Foulkes estimate = -12580.16185266 Ry estimated scf accuracy < 0.79098742 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 4.0 negative rho (up, down): 0.564E-04 0.000E+00 total cpu time spent up to now is 15712.9 secs total energy = -12580.14497190 Ry Harris-Foulkes estimate = -12580.14532136 Ry estimated scf accuracy < 0.00367023 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 negative rho (up, down): 0.544E-04 0.000E+00 total cpu time spent up to now is 15827.6 secs total energy = -12580.14512232 Ry Harris-Foulkes estimate = -12580.14519331 Ry estimated scf accuracy < 0.00050557 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 negative rho (up, down): 0.501E-04 0.000E+00 total cpu time spent up to now is 15942.9 secs total energy = -12580.14506383 Ry Harris-Foulkes estimate = -12580.14527112 Ry estimated scf accuracy < 0.00423974 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 negative rho (up, down): 0.423E-04 0.000E+00 total cpu time spent up to now is 16057.7 secs total energy = -12580.14515108 Ry Harris-Foulkes estimate = -12580.14519704 Ry estimated scf accuracy < 0.00041253 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.0 negative rho (up, down): 0.378E-04 0.000E+00 total cpu time spent up to now is 16172.5 secs total energy = -12580.14516489 Ry Harris-Foulkes estimate = -12580.14518333 Ry estimated scf accuracy < 0.00012298 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.24E-08, avg # of iterations = 1.0 negative rho (up, down): 0.325E-04 0.000E+00 total cpu time spent up to now is 16287.7 secs total energy = -12580.14517077 Ry Harris-Foulkes estimate = -12580.14518266 Ry estimated scf accuracy < 0.00010132 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 1.0 negative rho (up, down): 0.314E-04 0.000E+00 total cpu time spent up to now is 16402.7 secs total energy = -12580.14517251 Ry Harris-Foulkes estimate = -12580.14518089 Ry estimated scf accuracy < 0.00007749 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 negative rho (up, down): 0.333E-04 0.000E+00 total cpu time spent up to now is 16517.6 secs total energy = -12580.14517322 Ry Harris-Foulkes estimate = -12580.14517968 Ry estimated scf accuracy < 0.00010219 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 negative rho (up, down): 0.306E-04 0.000E+00 total cpu time spent up to now is 16632.9 secs total energy = -12580.14517600 Ry Harris-Foulkes estimate = -12580.14517857 Ry estimated scf accuracy < 0.00003448 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.07E-09, avg # of iterations = 1.0 negative rho (up, down): 0.304E-04 0.000E+00 total cpu time spent up to now is 16748.1 secs total energy = -12580.14517562 Ry Harris-Foulkes estimate = -12580.14517915 Ry estimated scf accuracy < 0.00003679 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.07E-09, avg # of iterations = 1.0 negative rho (up, down): 0.306E-04 0.000E+00 total cpu time spent up to now is 16863.0 secs total energy = -12580.14517684 Ry Harris-Foulkes estimate = -12580.14517775 Ry estimated scf accuracy < 0.00001133 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 1.0 negative rho (up, down): 0.305E-04 0.000E+00 total cpu time spent up to now is 16978.2 secs total energy = -12580.14517666 Ry Harris-Foulkes estimate = -12580.14517814 Ry estimated scf accuracy < 0.00001748 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 1.0 negative rho (up, down): 0.303E-04 0.000E+00 total cpu time spent up to now is 17093.0 secs total energy = -12580.14517722 Ry Harris-Foulkes estimate = -12580.14517764 Ry estimated scf accuracy < 0.00000646 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.0 negative rho (up, down): 0.301E-04 0.000E+00 total cpu time spent up to now is 17208.3 secs total energy = -12580.14517699 Ry Harris-Foulkes estimate = -12580.14517794 Ry estimated scf accuracy < 0.00001851 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.0 negative rho (up, down): 0.301E-04 0.000E+00 total cpu time spent up to now is 17323.2 secs total energy = -12580.14517738 Ry Harris-Foulkes estimate = -12580.14517758 Ry estimated scf accuracy < 0.00000226 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 17435.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.1853 -8.1823 -8.1819 -8.1817 -8.1431 -8.0131 -8.0130 -7.9185 -7.8684 -7.8684 -7.8684 -7.7667 -7.7666 -7.7665 -7.5274 -7.5274 -7.5272 -7.5044 -7.5041 -7.5039 -7.2905 -7.2900 -7.2872 -7.2868 -7.1846 -7.1845 -7.1842 -7.1585 -7.1400 -7.1393 -7.1392 -7.1232 -7.1231 -7.1230 -7.0559 -7.0556 -7.0555 -7.0259 -6.8908 -6.8908 -6.8908 -6.8505 -6.8499 -6.7180 -6.7180 -6.7178 -6.6556 -6.5824 -6.5819 -6.5817 -6.4497 -6.2740 -6.2738 -6.2734 -6.2723 -6.2718 -6.2559 -6.2556 -6.2556 -6.2452 -6.2450 -6.2448 -6.2442 -6.2436 -6.2433 -6.1819 -6.1810 -6.1756 -6.1003 -6.1002 -6.1001 -6.0211 -6.0205 -6.0200 -5.9662 -5.9659 -5.9656 -5.8947 -5.8936 -5.8932 -5.8841 -5.8830 -5.7488 -5.7475 -5.7023 -5.6555 -5.6547 -5.6547 -5.6396 -5.6394 -5.6390 -5.6019 -5.6015 -5.6010 -5.5280 -5.5279 -5.5276 -5.4888 -5.4880 -5.4544 -5.4540 -5.4534 -5.3673 -5.3668 -5.3662 -5.3558 -5.3556 -5.3553 -5.2987 -5.2983 -5.2982 -5.2936 -5.2906 -5.2899 -5.2896 -5.2840 -5.2834 -5.0138 -5.0137 -5.0134 -4.8175 -4.8175 -4.8172 -4.6790 -4.6775 -4.6669 -4.6668 -4.6666 -4.6035 -4.6034 -4.5687 -4.5686 -4.5683 -4.5581 -4.5579 -4.5577 -4.4796 -4.4796 -4.4795 -4.4544 -4.4388 -4.4387 -4.3949 -4.3946 -4.3944 -4.3568 -4.3567 -4.3566 -4.3320 -4.3320 -4.3319 -4.2836 -4.2833 -4.2196 -4.2194 -4.2193 -4.1651 -4.1650 -4.1649 -4.1446 -4.0906 -4.0904 -4.0845 -4.0845 -4.0843 -4.0688 -4.0687 -4.0684 -4.0368 -4.0367 -4.0367 -4.0007 -4.0005 -3.9521 -3.9521 -3.9520 -3.9499 -3.9487 -3.9472 -3.9472 -3.9467 -3.9455 -3.9454 -3.8476 -3.8476 -3.8472 -3.8048 -3.8046 -3.8045 -3.7263 -3.7262 -3.7260 -3.7138 -3.6840 -3.5383 -3.5382 -3.5279 -3.5278 -3.5274 -3.3195 -2.9179 -2.9172 -2.9172 -2.6701 -2.6700 -2.6698 -2.5584 -1.8192 -1.8189 -1.8187 -1.3307 -1.1828 -1.1827 -1.1677 -1.1676 -1.1670 -1.0107 -1.0106 -1.0104 -0.5991 -0.4366 -0.4342 -0.4325 -0.3131 -0.3082 0.3713 0.3718 0.3720 the Fermi energy is -3.4989 ev ! total energy = -12580.14517718 Ry Harris-Foulkes estimate = -12580.14517751 Ry estimated scf accuracy < 0.00000033 Ry total all-electron energy = -383496.216343 Ry The total energy is the sum of the following terms: one-electron contribution = -16553.88736247 Ry hartree contribution = 8597.68631779 Ry xc contribution = -1230.07458469 Ry ewald contribution = 6363.20980008 Ry one-center paw contrib. = -9755.98508373 Ry smearing contrib. (-TS) = -1.09426416 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.300E-04 0.000E+00 atom 1 type 1 force = 0.00030245 0.00017326 -0.00065296 atom 2 type 1 force = -0.00039685 -0.00038836 -0.00146906 atom 3 type 1 force = -0.00062520 0.00003787 -0.00037714 atom 4 type 1 force = 0.00030768 0.00019735 -0.00067465 atom 5 type 1 force = -0.00051575 0.00015192 -0.00047213 atom 6 type 1 force = 0.00115131 -0.00080779 -0.00067894 atom 7 type 1 force = -0.00008966 -0.00064924 -0.00018349 atom 8 type 1 force = -0.00016810 0.00123931 -0.00092437 atom 9 type 1 force = 0.00038628 0.00018118 -0.00060560 atom 10 type 1 force = -0.00004504 -0.00061901 -0.00026265 atom 11 type 1 force = -0.00149311 -0.00065752 0.00247569 atom 12 type 1 force = -0.00057193 0.00022489 -0.00035058 atom 13 type 1 force = 0.00032448 0.00018650 -0.00060152 atom 14 type 1 force = 0.00270405 -0.00068359 0.00132966 atom 15 type 1 force = 0.00016515 0.00283185 0.00098148 atom 16 type 1 force = 0.00007864 0.00060854 0.00016497 atom 17 type 1 force = -0.00068660 0.00008429 -0.00025963 atom 18 type 1 force = 0.00123405 0.00093100 -0.00010601 atom 19 type 1 force = -0.00006891 -0.00069904 -0.00017502 atom 20 type 1 force = 0.00009443 0.00064972 0.00024262 atom 21 type 1 force = -0.00123772 -0.00097257 0.00007268 atom 22 type 1 force = 0.00066405 -0.00010902 0.00023555 atom 23 type 1 force = -0.00019306 -0.00282113 -0.00088660 atom 24 type 1 force = -0.00011790 -0.00065545 -0.00014712 atom 25 type 1 force = -0.00270847 0.00069852 -0.00132954 atom 26 type 1 force = -0.00105047 0.00088071 0.00072837 atom 27 type 1 force = 0.00062902 -0.00024908 0.00032457 atom 28 type 1 force = 0.00150238 0.00071632 -0.00247834 atom 29 type 1 force = -0.00037265 -0.00020430 0.00062604 atom 30 type 1 force = 0.00001943 0.00062091 0.00025220 atom 31 type 1 force = 0.00018301 -0.00130246 0.00089122 atom 32 type 1 force = 0.00007553 0.00058975 0.00026459 atom 33 type 1 force = 0.00055462 -0.00015256 0.00042727 atom 34 type 1 force = -0.00034691 -0.00026347 0.00056563 atom 35 type 1 force = 0.00058762 -0.00003966 0.00034382 atom 36 type 1 force = 0.00033872 0.00052704 0.00144235 atom 37 type 1 force = -0.00029781 -0.00009141 0.00063353 atom 38 type 1 force = -0.00031676 -0.00016526 0.00063312 Total force = 0.009293 Total SCF correction = 0.001935 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 7 number of bfgs steps = 6 energy old = -12580.1444030021 Ry energy new = -12580.1451771812 Ry CASE: energy _new < energy _old new trust radius = 0.0079165314 bohr new conv_thr = 0.0000002832 Ry ATOMIC_POSITIONS (angstrom) Pd -1.708437732 0.893670091 3.781636982 Pd 0.939908994 0.968150096 3.114341962 Pd 3.541466155 0.993035326 2.280154194 Pd -0.170797997 -1.350137663 4.040436013 Pd 2.452829164 -1.300431425 3.289738267 Pd -2.502290700 1.819263499 1.337018845 Pd 2.005435439 3.234363647 2.021749905 Pd 0.654772192 -2.787533537 1.868072165 Pd -3.523751873 -0.520976862 2.308986994 Pd -0.620856594 3.184683145 2.772794319 Pd -0.903619039 -0.474437764 1.568569757 Pd 3.263505690 -2.665333803 1.066155677 Pd -1.986208711 -2.764746250 2.567889514 Pd 1.737304415 -0.424398192 0.813119789 Pd 0.191097404 1.831824490 0.553180828 Pd -1.176063512 -4.128190692 0.346458222 Pd 4.352447956 -0.371978543 0.056663323 Pd -2.787258921 -1.936595003 0.090838071 Pd -1.347611475 4.063436091 0.290474258 Pd 1.450011956 -4.078389106 -0.404858993 Pd 2.890443969 1.921293193 -0.205080707 Pd -4.249555979 0.356794100 -0.171224193 Pd -0.088001066 -1.846996423 -0.667458597 Pd 1.278861318 4.113114068 -0.460678037 Pd -1.634318402 0.409199655 -0.927737173 Pd 2.605147055 -1.834357296 -1.451242593 Pd -3.161029649 2.650432656 -1.180938144 Pd 1.006869664 0.459131513 -1.682936548 Pd 3.626891982 0.505839422 -2.423154715 Pd -1.902285732 -3.249600846 -2.135992328 Pd -0.551975838 2.772504198 -1.982663719 Pd 0.723846393 -3.199642228 -2.887142139 Pd -2.350124233 1.285281459 -3.404631233 Pd 2.089267191 2.749535573 -2.682024160 Pd -3.438429796 -1.008423997 -2.394749687 Pd -0.836900494 -0.983460270 -3.228795388 Pd 1.811588839 -0.908718943 -3.895840943 Pd 0.273691788 1.334887039 -4.154841247 Writing output data file QE.save Check: negative starting charge= -0.000458 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.000458 negative rho (up, down): 0.335E-04 0.000E+00 total cpu time spent up to now is 17628.8 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.12E-08, avg # of iterations = 1.0 negative rho (up, down): 0.314E-04 0.000E+00 total cpu time spent up to now is 17824.6 secs total energy = -12580.14514287 Ry Harris-Foulkes estimate = -12580.14530899 Ry estimated scf accuracy < 0.00023194 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 4.0 negative rho (up, down): 0.336E-04 0.000E+00 total cpu time spent up to now is 17954.2 secs total energy = -12580.14357896 Ry Harris-Foulkes estimate = -12580.14697733 Ry estimated scf accuracy < 0.06952543 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 3.0 negative rho (up, down): 0.361E-04 0.000E+00 total cpu time spent up to now is 18081.0 secs total energy = -12580.14514597 Ry Harris-Foulkes estimate = -12580.14544796 Ry estimated scf accuracy < 0.00498086 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.10E-08, avg # of iterations = 3.0 negative rho (up, down): 0.363E-04 0.000E+00 total cpu time spent up to now is 18197.2 secs total energy = -12580.14529006 Ry Harris-Foulkes estimate = -12580.14530175 Ry estimated scf accuracy < 0.00006890 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 2.0 negative rho (up, down): 0.347E-04 0.000E+00 total cpu time spent up to now is 18312.3 secs total energy = -12580.14529414 Ry Harris-Foulkes estimate = -12580.14530185 Ry estimated scf accuracy < 0.00006219 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 0.331E-04 0.000E+00 total cpu time spent up to now is 18427.2 secs total energy = -12580.14528956 Ry Harris-Foulkes estimate = -12580.14530867 Ry estimated scf accuracy < 0.00038976 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 negative rho (up, down): 0.319E-04 0.000E+00 total cpu time spent up to now is 18542.1 secs total energy = -12580.14529742 Ry Harris-Foulkes estimate = -12580.14530157 Ry estimated scf accuracy < 0.00003666 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.65E-09, avg # of iterations = 1.0 negative rho (up, down): 0.308E-04 0.000E+00 total cpu time spent up to now is 18657.1 secs total energy = -12580.14529863 Ry Harris-Foulkes estimate = -12580.14530096 Ry estimated scf accuracy < 0.00001946 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 1.0 negative rho (up, down): 0.302E-04 0.000E+00 total cpu time spent up to now is 18772.1 secs total energy = -12580.14529940 Ry Harris-Foulkes estimate = -12580.14530069 Ry estimated scf accuracy < 0.00000951 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 1.0 negative rho (up, down): 0.306E-04 0.000E+00 total cpu time spent up to now is 18886.8 secs total energy = -12580.14529968 Ry Harris-Foulkes estimate = -12580.14530018 Ry estimated scf accuracy < 0.00000351 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.24E-10, avg # of iterations = 1.0 negative rho (up, down): 0.301E-04 0.000E+00 total cpu time spent up to now is 19001.6 secs total energy = -12580.14529955 Ry Harris-Foulkes estimate = -12580.14530048 Ry estimated scf accuracy < 0.00001890 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.24E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 19116.5 secs total energy = -12580.14529943 Ry Harris-Foulkes estimate = -12580.14530055 Ry estimated scf accuracy < 0.00001314 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.24E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 19231.1 secs total energy = -12580.14529905 Ry Harris-Foulkes estimate = -12580.14530113 Ry estimated scf accuracy < 0.00004409 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.24E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 19346.5 secs total energy = -12580.14530002 Ry Harris-Foulkes estimate = -12580.14530014 Ry estimated scf accuracy < 0.00000103 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 19461.4 secs total energy = -12580.14530005 Ry Harris-Foulkes estimate = -12580.14530013 Ry estimated scf accuracy < 0.00000077 Ry iteration # 16 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 19577.0 secs total energy = -12580.14530006 Ry Harris-Foulkes estimate = -12580.14530012 Ry estimated scf accuracy < 0.00000093 Ry iteration # 17 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 19691.9 secs total energy = -12580.14530007 Ry Harris-Foulkes estimate = -12580.14530013 Ry estimated scf accuracy < 0.00000109 Ry iteration # 18 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 1.0 negative rho (up, down): 0.299E-04 0.000E+00 total cpu time spent up to now is 19804.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.1836 -8.1835 -8.1832 -8.1830 -8.1317 -8.0161 -8.0160 -7.9166 -7.8657 -7.8657 -7.8656 -7.7690 -7.7688 -7.7686 -7.5339 -7.5337 -7.5335 -7.5102 -7.5100 -7.5095 -7.2995 -7.2992 -7.2923 -7.2921 -7.1907 -7.1906 -7.1904 -7.1587 -7.1450 -7.1446 -7.1443 -7.1287 -7.1285 -7.1283 -7.0596 -7.0595 -7.0594 -7.0245 -6.8912 -6.8911 -6.8911 -6.8574 -6.8569 -6.7240 -6.7239 -6.7236 -6.6546 -6.5856 -6.5853 -6.5849 -6.4506 -6.2782 -6.2779 -6.2777 -6.2742 -6.2738 -6.2562 -6.2560 -6.2559 -6.2469 -6.2466 -6.2465 -6.2453 -6.2447 -6.2443 -6.1851 -6.1841 -6.1725 -6.1008 -6.1006 -6.1005 -6.0204 -6.0199 -6.0193 -5.9675 -5.9671 -5.9669 -5.8955 -5.8946 -5.8941 -5.8854 -5.8843 -5.7548 -5.7535 -5.7044 -5.6547 -5.6539 -5.6538 -5.6423 -5.6420 -5.6416 -5.6037 -5.6032 -5.6028 -5.5310 -5.5309 -5.5306 -5.4908 -5.4901 -5.4561 -5.4556 -5.4551 -5.3693 -5.3686 -5.3681 -5.3562 -5.3560 -5.3557 -5.3079 -5.3020 -5.3015 -5.3013 -5.2894 -5.2887 -5.2883 -5.2841 -5.2835 -5.0198 -5.0197 -5.0194 -4.8216 -4.8215 -4.8212 -4.6786 -4.6771 -4.6671 -4.6670 -4.6669 -4.6023 -4.6023 -4.5699 -4.5699 -4.5695 -4.5557 -4.5555 -4.5553 -4.4774 -4.4773 -4.4772 -4.4552 -4.4389 -4.4388 -4.3940 -4.3938 -4.3936 -4.3557 -4.3556 -4.3555 -4.3295 -4.3294 -4.3293 -4.2825 -4.2822 -4.2196 -4.2194 -4.2193 -4.1655 -4.1653 -4.1652 -4.1453 -4.0906 -4.0904 -4.0846 -4.0845 -4.0844 -4.0688 -4.0688 -4.0684 -4.0351 -4.0349 -4.0349 -4.0003 -4.0001 -3.9501 -3.9494 -3.9494 -3.9494 -3.9467 -3.9464 -3.9464 -3.9459 -3.9436 -3.9434 -3.8466 -3.8465 -3.8461 -3.8038 -3.8037 -3.8034 -3.7253 -3.7253 -3.7250 -3.7129 -3.6836 -3.5365 -3.5364 -3.5279 -3.5278 -3.5274 -3.3157 -2.9174 -2.9168 -2.9167 -2.6708 -2.6707 -2.6704 -2.5564 -1.8180 -1.8178 -1.8175 -1.3297 -1.1811 -1.1810 -1.1664 -1.1664 -1.1658 -1.0084 -1.0082 -1.0081 -0.5933 -0.4362 -0.4338 -0.4321 -0.3126 -0.3077 0.3732 0.3738 0.3740 the Fermi energy is -3.4981 ev ! total energy = -12580.14529991 Ry Harris-Foulkes estimate = -12580.14530011 Ry estimated scf accuracy < 0.00000022 Ry total all-electron energy = -383496.216466 Ry The total energy is the sum of the following terms: one-electron contribution = -16558.77575879 Ry hartree contribution = 8600.12555375 Ry xc contribution = -1230.08906853 Ry ewald contribution = 6365.67566951 Ry one-center paw contrib. = -9755.98767486 Ry smearing contrib. (-TS) = -1.09402100 Ry convergence has been achieved in 18 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.299E-04 0.000E+00 atom 1 type 1 force = 0.00014890 0.00023543 -0.00009399 atom 2 type 1 force = -0.00030792 -0.00039595 -0.00110698 atom 3 type 1 force = -0.00020773 0.00034924 0.00007226 atom 4 type 1 force = 0.00037764 -0.00004715 -0.00006545 atom 5 type 1 force = -0.00036166 -0.00003406 0.00023301 atom 6 type 1 force = 0.00093161 -0.00068546 -0.00055712 atom 7 type 1 force = 0.00027107 -0.00025428 0.00002043 atom 8 type 1 force = -0.00026746 0.00096990 -0.00053922 atom 9 type 1 force = -0.00011960 0.00005139 -0.00030615 atom 10 type 1 force = -0.00010555 -0.00027084 0.00014068 atom 11 type 1 force = -0.00005910 -0.00000532 0.00012126 atom 12 type 1 force = -0.00016937 -0.00033167 -0.00009163 atom 13 type 1 force = 0.00010092 -0.00022697 -0.00022907 atom 14 type 1 force = -0.00002135 0.00008055 0.00011876 atom 15 type 1 force = 0.00003172 0.00012799 -0.00009560 atom 16 type 1 force = -0.00015735 0.00006601 0.00034787 atom 17 type 1 force = 0.00001264 0.00014480 -0.00030083 atom 18 type 1 force = 0.00098197 0.00070638 -0.00002607 atom 19 type 1 force = -0.00018209 -0.00016886 -0.00028009 atom 20 type 1 force = 0.00027721 -0.00000646 0.00018541 atom 21 type 1 force = -0.00112991 -0.00054260 0.00001962 atom 22 type 1 force = 0.00006557 -0.00013097 0.00035118 atom 23 type 1 force = -0.00007948 -0.00003632 -0.00007850 atom 24 type 1 force = 0.00010193 -0.00019008 -0.00036989 atom 25 type 1 force = -0.00001734 0.00008156 -0.00003603 atom 26 type 1 force = -0.00093595 0.00062523 0.00039450 atom 27 type 1 force = 0.00030339 0.00019679 0.00020983 atom 28 type 1 force = -0.00008234 0.00018712 -0.00011211 atom 29 type 1 force = 0.00009149 -0.00001414 0.00022996 atom 30 type 1 force = -0.00025088 0.00022954 -0.00010426 atom 31 type 1 force = 0.00032392 -0.00102607 0.00071944 atom 32 type 1 force = 0.00015697 0.00021583 -0.00027259 atom 33 type 1 force = 0.00042667 0.00002852 -0.00009245 atom 34 type 1 force = -0.00019136 0.00023596 0.00031189 atom 35 type 1 force = 0.00018040 -0.00032109 0.00000631 atom 36 type 1 force = 0.00035924 0.00040688 0.00110372 atom 37 type 1 force = -0.00018388 -0.00029202 0.00004240 atom 38 type 1 force = -0.00031294 0.00004118 0.00012950 Total force = 0.003940 Total SCF correction = 0.001443 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 8 number of bfgs steps = 7 energy old = -12580.1451771812 Ry energy new = -12580.1452999100 Ry CASE: energy _new < energy _old new trust radius = 0.0024146219 bohr new conv_thr = 0.0000001130 Ry ATOMIC_POSITIONS (angstrom) Pd -1.708091815 0.893706863 3.781024760 Pd 0.939593646 0.967771879 3.113218839 Pd 3.540830347 0.993123647 2.279868906 Pd -0.170510745 -1.349977032 4.039804878 Pd 2.452249096 -1.300274566 3.289411716 Pd -2.501361689 1.818584162 1.336476868 Pd 2.005342379 3.233736000 2.021476441 Pd 0.654530334 -2.786550247 1.867468332 Pd -3.523324829 -0.520866484 2.308439533 Pd -0.620836981 3.184048629 2.772489174 Pd -0.903869064 -0.474539865 1.569002018 Pd 3.262934245 -2.665178453 1.065927841 Pd -1.985851998 -2.764509566 2.567357568 Pd 1.737667714 -0.424445372 0.813385513 Pd 0.191143566 1.832314306 0.553258147 Pd -1.175994056 -4.127559781 0.346633823 Pd 4.351840226 -0.371835612 0.056442555 Pd -2.786263486 -1.935883977 0.090798281 Pd -1.347544844 4.062745037 0.290240348 Pd 1.450007924 -4.077809553 -0.404680228 Pd 2.889354348 1.920686871 -0.205049698 Pd -4.248899281 0.356655537 -0.170970762 Pd -0.088078238 -1.847426360 -0.667642069 Pd 1.278754813 4.112411110 -0.460867374 Pd -1.634711887 0.409346464 -0.927948729 Pd 2.604219082 -1.833716748 -1.450800431 Pd -3.160369545 2.650185500 -1.180633782 Pd 1.007031560 0.459350917 -1.683365495 Pd 3.626452310 0.505749072 -2.422657687 Pd -1.902182918 -3.248984106 -2.135765188 Pd -0.551697352 2.771482734 -1.981948362 Pd 0.723861608 -3.199043764 -2.886920052 Pd -2.349501925 1.285117581 -3.404215302 Pd 2.088854522 2.749304251 -2.681444350 Pd -3.437815292 -1.008494611 -2.394411677 Pd -0.836557993 -0.983069090 -3.227674561 Pd 1.811219615 -0.908789508 -3.895263989 Pd 0.273446423 1.334724557 -4.154177268 Writing output data file QE.save Check: negative starting charge= -0.000458 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.000458 negative rho (up, down): 0.320E-04 0.000E+00 total cpu time spent up to now is 19997.4 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 1.0 negative rho (up, down): 0.309E-04 0.000E+00 total cpu time spent up to now is 20190.0 secs total energy = -12580.14525277 Ry Harris-Foulkes estimate = -12580.14532572 Ry estimated scf accuracy < 0.00010022 Ry iteration # 2 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 4.0 negative rho (up, down): 0.310E-04 0.000E+00 total cpu time spent up to now is 20319.8 secs total energy = -12580.14470409 Ry Harris-Foulkes estimate = -12580.14592748 Ry estimated scf accuracy < 0.02138747 Ry iteration # 3 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 3.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 20446.6 secs total energy = -12580.14523584 Ry Harris-Foulkes estimate = -12580.14540499 Ry estimated scf accuracy < 0.00313975 Ry iteration # 4 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 3.0 negative rho (up, down): 0.313E-04 0.000E+00 total cpu time spent up to now is 20562.9 secs total energy = -12580.14531569 Ry Harris-Foulkes estimate = -12580.14532410 Ry estimated scf accuracy < 0.00007234 Ry iteration # 5 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 negative rho (up, down): 0.311E-04 0.000E+00 total cpu time spent up to now is 20677.6 secs total energy = -12580.14531976 Ry Harris-Foulkes estimate = -12580.14532149 Ry estimated scf accuracy < 0.00001200 Ry iteration # 6 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 2.0 negative rho (up, down): 0.308E-04 0.000E+00 total cpu time spent up to now is 20793.0 secs total energy = -12580.14531906 Ry Harris-Foulkes estimate = -12580.14532308 Ry estimated scf accuracy < 0.00008290 Ry iteration # 7 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 1.0 negative rho (up, down): 0.306E-04 0.000E+00 total cpu time spent up to now is 20907.6 secs total energy = -12580.14532081 Ry Harris-Foulkes estimate = -12580.14532161 Ry estimated scf accuracy < 0.00000668 Ry iteration # 8 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 1.0 negative rho (up, down): 0.302E-04 0.000E+00 total cpu time spent up to now is 21022.5 secs total energy = -12580.14532106 Ry Harris-Foulkes estimate = -12580.14532152 Ry estimated scf accuracy < 0.00000350 Ry iteration # 9 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.21E-10, avg # of iterations = 2.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 21138.0 secs total energy = -12580.14532116 Ry Harris-Foulkes estimate = -12580.14532161 Ry estimated scf accuracy < 0.00000394 Ry iteration # 10 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.21E-10, avg # of iterations = 1.0 negative rho (up, down): 0.301E-04 0.000E+00 total cpu time spent up to now is 21253.0 secs total energy = -12580.14532130 Ry Harris-Foulkes estimate = -12580.14532141 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 21367.8 secs total energy = -12580.14532131 Ry Harris-Foulkes estimate = -12580.14532143 Ry estimated scf accuracy < 0.00000232 Ry iteration # 12 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 21482.6 secs total energy = -12580.14532127 Ry Harris-Foulkes estimate = -12580.14532147 Ry estimated scf accuracy < 0.00000235 Ry iteration # 13 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 21597.4 secs total energy = -12580.14532116 Ry Harris-Foulkes estimate = -12580.14532161 Ry estimated scf accuracy < 0.00000969 Ry iteration # 14 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 21712.5 secs total energy = -12580.14532136 Ry Harris-Foulkes estimate = -12580.14532143 Ry estimated scf accuracy < 0.00000078 Ry iteration # 15 ecut= 50.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 negative rho (up, down): 0.300E-04 0.000E+00 total cpu time spent up to now is 21825.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (191162 PWs) bands (ev): -9.1860 -8.1864 -8.1861 -8.1859 -8.1322 -8.0201 -8.0200 -7.9191 -7.8681 -7.8681 -7.8681 -7.7718 -7.7717 -7.7715 -7.5373 -7.5371 -7.5371 -7.5142 -7.5140 -7.5138 -7.3035 -7.3032 -7.2951 -7.2949 -7.1938 -7.1937 -7.1935 -7.1601 -7.1475 -7.1471 -7.1470 -7.1316 -7.1314 -7.1312 -7.0618 -7.0617 -7.0616 -7.0263 -6.8931 -6.8931 -6.8931 -6.8597 -6.8593 -6.7268 -6.7268 -6.7266 -6.6558 -6.5874 -6.5870 -6.5868 -6.4520 -6.2798 -6.2796 -6.2793 -6.2756 -6.2752 -6.2575 -6.2573 -6.2572 -6.2484 -6.2482 -6.2481 -6.2468 -6.2463 -6.2459 -6.1871 -6.1861 -6.1733 -6.1019 -6.1018 -6.1017 -6.0214 -6.0208 -6.0203 -5.9686 -5.9682 -5.9680 -5.8966 -5.8956 -5.8952 -5.8862 -5.8852 -5.7573 -5.7560 -5.7068 -5.6554 -5.6546 -5.6545 -5.6444 -5.6442 -5.6438 -5.6051 -5.6046 -5.6042 -5.5327 -5.5325 -5.5323 -5.4930 -5.4922 -5.4570 -5.4566 -5.4560 -5.3708 -5.3703 -5.3698 -5.3576 -5.3574 -5.3571 -5.3113 -5.3032 -5.3029 -5.3027 -5.2902 -5.2894 -5.2891 -5.2850 -5.2844 -5.0211 -5.0209 -5.0206 -4.8228 -4.8228 -4.8225 -4.6790 -4.6774 -4.6673 -4.6672 -4.6671 -4.6023 -4.6023 -4.5703 -4.5702 -4.5698 -4.5553 -4.5552 -4.5550 -4.4776 -4.4776 -4.4775 -4.4556 -4.4391 -4.4390 -4.3942 -4.3939 -4.3938 -4.3556 -4.3555 -4.3554 -4.3293 -4.3292 -4.3291 -4.2824 -4.2821 -4.2195 -4.2194 -4.2192 -4.1656 -4.1655 -4.1654 -4.1453 -4.0905 -4.0903 -4.0845 -4.0844 -4.0843 -4.0688 -4.0688 -4.0684 -4.0347 -4.0346 -4.0345 -4.0003 -4.0002 -3.9502 -3.9488 -3.9487 -3.9487 -3.9461 -3.9460 -3.9460 -3.9455 -3.9428 -3.9427 -3.8461 -3.8460 -3.8456 -3.8035 -3.8034 -3.8032 -3.7249 -3.7249 -3.7246 -3.7125 -3.6832 -3.5357 -3.5356 -3.5277 -3.5277 -3.5273 -3.3149 -2.9170 -2.9163 -2.9162 -2.6706 -2.6705 -2.6703 -2.5558 -1.8180 -1.8177 -1.8175 -1.3291 -1.1805 -1.1804 -1.1655 -1.1654 -1.1648 -1.0073 -1.0072 -1.0070 -0.5919 -0.4360 -0.4337 -0.4319 -0.3122 -0.3073 0.3742 0.3747 0.3750 the Fermi energy is -3.4978 ev ! total energy = -12580.14532137 Ry Harris-Foulkes estimate = -12580.14532140 Ry estimated scf accuracy < 0.00000004 Ry total all-electron energy = -383496.216487 Ry The total energy is the sum of the following terms: one-electron contribution = -16563.96214088 Ry hartree contribution = 8602.71581216 Ry xc contribution = -1230.09962017 Ry ewald contribution = 6368.28381362 Ry one-center paw contrib. = -9755.98945275 Ry smearing contrib. (-TS) = -1.09373335 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.300E-04 0.000E+00 atom 1 type 1 force = 0.00000313 0.00029016 0.00017091 atom 2 type 1 force = -0.00027795 -0.00028373 -0.00084211 atom 3 type 1 force = 0.00008174 0.00032383 0.00017712 atom 4 type 1 force = 0.00026012 -0.00009428 0.00018482 atom 5 type 1 force = -0.00013271 -0.00011366 0.00034646 atom 6 type 1 force = 0.00072024 -0.00052568 -0.00038036 atom 7 type 1 force = 0.00034377 0.00000859 0.00021796 atom 8 type 1 force = -0.00019909 0.00076231 -0.00048791 atom 9 type 1 force = -0.00029989 0.00002305 -0.00009072 atom 10 type 1 force = -0.00016737 -0.00002315 0.00035248 atom 11 type 1 force = 0.00017563 0.00007963 -0.00031311 atom 12 type 1 force = 0.00005990 -0.00037663 -0.00006586 atom 13 type 1 force = -0.00004151 -0.00034130 -0.00006905 atom 14 type 1 force = -0.00038532 0.00008339 -0.00015928 atom 15 type 1 force = -0.00004449 -0.00040280 -0.00013318 atom 16 type 1 force = -0.00020316 -0.00014300 0.00029903 atom 17 type 1 force = 0.00025441 0.00006755 -0.00026711 atom 18 type 1 force = 0.00078715 0.00053644 -0.00002999 atom 19 type 1 force = -0.00030639 0.00014990 -0.00016070 atom 20 type 1 force = 0.00031882 -0.00017274 0.00016180 atom 21 type 1 force = -0.00076867 -0.00051184 0.00001303 atom 22 type 1 force = -0.00020211 -0.00009724 0.00026125 atom 23 type 1 force = -0.00002548 0.00040269 0.00013155 atom 24 type 1 force = 0.00017329 0.00018481 -0.00031169 atom 25 type 1 force = 0.00034466 -0.00010892 0.00017206 atom 26 type 1 force = -0.00068728 0.00052620 0.00036488 atom 27 type 1 force = 0.00000924 0.00034110 0.00006692 atom 28 type 1 force = -0.00023577 -0.00009808 0.00030710 atom 29 type 1 force = 0.00035286 -0.00003591 0.00007626 atom 30 type 1 force = -0.00033202 0.00003624 -0.00017288 atom 31 type 1 force = 0.00016249 -0.00078651 0.00048783 atom 32 type 1 force = 0.00017272 0.00001751 -0.00035366 atom 33 type 1 force = 0.00016121 0.00009978 -0.00030459 atom 34 type 1 force = 0.00003598 0.00035548 0.00002620 atom 35 type 1 force = -0.00004564 -0.00031195 -0.00014336 atom 36 type 1 force = 0.00022378 0.00031645 0.00085902 atom 37 type 1 force = -0.00000968 -0.00028632 -0.00018089 atom 38 type 1 force = -0.00027660 0.00010866 -0.00021022 Total force = 0.003366 Total SCF correction = 0.000863 SCF correction compared to forces is large: reduce conv_thr to get better values bfgs converged in 9 scf cycles and 8 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -12580.1453213691 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) Pd -1.708091815 0.893706863 3.781024760 Pd 0.939593646 0.967771879 3.113218839 Pd 3.540830347 0.993123647 2.279868906 Pd -0.170510745 -1.349977032 4.039804878 Pd 2.452249096 -1.300274566 3.289411716 Pd -2.501361689 1.818584162 1.336476868 Pd 2.005342379 3.233736000 2.021476441 Pd 0.654530334 -2.786550247 1.867468332 Pd -3.523324829 -0.520866484 2.308439533 Pd -0.620836981 3.184048629 2.772489174 Pd -0.903869064 -0.474539865 1.569002018 Pd 3.262934245 -2.665178453 1.065927841 Pd -1.985851998 -2.764509566 2.567357568 Pd 1.737667714 -0.424445372 0.813385513 Pd 0.191143566 1.832314306 0.553258147 Pd -1.175994056 -4.127559781 0.346633823 Pd 4.351840226 -0.371835612 0.056442555 Pd -2.786263486 -1.935883977 0.090798281 Pd -1.347544844 4.062745037 0.290240348 Pd 1.450007924 -4.077809553 -0.404680228 Pd 2.889354348 1.920686871 -0.205049698 Pd -4.248899281 0.356655537 -0.170970762 Pd -0.088078238 -1.847426360 -0.667642069 Pd 1.278754813 4.112411110 -0.460867374 Pd -1.634711887 0.409346464 -0.927948729 Pd 2.604219082 -1.833716748 -1.450800431 Pd -3.160369545 2.650185500 -1.180633782 Pd 1.007031560 0.459350917 -1.683365495 Pd 3.626452310 0.505749072 -2.422657687 Pd -1.902182918 -3.248984106 -2.135765188 Pd -0.551697352 2.771482734 -1.981948362 Pd 0.723861608 -3.199043764 -2.886920052 Pd -2.349501925 1.285117581 -3.404215302 Pd 2.088854522 2.749304251 -2.681444350 Pd -3.437815292 -1.008494611 -2.394411677 Pd -0.836557993 -0.983069090 -3.227674561 Pd 1.811219615 -0.908789508 -3.895263989 Pd 0.273446423 1.334724557 -4.154177268 End final coordinates Writing output data file QE.save init_run : 70.88s CPU 74.49s WALL ( 1 calls) electrons : 19166.30s CPU 20196.41s WALL ( 9 calls) update_pot : 38.81s CPU 44.35s WALL ( 8 calls) forces : 1199.71s CPU 1213.11s WALL ( 9 calls) Called by init_run: wfcinit : 12.39s CPU 14.57s WALL ( 1 calls) potinit : 2.92s CPU 3.30s WALL ( 1 calls) Called by electrons: c_bands : 3598.06s CPU 4185.65s WALL ( 172 calls) sum_band : 6464.00s CPU 6657.08s WALL ( 172 calls) v_of_rho : 277.31s CPU 320.89s WALL ( 178 calls) newd : 8842.36s CPU 8983.53s WALL ( 178 calls) mix_rho : 101.93s CPU 113.08s WALL ( 172 calls) Called by c_bands: init_us_2 : 25.25s CPU 25.75s WALL ( 345 calls) regterg : 3452.81s CPU 4039.65s WALL ( 172 calls) Called by *egterg: h_psi : 2723.63s CPU 3253.36s WALL ( 525 calls) s_psi : 199.89s CPU 200.78s WALL ( 525 calls) g_psi : 8.00s CPU 8.04s WALL ( 352 calls) rdiaghg : 58.14s CPU 58.35s WALL ( 513 calls) Called by h_psi: add_vuspsi : 202.03s CPU 202.98s WALL ( 525 calls) General routines calbec : 316.52s CPU 329.49s WALL ( 733 calls) fft : 366.86s CPU 459.59s WALL ( 2931 calls) ffts : 10.25s CPU 13.16s WALL ( 350 calls) fftw : 2268.25s CPU 2887.04s WALL ( 109792 calls) interpolate : 59.60s CPU 74.08s WALL ( 350 calls) Parallel routines fft_scatter : 439.24s CPU 898.53s WALL ( 113073 calls) PAW routines PAW_pot : 106.17s CPU 110.69s WALL ( 178 calls) PAW_ddot : 40.93s CPU 44.28s WALL ( 5052 calls) PWSCF : 5h48m CPU 6h 6m WALL This run was terminated on: 23:15:22 14Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=