Program PWSCF v.5.0.1 starts on 5Feb2013 at 10:54:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors R & G space division: proc/pool = 8 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 Reading input from QE_1.in 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 2687 2687 671 296796 296796 37092 Max 2690 2690 674 296804 296804 37102 Sum 21505 21505 5385 2374397 2374397 296771 Tot 10753 10753 2693 bravais-lattice index = 0 lattice parameter (alat) = 35.0600 a.u. unit-cell volume = 43095.8782 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 1 number of electrons = 90.00 number of Kohn-Sham states= 54 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 220.0000 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)= 0.000000 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) = ( 0.0499923 0.0273863 0.1029846 ) 2 Pd tau( 2) = ( -0.0170900 0.1462738 0.1305544 ) 3 Pd tau( 3) = ( 0.1780886 0.0629185 0.0590271 ) 4 Pd tau( 4) = ( -0.0050892 -0.0535930 0.0039744 ) 5 Pd tau( 5) = ( 0.1286551 -0.0648525 0.0344360 ) 6 Pd tau( 6) = ( 0.0772880 0.1570323 0.0310783 ) 7 Pd tau( 7) = ( -0.0392768 0.0812208 0.0095172 ) 8 Pd tau( 8) = ( 0.1166527 0.1350142 0.1610160 ) 9 Pd tau( 9) = ( 0.0843370 0.0396171 -0.0432832 ) 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: 1187199 G-vectors FFT dimensions: ( 180, 180, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 15.29 Mb ( 18551, 54) NL pseudopotentials 45.86 Mb ( 18551, 162) Each V/rho on FFT grid 11.37 Mb ( 745200) Each G-vector array 1.13 Mb ( 148402) G-vector shells 0.04 Mb ( 5656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.57 Mb ( 18551, 216) Each subspace H/S matrix 0.36 Mb ( 216, 216) Each matrix 0.07 Mb ( 162, 54) Arrays for rho mixing 90.97 Mb ( 745200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.002089 starting charge 89.99530, renormalised to 90.00000 negative rho (up, down): 0.209E-02 0.000E+00 Starting wfc are 81 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 9.5 secs Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.0 negative rho (up, down): 0.139E-02 0.000E+00 total cpu time spent up to now is 30.4 secs total energy = -2978.89444418 Ry Harris-Foulkes estimate = -2979.26071472 Ry estimated scf accuracy < 0.66100610 Ry iteration # 2 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 3.0 negative rho (up, down): 0.124E-02 0.000E+00 total cpu time spent up to now is 44.6 secs total energy = -2978.92307973 Ry Harris-Foulkes estimate = -2979.08040083 Ry estimated scf accuracy < 0.31062789 Ry iteration # 3 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 3.0 negative rho (up, down): 0.118E-02 0.000E+00 total cpu time spent up to now is 58.7 secs total energy = -2978.65815768 Ry Harris-Foulkes estimate = -2979.34546529 Ry estimated scf accuracy < 7.61153280 Ry iteration # 4 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 2.0 negative rho (up, down): 0.115E-02 0.000E+00 total cpu time spent up to now is 72.3 secs total energy = -2978.96640403 Ry Harris-Foulkes estimate = -2979.12265082 Ry estimated scf accuracy < 1.60323607 Ry iteration # 5 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 2.0 negative rho (up, down): 0.112E-02 0.000E+00 total cpu time spent up to now is 85.3 secs total energy = -2979.03320967 Ry Harris-Foulkes estimate = -2979.06235816 Ry estimated scf accuracy < 0.20199333 Ry iteration # 6 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 1.0 negative rho (up, down): 0.107E-02 0.000E+00 total cpu time spent up to now is 98.4 secs total energy = -2979.04539428 Ry Harris-Foulkes estimate = -2979.05270013 Ry estimated scf accuracy < 0.06593740 Ry iteration # 7 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.33E-05, avg # of iterations = 1.0 negative rho (up, down): 0.103E-02 0.000E+00 total cpu time spent up to now is 111.5 secs total energy = -2979.04710115 Ry Harris-Foulkes estimate = -2979.05206440 Ry estimated scf accuracy < 0.03789591 Ry iteration # 8 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.0 negative rho (up, down): 0.988E-03 0.000E+00 total cpu time spent up to now is 124.7 secs total energy = -2979.04854638 Ry Harris-Foulkes estimate = -2979.05107735 Ry estimated scf accuracy < 0.01401410 Ry iteration # 9 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 4.0 negative rho (up, down): 0.969E-03 0.000E+00 total cpu time spent up to now is 138.3 secs total energy = -2979.04885087 Ry Harris-Foulkes estimate = -2979.05108395 Ry estimated scf accuracy < 0.01801070 Ry iteration # 10 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.0 negative rho (up, down): 0.977E-03 0.000E+00 total cpu time spent up to now is 151.6 secs total energy = -2979.04972565 Ry Harris-Foulkes estimate = -2979.05011302 Ry estimated scf accuracy < 0.00160981 Ry iteration # 11 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 4.0 negative rho (up, down): 0.957E-03 0.000E+00 total cpu time spent up to now is 165.7 secs total energy = -2979.04984928 Ry Harris-Foulkes estimate = -2979.05016836 Ry estimated scf accuracy < 0.00209437 Ry iteration # 12 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.0 negative rho (up, down): 0.957E-03 0.000E+00 total cpu time spent up to now is 179.1 secs total energy = -2979.05001485 Ry Harris-Foulkes estimate = -2979.05003589 Ry estimated scf accuracy < 0.00007744 Ry iteration # 13 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 4.0 negative rho (up, down): 0.955E-03 0.000E+00 total cpu time spent up to now is 194.4 secs total energy = -2979.05002083 Ry Harris-Foulkes estimate = -2979.05005137 Ry estimated scf accuracy < 0.00016869 Ry iteration # 14 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 1.0 negative rho (up, down): 0.955E-03 0.000E+00 total cpu time spent up to now is 207.7 secs total energy = -2979.05003243 Ry Harris-Foulkes estimate = -2979.05004202 Ry estimated scf accuracy < 0.00006059 Ry iteration # 15 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.73E-08, avg # of iterations = 1.0 negative rho (up, down): 0.952E-03 0.000E+00 total cpu time spent up to now is 220.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (148386 PWs) bands (ev): -8.8324 -8.4515 -8.1905 -8.1194 -8.0945 -7.7794 -7.5821 -7.5712 -7.5598 -7.4499 -7.2297 -7.2161 -7.1569 -7.0128 -6.7759 -6.7477 -6.6011 -6.5861 -6.3967 -6.1907 -6.0727 -5.7468 -5.7377 -5.6798 -5.6561 -5.4399 -5.2727 -5.2521 -5.2082 -5.1775 -5.0928 -5.0717 -4.9661 -4.9657 -4.8618 -4.8098 -4.7240 -4.7081 -4.6392 -4.4917 -4.3970 -4.3917 -4.3592 -4.2622 -4.1952 -4.1422 -4.1115 -3.8671 -3.3769 -2.3300 -2.1833 -1.7815 -1.6203 -1.2251 the Fermi energy is -3.9888 ev ! total energy = -2979.05003044 Ry Harris-Foulkes estimate = -2979.05003860 Ry estimated scf accuracy < 0.00000947 Ry total all-electron energy = -90827.593201 Ry The total energy is the sum of the following terms: one-electron contribution = -2127.63732331 Ry hartree contribution = 1138.52425095 Ry xc contribution = -291.57451382 Ry ewald contribution = 612.70776636 Ry one-center paw contrib. = -2310.77915802 Ry smearing contrib. (-TS) = -0.29105259 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.952E-03 0.000E+00 atom 1 type 1 force = -0.01342625 -0.03105321 0.04736175 atom 2 type 1 force = -0.04601954 0.02524263 0.03246060 atom 3 type 1 force = 0.06220440 0.00353992 0.00038658 atom 4 type 1 force = -0.04198645 -0.04386669 -0.01098284 atom 5 type 1 force = 0.03446750 -0.04988744 0.00649949 atom 6 type 1 force = 0.01254364 0.05737728 -0.03420174 atom 7 type 1 force = -0.05483959 0.01290844 -0.02624523 atom 8 type 1 force = 0.03150675 0.01810121 0.04970117 atom 9 type 1 force = 0.01554954 0.00763786 -0.06497978 Total force = 0.188150 Total SCF correction = 0.010091 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -2979.0500304359 Ry new trust radius = 0.0679650904 bohr new conv_thr = 0.0000100000 Ry ATOMIC_POSITIONS (angstrom) Pd 0.920399357 0.491663509 1.935731026 Pd -0.341422404 2.727169584 2.439346961 Pd 3.336987492 1.169196555 1.095332171 Pd -0.116638225 -1.017522185 0.067925894 Pd 2.405171964 -1.229605425 0.642329179 Pd 1.440559211 2.943775497 0.558495061 Pd -0.757720920 1.513716095 0.162683780 Pd 2.180925623 2.514490549 3.013623567 Pd 1.572928133 0.739055053 -0.837416600 Check: negative starting charge= -0.002089 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.002033 negative rho (up, down): 0.108E-02 0.000E+00 total cpu time spent up to now is 234.4 secs Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 negative rho (up, down): 0.936E-03 0.000E+00 total cpu time spent up to now is 255.3 secs total energy = -2978.97425966 Ry Harris-Foulkes estimate = -2980.79372032 Ry estimated scf accuracy < 0.11924932 Ry iteration # 2 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 4.0 negative rho (up, down): 0.925E-03 0.000E+00 total cpu time spent up to now is 271.6 secs total energy = -2979.00510831 Ry Harris-Foulkes estimate = -2979.11888049 Ry estimated scf accuracy < 0.37337426 Ry iteration # 3 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.0 negative rho (up, down): 0.922E-03 0.000E+00 total cpu time spent up to now is 285.9 secs total energy = -2979.03485802 Ry Harris-Foulkes estimate = -2979.10034275 Ry estimated scf accuracy < 0.61648333 Ry iteration # 4 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 2.0 negative rho (up, down): 0.924E-03 0.000E+00 total cpu time spent up to now is 301.7 secs total energy = -2979.06851820 Ry Harris-Foulkes estimate = -2979.06720877 Ry estimated scf accuracy < 0.01031012 Ry iteration # 5 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 4.0 negative rho (up, down): 0.110E-02 0.000E+00 total cpu time spent up to now is 320.0 secs total energy = -2978.92763018 Ry Harris-Foulkes estimate = -2979.07108060 Ry estimated scf accuracy < 0.05955903 Ry iteration # 6 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 5.0 negative rho (up, down): 0.345E-02 0.000E+00 total cpu time spent up to now is 343.4 secs total energy = -2978.89752896 Ry Harris-Foulkes estimate = -2979.24593368 Ry estimated scf accuracy < 6.94382137 Ry iteration # 7 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 6.0 negative rho (up, down): 0.990E-03 0.000E+00 total cpu time spent up to now is 367.7 secs total energy = -2978.96713261 Ry Harris-Foulkes estimate = -2979.13484858 Ry estimated scf accuracy < 1.97831063 Ry iteration # 8 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 4.0 negative rho (up, down): 0.942E-03 0.000E+00 total cpu time spent up to now is 390.7 secs total energy = -2979.06565709 Ry Harris-Foulkes estimate = -2979.08991744 Ry estimated scf accuracy < 0.24811062 Ry iteration # 9 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 3.0 negative rho (up, down): 0.932E-03 0.000E+00 total cpu time spent up to now is 409.7 secs total energy = -2979.07611610 Ry Harris-Foulkes estimate = -2979.07902964 Ry estimated scf accuracy < 0.02624252 Ry iteration # 10 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.0 negative rho (up, down): 0.901E-03 0.000E+00 total cpu time spent up to now is 426.4 secs total energy = -2979.07636143 Ry Harris-Foulkes estimate = -2979.07793707 Ry estimated scf accuracy < 0.00675991 Ry iteration # 11 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 3.0 negative rho (up, down): 0.900E-03 0.000E+00 total cpu time spent up to now is 444.2 secs total energy = -2979.07643284 Ry Harris-Foulkes estimate = -2979.07819671 Ry estimated scf accuracy < 0.01068219 Ry iteration # 12 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 461.3 secs total energy = -2979.07707541 Ry Harris-Foulkes estimate = -2979.07784394 Ry estimated scf accuracy < 0.00348357 Ry iteration # 13 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 2.0 negative rho (up, down): 0.904E-03 0.000E+00 total cpu time spent up to now is 478.4 secs total energy = -2979.07731575 Ry Harris-Foulkes estimate = -2979.07751362 Ry estimated scf accuracy < 0.00024064 Ry iteration # 14 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 4.0 negative rho (up, down): 0.905E-03 0.000E+00 total cpu time spent up to now is 499.6 secs total energy = -2979.07702960 Ry Harris-Foulkes estimate = -2979.07799224 Ry estimated scf accuracy < 0.00744054 Ry iteration # 15 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 negative rho (up, down): 0.905E-03 0.000E+00 total cpu time spent up to now is 519.9 secs total energy = -2979.07751297 Ry Harris-Foulkes estimate = -2979.07753303 Ry estimated scf accuracy < 0.00011001 Ry iteration # 16 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 1.0 negative rho (up, down): 0.904E-03 0.000E+00 total cpu time spent up to now is 536.9 secs total energy = -2979.07751591 Ry Harris-Foulkes estimate = -2979.07753002 Ry estimated scf accuracy < 0.00008577 Ry iteration # 17 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.53E-08, avg # of iterations = 1.0 negative rho (up, down): 0.905E-03 0.000E+00 total cpu time spent up to now is 555.5 secs total energy = -2979.07752037 Ry Harris-Foulkes estimate = -2979.07752379 Ry estimated scf accuracy < 0.00001726 Ry iteration # 18 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 3.0 negative rho (up, down): 0.905E-03 0.000E+00 total cpu time spent up to now is 572.5 secs total energy = -2979.07752108 Ry Harris-Foulkes estimate = -2979.07752510 Ry estimated scf accuracy < 0.00002786 Ry iteration # 19 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 1.0 negative rho (up, down): 0.905E-03 0.000E+00 total cpu time spent up to now is 589.1 secs total energy = -2979.07752145 Ry Harris-Foulkes estimate = -2979.07752619 Ry estimated scf accuracy < 0.00005035 Ry iteration # 20 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 1.0 negative rho (up, down): 0.906E-03 0.000E+00 total cpu time spent up to now is 604.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (148386 PWs) bands (ev): -8.6014 -8.1925 -7.9439 -7.8776 -7.8530 -7.5670 -7.3812 -7.3681 -7.3675 -7.2530 -7.0797 -7.0528 -6.9938 -6.8750 -6.6263 -6.6019 -6.4814 -6.4584 -6.3106 -6.0620 -5.9952 -5.6619 -5.6608 -5.5999 -5.5702 -5.3670 -5.2311 -5.2039 -5.1594 -5.1218 -5.0589 -5.0108 -4.9658 -4.9404 -4.8503 -4.8064 -4.7405 -4.6951 -4.6554 -4.5040 -4.4125 -4.4043 -4.3736 -4.2900 -4.2249 -4.1422 -4.1400 -3.8676 -3.3753 -2.3428 -2.1809 -1.7973 -1.6476 -1.2571 the Fermi energy is -3.9983 ev ! total energy = -2979.07752266 Ry Harris-Foulkes estimate = -2979.07752402 Ry estimated scf accuracy < 0.00000148 Ry total all-electron energy = -90827.620694 Ry The total energy is the sum of the following terms: one-electron contribution = -2092.01477349 Ry hartree contribution = 1120.93636722 Ry xc contribution = -291.41759909 Ry ewald contribution = 594.45912154 Ry one-center paw contrib. = -2310.74597832 Ry smearing contrib. (-TS) = -0.29466052 Ry convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.906E-03 0.000E+00 atom 1 type 1 force = -0.00740646 -0.01640084 0.02548515 atom 2 type 1 force = -0.02547732 0.01547701 0.01917876 atom 3 type 1 force = 0.03566964 0.00224404 -0.00004920 atom 4 type 1 force = -0.02325364 -0.02614497 -0.00750143 atom 5 type 1 force = 0.01959973 -0.03007920 0.00221250 atom 6 type 1 force = 0.00642026 0.03385023 -0.01626072 atom 7 type 1 force = -0.03098101 0.00778274 -0.01513002 atom 8 type 1 force = 0.01692635 0.01242014 0.02943110 atom 9 type 1 force = 0.00850246 0.00085086 -0.03736614 Total force = 0.107510 Total SCF correction = 0.005537 number of scf cycles = 2 number of bfgs steps = 1 energy old = -707.9954448812 Ry energy new = -2979.0775226606 Ry CASE: energy _new < energy _old new trust radius = 0.0851458939 bohr new conv_thr = 0.0000037366 Ry ATOMIC_POSITIONS (angstrom) Pd 0.911749890 0.472289026 1.965882503 Pd -0.372056437 2.745464201 2.461707403 Pd 3.378714749 1.171889592 1.095044817 Pd -0.144720169 -1.048374698 0.059189629 Pd 2.429087988 -1.265478892 0.645468200 Pd 1.448095310 2.983507387 0.538783443 Pd -0.794791398 1.523006699 0.144471164 Pd 2.202112504 2.528912378 3.048806419 Pd 1.582997791 0.740723539 -0.881302536 Check: negative starting charge= -0.002033 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.002080 negative rho (up, down): 0.123E-02 0.000E+00 total cpu time spent up to now is 625.9 secs Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 negative rho (up, down): 0.974E-03 0.000E+00 total cpu time spent up to now is 653.9 secs total energy = -2978.80498680 Ry Harris-Foulkes estimate = -2981.78454528 Ry estimated scf accuracy < 0.34671815 Ry iteration # 2 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 4.0 negative rho (up, down): 0.950E-03 0.000E+00 total cpu time spent up to now is 674.9 secs total energy = -2978.89209712 Ry Harris-Foulkes estimate = -2979.21870853 Ry estimated scf accuracy < 1.06576449 Ry iteration # 3 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 4.0 negative rho (up, down): 0.943E-03 0.000E+00 total cpu time spent up to now is 693.6 secs total energy = -2978.98499774 Ry Harris-Foulkes estimate = -2979.16449769 Ry estimated scf accuracy < 1.53849479 Ry iteration # 4 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 3.0 negative rho (up, down): 0.942E-03 0.000E+00 total cpu time spent up to now is 710.7 secs total energy = -2979.07232203 Ry Harris-Foulkes estimate = -2979.07795171 Ry estimated scf accuracy < 0.14856368 Ry iteration # 5 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 1.0 negative rho (up, down): 0.827E+00 0.000E+00 total cpu time spent up to now is 727.5 secs total energy = -2976.01839841 Ry Harris-Foulkes estimate = -2979.07550256 Ry estimated scf accuracy < 0.08761699 Ry iteration # 6 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap WARNING: 13 eigenvalues not converged in regterg ethr = 9.74E-05, avg # of iterations = 27.0 negative rho (up, down): 0.423E-05 0.000E+00 total cpu time spent up to now is 779.6 secs total energy = -2959.78054727 Ry Harris-Foulkes estimate = -3016.22692553 Ry estimated scf accuracy < 377.00273639 Ry iteration # 7 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 15.0 negative rho (up, down): 0.255E-04 0.000E+00 total cpu time spent up to now is 820.0 secs total energy = -2978.87566789 Ry Harris-Foulkes estimate = -2979.31533489 Ry estimated scf accuracy < 4.64108635 Ry iteration # 8 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 3.0 negative rho (up, down): 0.260E-01 0.000E+00 total cpu time spent up to now is 841.2 secs total energy = -2979.06111195 Ry Harris-Foulkes estimate = -2979.12494934 Ry estimated scf accuracy < 0.67298567 Ry iteration # 9 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 2.0 negative rho (up, down): 0.252E-01 0.000E+00 total cpu time spent up to now is 858.0 secs total energy = -2979.08728536 Ry Harris-Foulkes estimate = -2979.09937056 Ry estimated scf accuracy < 0.11960757 Ry iteration # 10 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 1.0 negative rho (up, down): 0.182E+00 0.000E+00 total cpu time spent up to now is 875.4 secs total energy = -2979.06077676 Ry Harris-Foulkes estimate = -2979.09528422 Ry estimated scf accuracy < 0.04173324 Ry iteration # 11 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 3.0 negative rho (up, down): 0.910E-01 0.000E+00 total cpu time spent up to now is 895.4 secs total energy = -2979.05188126 Ry Harris-Foulkes estimate = -2979.10325003 Ry estimated scf accuracy < 0.45077469 Ry iteration # 12 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 3.0 negative rho (up, down): 0.277E-01 0.000E+00 total cpu time spent up to now is 914.8 secs total energy = -2979.07894651 Ry Harris-Foulkes estimate = -2979.10656514 Ry estimated scf accuracy < 0.27658009 Ry iteration # 13 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 1.0 negative rho (up, down): 0.307E-01 0.000E+00 total cpu time spent up to now is 933.0 secs total energy = -2979.09084434 Ry Harris-Foulkes estimate = -2979.09241451 Ry estimated scf accuracy < 0.01228971 Ry iteration # 14 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.0 negative rho (up, down): 0.523E-02 0.000E+00 total cpu time spent up to now is 949.9 secs total energy = -2979.09021716 Ry Harris-Foulkes estimate = -2979.09237061 Ry estimated scf accuracy < 0.00697864 Ry iteration # 15 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.75E-06, avg # of iterations = 3.0 negative rho (up, down): 0.186E-01 0.000E+00 total cpu time spent up to now is 969.0 secs total energy = -2979.08810684 Ry Harris-Foulkes estimate = -2979.09643189 Ry estimated scf accuracy < 0.06617286 Ry iteration # 16 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.75E-06, avg # of iterations = 3.0 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 987.5 secs total energy = -2979.09275884 Ry Harris-Foulkes estimate = -2979.09357670 Ry estimated scf accuracy < 0.02753123 Ry iteration # 17 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.75E-06, avg # of iterations = 3.0 negative rho (up, down): 0.262E-02 0.000E+00 total cpu time spent up to now is 1007.7 secs total energy = -2979.08308087 Ry Harris-Foulkes estimate = -2979.09819520 Ry estimated scf accuracy < 0.11920993 Ry iteration # 18 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.75E-06, avg # of iterations = 4.0 negative rho (up, down): 0.123E-01 0.000E+00 total cpu time spent up to now is 1027.5 secs total energy = -2979.08817480 Ry Harris-Foulkes estimate = -2979.09533842 Ry estimated scf accuracy < 0.08310233 Ry iteration # 19 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.75E-06, avg # of iterations = 2.0 negative rho (up, down): 0.129E-01 0.000E+00 total cpu time spent up to now is 1045.5 secs total energy = -2979.09142071 Ry Harris-Foulkes estimate = -2979.09220490 Ry estimated scf accuracy < 0.00446217 Ry iteration # 20 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.96E-06, avg # of iterations = 3.0 negative rho (up, down): 0.920E-02 0.000E+00 total cpu time spent up to now is 1060.4 secs total energy = -2979.09167258 Ry Harris-Foulkes estimate = -2979.09216638 Ry estimated scf accuracy < 0.00299477 Ry iteration # 21 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 0.805E-02 0.000E+00 total cpu time spent up to now is 1073.5 secs total energy = -2979.09189740 Ry Harris-Foulkes estimate = -2979.09203933 Ry estimated scf accuracy < 0.00074648 Ry iteration # 22 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.29E-07, avg # of iterations = 2.0 negative rho (up, down): 0.455E-02 0.000E+00 total cpu time spent up to now is 1086.8 secs total energy = -2979.09196554 Ry Harris-Foulkes estimate = -2979.09204282 Ry estimated scf accuracy < 0.00073199 Ry iteration # 23 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 1.0 negative rho (up, down): 0.432E-02 0.000E+00 total cpu time spent up to now is 1100.0 secs total energy = -2979.09198051 Ry Harris-Foulkes estimate = -2979.09202486 Ry estimated scf accuracy < 0.00028864 Ry iteration # 24 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 1.0 negative rho (up, down): 0.331E-02 0.000E+00 total cpu time spent up to now is 1113.2 secs total energy = -2979.09197370 Ry Harris-Foulkes estimate = -2979.09202462 Ry estimated scf accuracy < 0.00037346 Ry iteration # 25 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 1.0 negative rho (up, down): 0.846E-03 0.000E+00 total cpu time spent up to now is 1126.4 secs total energy = -2979.09194472 Ry Harris-Foulkes estimate = -2979.09205362 Ry estimated scf accuracy < 0.00087930 Ry iteration # 26 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 2.0 negative rho (up, down): 0.378E-02 0.000E+00 total cpu time spent up to now is 1139.7 secs total energy = -2979.09194124 Ry Harris-Foulkes estimate = -2979.09202915 Ry estimated scf accuracy < 0.00056150 Ry iteration # 27 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 2.0 negative rho (up, down): 0.292E-02 0.000E+00 total cpu time spent up to now is 1152.9 secs total energy = -2979.09198998 Ry Harris-Foulkes estimate = -2979.09203700 Ry estimated scf accuracy < 0.00034180 Ry iteration # 28 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 1.0 negative rho (up, down): 0.213E-02 0.000E+00 total cpu time spent up to now is 1166.1 secs total energy = -2979.09199547 Ry Harris-Foulkes estimate = -2979.09204505 Ry estimated scf accuracy < 0.00063009 Ry iteration # 29 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 1.0 negative rho (up, down): 0.153E-02 0.000E+00 total cpu time spent up to now is 1179.3 secs total energy = -2979.09201588 Ry Harris-Foulkes estimate = -2979.09201867 Ry estimated scf accuracy < 0.00003889 Ry iteration # 30 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 2.0 negative rho (up, down): 0.167E-02 0.000E+00 total cpu time spent up to now is 1192.6 secs total energy = -2979.09201460 Ry Harris-Foulkes estimate = -2979.09202405 Ry estimated scf accuracy < 0.00008006 Ry iteration # 31 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 1.0 negative rho (up, down): 0.158E-02 0.000E+00 total cpu time spent up to now is 1205.7 secs total energy = -2979.09201897 Ry Harris-Foulkes estimate = -2979.09202057 Ry estimated scf accuracy < 0.00003752 Ry iteration # 32 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 1.0 negative rho (up, down): 0.149E-02 0.000E+00 total cpu time spent up to now is 1218.9 secs total energy = -2979.09201919 Ry Harris-Foulkes estimate = -2979.09202061 Ry estimated scf accuracy < 0.00003376 Ry iteration # 33 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 1.0 negative rho (up, down): 0.140E-02 0.000E+00 total cpu time spent up to now is 1232.1 secs total energy = -2979.09201679 Ry Harris-Foulkes estimate = -2979.09202216 Ry estimated scf accuracy < 0.00005322 Ry iteration # 34 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 1.0 negative rho (up, down): 0.133E-02 0.000E+00 total cpu time spent up to now is 1245.3 secs total energy = -2979.09201310 Ry Harris-Foulkes estimate = -2979.09202304 Ry estimated scf accuracy < 0.00005957 Ry iteration # 35 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 1.0 negative rho (up, down): 0.111E-02 0.000E+00 total cpu time spent up to now is 1258.5 secs total energy = -2979.09201416 Ry Harris-Foulkes estimate = -2979.09202520 Ry estimated scf accuracy < 0.00008241 Ry iteration # 36 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 1.0 negative rho (up, down): 0.118E-02 0.000E+00 total cpu time spent up to now is 1275.0 secs total energy = -2979.09201842 Ry Harris-Foulkes estimate = -2979.09202423 Ry estimated scf accuracy < 0.00004978 Ry iteration # 37 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 1.0 negative rho (up, down): 0.906E-03 0.000E+00 total cpu time spent up to now is 1291.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (148386 PWs) bands (ev): -8.3190 -7.8853 -7.6553 -7.5929 -7.5700 -7.3153 -7.1637 -7.1234 -7.1197 -7.0178 -6.8909 -6.8552 -6.7993 -6.7027 -6.4482 -6.4299 -6.3344 -6.3038 -6.2000 -5.9167 -5.8911 -5.5699 -5.5603 -5.5058 -5.4717 -5.2819 -5.1797 -5.1480 -5.1020 -5.0595 -5.0184 -4.9595 -4.9431 -4.9081 -4.8324 -4.7977 -4.7493 -4.6812 -4.6673 -4.5158 -4.4280 -4.4188 -4.3901 -4.3199 -4.2598 -4.1737 -4.1366 -3.8655 -3.3724 -2.3606 -2.1806 -1.8172 -1.6830 -1.2954 the Fermi energy is -4.0058 ev ! total energy = -2979.09202008 Ry Harris-Foulkes estimate = -2979.09202099 Ry estimated scf accuracy < 0.00000110 Ry total all-electron energy = -90827.635191 Ry The total energy is the sum of the following terms: one-electron contribution = -2047.48368935 Ry hartree contribution = 1098.87780891 Ry xc contribution = -291.23758950 Ry ewald contribution = 571.76261829 Ry one-center paw contrib. = -2310.71156449 Ry smearing contrib. (-TS) = -0.29960394 Ry convergence has been achieved in 37 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.906E-03 0.000E+00 atom 1 type 1 force = -0.00036908 -0.00134164 0.00172005 atom 2 type 1 force = -0.00445318 0.00431052 0.00409658 atom 3 type 1 force = 0.00596451 0.00051186 -0.00023759 atom 4 type 1 force = -0.00370167 -0.00587012 -0.00231101 atom 5 type 1 force = 0.00346825 -0.00657814 -0.00058357 atom 6 type 1 force = 0.00052058 0.00730935 0.00069442 atom 7 type 1 force = -0.00509937 0.00167347 -0.00304833 atom 8 type 1 force = 0.00270838 0.00360820 0.00572257 atom 9 type 1 force = 0.00096157 -0.00362351 -0.00605311 Total force = 0.020030 Total SCF correction = 0.002596 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -2979.0920200752 Ry new trust radius = 0.0074593047 bohr new conv_thr = 0.0000037366 Ry ATOMIC_POSITIONS (angstrom) Pd 0.911554582 0.471579062 1.966792712 Pd -0.374412958 2.747745233 2.463875218 Pd 3.381871032 1.172160455 1.094919089 Pd -0.146679009 -1.051481032 0.057966696 Pd 2.430923309 -1.268959892 0.645159387 Pd 1.448370791 2.987375330 0.539150913 Pd -0.797489866 1.523892261 0.142858059 Pd 2.203545718 2.530821754 3.051834674 Pd 1.583506631 0.738806060 -0.884505707 Check: negative starting charge= -0.002080 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.002084 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1311.5 secs Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.907E-03 0.000E+00 total cpu time spent up to now is 1334.0 secs total energy = -2979.09202964 Ry Harris-Foulkes estimate = -2979.12120129 Ry estimated scf accuracy < 0.00040612 Ry iteration # 2 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 4.0 negative rho (up, down): 0.907E-03 0.000E+00 total cpu time spent up to now is 1354.2 secs total energy = -2979.09089043 Ry Harris-Foulkes estimate = -2979.09386432 Ry estimated scf accuracy < 0.02960182 Ry iteration # 3 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 3.0 negative rho (up, down): 0.907E-03 0.000E+00 total cpu time spent up to now is 1374.1 secs total energy = -2979.09226063 Ry Harris-Foulkes estimate = -2979.09243281 Ry estimated scf accuracy < 0.00162398 Ry iteration # 4 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 1.0 negative rho (up, down): 0.907E-03 0.000E+00 total cpu time spent up to now is 1390.6 secs total energy = -2979.09234541 Ry Harris-Foulkes estimate = -2979.09234740 Ry estimated scf accuracy < 0.00003741 Ry iteration # 5 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.16E-08, avg # of iterations = 3.0 negative rho (up, down): 0.907E-03 0.000E+00 total cpu time spent up to now is 1407.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (148386 PWs) bands (ev): -8.3034 -7.8695 -7.6401 -7.5786 -7.5560 -7.3020 -7.1523 -7.1095 -7.1090 -7.0060 -6.8795 -6.8456 -6.7901 -6.6934 -6.4407 -6.4230 -6.3285 -6.2977 -6.1947 -5.9162 -5.8848 -5.5684 -5.5589 -5.5049 -5.4706 -5.2814 -5.1811 -5.1498 -5.1036 -5.0616 -5.0209 -4.9624 -4.9464 -4.9108 -4.8351 -4.8027 -4.7539 -4.6881 -4.6715 -4.5226 -4.4337 -4.4264 -4.3989 -4.3275 -4.2675 -4.1817 -4.1423 -3.8689 -3.3741 -2.3651 -2.1837 -1.8207 -1.6881 -1.2997 the Fermi energy is -4.0117 ev ! total energy = -2979.09235122 Ry Harris-Foulkes estimate = -2979.09234940 Ry estimated scf accuracy < 0.00000069 Ry total all-electron energy = -90827.635522 Ry The total energy is the sum of the following terms: one-electron contribution = -2044.12302378 Ry hartree contribution = 1097.27583919 Ry xc contribution = -291.24041154 Ry ewald contribution = 570.00968407 Ry one-center paw contrib. = -2310.71471234 Ry smearing contrib. (-TS) = -0.29972681 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.907E-03 0.000E+00 atom 1 type 1 force = 0.00004329 -0.00045599 0.00017133 atom 2 type 1 force = -0.00281559 0.00308528 0.00265055 atom 3 type 1 force = 0.00348642 0.00019417 -0.00047180 atom 4 type 1 force = -0.00220454 -0.00369302 -0.00126972 atom 5 type 1 force = 0.00188399 -0.00395097 -0.00039950 atom 6 type 1 force = 0.00012691 0.00413411 0.00085100 atom 7 type 1 force = -0.00291703 0.00095091 -0.00189532 atom 8 type 1 force = 0.00178307 0.00236463 0.00359330 atom 9 type 1 force = 0.00061349 -0.00262912 -0.00322984 Total force = 0.012116 Total SCF correction = 0.008963 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 2 number of bfgs steps = 1 energy old = -2979.0920200752 Ry energy new = -2979.0923512192 Ry CASE: energy _new < energy _old new trust radius = 0.0111889571 bohr new conv_thr = 0.0000003311 Ry ATOMIC_POSITIONS (angstrom) Pd 0.911599330 0.471022580 1.967021605 Pd -0.377786693 2.751432845 2.467049641 Pd 3.386055905 1.172396445 1.094362049 Pd -0.149324064 -1.055906609 0.056440343 Pd 2.433188726 -1.273699434 0.644681479 Pd 1.448528063 2.992341511 0.540159992 Pd -0.800993060 1.525034437 0.140586197 Pd 2.205680433 2.533652981 3.056140927 Pd 1.584241589 0.735664474 -0.888391193 Check: negative starting charge= -0.002084 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.002090 negative rho (up, down): 0.911E-03 0.000E+00 total cpu time spent up to now is 1422.0 secs Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1440.0 secs total energy = -2979.09006721 Ry Harris-Foulkes estimate = -2979.14178840 Ry estimated scf accuracy < 0.00370365 Ry iteration # 2 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1456.0 secs total energy = -2979.07800733 Ry Harris-Foulkes estimate = -2979.10724974 Ry estimated scf accuracy < 0.32984506 Ry iteration # 3 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1471.5 secs total energy = -2979.09205131 Ry Harris-Foulkes estimate = -2979.09307752 Ry estimated scf accuracy < 0.00803619 Ry iteration # 4 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1484.3 secs total energy = -2979.09252549 Ry Harris-Foulkes estimate = -2979.09270575 Ry estimated scf accuracy < 0.00132768 Ry iteration # 5 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1497.1 secs total energy = -2979.09262553 Ry Harris-Foulkes estimate = -2979.09265639 Ry estimated scf accuracy < 0.00030375 Ry iteration # 6 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.37E-07, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1510.0 secs total energy = -2979.09262900 Ry Harris-Foulkes estimate = -2979.09264463 Ry estimated scf accuracy < 0.00000901 Ry iteration # 7 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 4.0 negative rho (up, down): 0.911E-03 0.000E+00 total cpu time spent up to now is 1527.3 secs total energy = -2979.09250921 Ry Harris-Foulkes estimate = -2979.09276173 Ry estimated scf accuracy < 0.00308309 Ry iteration # 8 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 5.0 negative rho (up, down): 0.909E-03 0.000E+00 total cpu time spent up to now is 1545.4 secs total energy = -2979.09263993 Ry Harris-Foulkes estimate = -2979.09268424 Ry estimated scf accuracy < 0.00034937 Ry iteration # 9 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 4.0 negative rho (up, down): 0.909E-03 0.000E+00 total cpu time spent up to now is 1562.6 secs total energy = -2979.09266642 Ry Harris-Foulkes estimate = -2979.09269031 Ry estimated scf accuracy < 0.00017323 Ry iteration # 10 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1578.1 secs total energy = -2979.09267749 Ry Harris-Foulkes estimate = -2979.09267918 Ry estimated scf accuracy < 0.00000504 Ry iteration # 11 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 3.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1592.4 secs total energy = -2979.09267745 Ry Harris-Foulkes estimate = -2979.09267993 Ry estimated scf accuracy < 0.00001592 Ry iteration # 12 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1605.6 secs total energy = -2979.09267809 Ry Harris-Foulkes estimate = -2979.09267873 Ry estimated scf accuracy < 0.00000107 Ry iteration # 13 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1621.3 secs total energy = -2979.09267630 Ry Harris-Foulkes estimate = -2979.09268127 Ry estimated scf accuracy < 0.00005685 Ry iteration # 14 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1636.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (148386 PWs) bands (ev): -8.2739 -7.8394 -7.6107 -7.5502 -7.5281 -7.2738 -7.1256 -7.0830 -7.0778 -6.9790 -6.8526 -6.8207 -6.7657 -6.6686 -6.4189 -6.4023 -6.3083 -6.2782 -6.1749 -5.9029 -5.8619 -5.5547 -5.5468 -5.4922 -5.4585 -5.2698 -5.1714 -5.1406 -5.0943 -5.0542 -5.0123 -4.9535 -4.9398 -4.9024 -4.8253 -4.7951 -4.7469 -4.6835 -4.6646 -4.5185 -4.4302 -4.4242 -4.3962 -4.3247 -4.2647 -4.1806 -4.1400 -3.8651 -3.3692 -2.3660 -2.1834 -1.8203 -1.6898 -1.3004 the Fermi energy is -4.0077 ev ! total energy = -2979.09267868 Ry Harris-Foulkes estimate = -2979.09267876 Ry estimated scf accuracy < 0.00000009 Ry total all-electron energy = -90827.635850 Ry The total energy is the sum of the following terms: one-electron contribution = -2039.52155428 Ry hartree contribution = 1094.93472184 Ry xc contribution = -291.20810185 Ry ewald contribution = 567.70863173 Ry one-center paw contrib. = -2310.70590755 Ry smearing contrib. (-TS) = -0.30046857 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.908E-03 0.000E+00 atom 1 type 1 force = 0.00030792 0.00100305 -0.00096703 atom 2 type 1 force = -0.00154116 0.00216270 0.00184765 atom 3 type 1 force = 0.00171875 0.00039971 -0.00029527 atom 4 type 1 force = -0.00139368 -0.00287414 -0.00140089 atom 5 type 1 force = 0.00134805 -0.00305046 -0.00076736 atom 6 type 1 force = -0.00010640 0.00259283 0.00200488 atom 7 type 1 force = -0.00120731 0.00067223 -0.00094530 atom 8 type 1 force = 0.00075488 0.00191349 0.00217712 atom 9 type 1 force = 0.00011896 -0.00281941 -0.00165381 Total force = 0.008533 Total SCF correction = 0.000443 number of scf cycles = 3 number of bfgs steps = 2 energy old = -2979.0923512192 Ry energy new = -2979.0926786848 Ry CASE: energy _new < energy _old new trust radius = 0.0167834357 bohr new conv_thr = 0.0000003050 Ry ATOMIC_POSITIONS (angstrom) Pd 0.911960844 0.471582955 1.966225543 Pd -0.382534245 2.757123278 2.471944454 Pd 3.391749097 1.173050651 1.093548852 Pd -0.153253261 -1.063058408 0.053521567 Pd 2.436730093 -1.281337442 0.643415767 Pd 1.448565689 2.999703622 0.543232980 Pd -0.805511380 1.526809636 0.137487927 Pd 2.208442593 2.538304881 3.062429273 Pd 1.585040800 0.729760057 -0.893755324 Check: negative starting charge= -0.002090 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.002096 negative rho (up, down): 0.917E-03 0.000E+00 total cpu time spent up to now is 1650.4 secs Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.910E-03 0.000E+00 total cpu time spent up to now is 1668.9 secs total energy = -2979.09225534 Ry Harris-Foulkes estimate = -2979.19480675 Ry estimated scf accuracy < 0.00033375 Ry iteration # 2 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 4.0 negative rho (up, down): 0.910E-03 0.000E+00 total cpu time spent up to now is 1685.3 secs total energy = -2979.09174317 Ry Harris-Foulkes estimate = -2979.09355306 Ry estimated scf accuracy < 0.01171361 Ry iteration # 3 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 3.0 negative rho (up, down): 0.910E-03 0.000E+00 total cpu time spent up to now is 1700.9 secs total energy = -2979.09264452 Ry Harris-Foulkes estimate = -2979.09279675 Ry estimated scf accuracy < 0.00105869 Ry iteration # 4 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 2.0 negative rho (up, down): 0.910E-03 0.000E+00 total cpu time spent up to now is 1713.8 secs total energy = -2979.09272776 Ry Harris-Foulkes estimate = -2979.09278135 Ry estimated scf accuracy < 0.00094618 Ry iteration # 5 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 1.0 negative rho (up, down): 0.918E-03 0.000E+00 total cpu time spent up to now is 1726.7 secs total energy = -2979.09235871 Ry Harris-Foulkes estimate = -2979.09274920 Ry estimated scf accuracy < 0.00008241 Ry iteration # 6 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 5.0 negative rho (up, down): 0.907E-03 0.000E+00 total cpu time spent up to now is 1744.4 secs total energy = -2979.09038720 Ry Harris-Foulkes estimate = -2979.09478916 Ry estimated scf accuracy < 0.05562551 Ry iteration # 7 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 5.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1762.3 secs total energy = -2979.09275930 Ry Harris-Foulkes estimate = -2979.09285420 Ry estimated scf accuracy < 0.00065195 Ry iteration # 8 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1777.2 secs total energy = -2979.09278996 Ry Harris-Foulkes estimate = -2979.09288959 Ry estimated scf accuracy < 0.00103306 Ry iteration # 9 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.16E-08, avg # of iterations = 3.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1790.9 secs total energy = -2979.09283762 Ry Harris-Foulkes estimate = -2979.09284055 Ry estimated scf accuracy < 0.00001214 Ry iteration # 10 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1805.6 secs total energy = -2979.09283955 Ry Harris-Foulkes estimate = -2979.09284258 Ry estimated scf accuracy < 0.00002010 Ry iteration # 11 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1818.8 secs total energy = -2979.09284089 Ry Harris-Foulkes estimate = -2979.09284135 Ry estimated scf accuracy < 0.00000152 Ry iteration # 12 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1833.5 secs total energy = -2979.09284093 Ry Harris-Foulkes estimate = -2979.09284182 Ry estimated scf accuracy < 0.00000546 Ry iteration # 13 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1845.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (148386 PWs) bands (ev): -8.2391 -7.8050 -7.5766 -7.5186 -7.4974 -7.2415 -7.0947 -7.0547 -7.0405 -6.9480 -6.8195 -6.7922 -6.7384 -6.6397 -6.3949 -6.3795 -6.2868 -6.2569 -6.1522 -5.8949 -5.8344 -5.5425 -5.5369 -5.4816 -5.4490 -5.2606 -5.1646 -5.1349 -5.0886 -5.0516 -5.0073 -4.9464 -4.9392 -4.8975 -4.8179 -4.7920 -4.7429 -4.6862 -4.6601 -4.5204 -4.4311 -4.4292 -4.4011 -4.3281 -4.2676 -4.1864 -4.1436 -3.8643 -3.3650 -2.3707 -2.1860 -1.8220 -1.6947 -1.3033 the Fermi energy is -4.0089 ev ! total energy = -2979.09284124 Ry Harris-Foulkes estimate = -2979.09284136 Ry estimated scf accuracy < 0.00000014 Ry total all-electron energy = -90827.636012 Ry The total energy is the sum of the following terms: one-electron contribution = -2033.13865690 Ry hartree contribution = 1091.77807197 Ry xc contribution = -291.18644007 Ry ewald contribution = 564.45753595 Ry one-center paw contrib. = -2310.70218737 Ry smearing contrib. (-TS) = -0.30116481 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.908E-03 0.000E+00 atom 1 type 1 force = 0.00081495 0.00236431 -0.00301742 atom 2 type 1 force = 0.00081386 0.00046593 -0.00004495 atom 3 type 1 force = -0.00165690 0.00013510 -0.00024401 atom 4 type 1 force = 0.00071977 -0.00029648 -0.00052255 atom 5 type 1 force = -0.00038196 -0.00033805 -0.00077403 atom 6 type 1 force = -0.00065610 -0.00106655 0.00258497 atom 7 type 1 force = 0.00172571 -0.00004899 0.00050457 atom 8 type 1 force = -0.00075346 0.00064762 -0.00038972 atom 9 type 1 force = -0.00062586 -0.00186288 0.00190314 Total force = 0.006396 Total SCF correction = 0.000830 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 4 number of bfgs steps = 3 energy old = -2979.0926786848 Ry energy new = -2979.0928412355 Ry CASE: energy _new < energy _old new trust radius = 0.0034213323 bohr new conv_thr = 0.0000001626 Ry ATOMIC_POSITIONS (angstrom) Pd 0.912340589 0.472665084 1.964824591 Pd -0.382205552 2.757397377 2.471970016 Pd 3.391041062 1.173113483 1.093429544 Pd -0.152951738 -1.063260852 0.053257061 Pd 2.436586679 -1.281571776 0.643050352 Pd 1.448261033 2.999286231 0.544443426 Pd -0.804764643 1.526806633 0.137682765 Pd 2.208124740 2.538653063 3.062320369 Pd 1.584758061 0.728849985 -0.892927084 Check: negative starting charge= -0.002096 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.002095 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1860.2 secs Self-consistent Calculation iteration # 1 ecut= 55.00 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 = 2.75E-08, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1884.0 secs total energy = -2979.09284967 Ry Harris-Foulkes estimate = -2979.09373217 Ry estimated scf accuracy < 0.00002512 Ry iteration # 2 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1899.9 secs total energy = -2979.09279547 Ry Harris-Foulkes estimate = -2979.09295263 Ry estimated scf accuracy < 0.00125548 Ry iteration # 3 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1915.4 secs total energy = -2979.09286958 Ry Harris-Foulkes estimate = -2979.09287453 Ry estimated scf accuracy < 0.00006667 Ry iteration # 4 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1928.3 secs total energy = -2979.09287066 Ry Harris-Foulkes estimate = -2979.09287150 Ry estimated scf accuracy < 0.00000321 Ry iteration # 5 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1944.1 secs total energy = -2979.09285874 Ry Harris-Foulkes estimate = -2979.09288398 Ry estimated scf accuracy < 0.00031411 Ry iteration # 6 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1961.0 secs total energy = -2979.09286621 Ry Harris-Foulkes estimate = -2979.09287723 Ry estimated scf accuracy < 0.00008973 Ry iteration # 7 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 3.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1976.5 secs total energy = -2979.09287186 Ry Harris-Foulkes estimate = -2979.09287413 Ry estimated scf accuracy < 0.00002173 Ry iteration # 8 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 2.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 1989.7 secs total energy = -2979.09287285 Ry Harris-Foulkes estimate = -2979.09287327 Ry estimated scf accuracy < 0.00000307 Ry iteration # 9 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 2002.9 secs total energy = -2979.09287309 Ry Harris-Foulkes estimate = -2979.09287312 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 4.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 2018.6 secs total energy = -2979.09287311 Ry Harris-Foulkes estimate = -2979.09287317 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 1.0 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 2030.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (148386 PWs) bands (ev): -8.2434 -7.8099 -7.5809 -7.5235 -7.5023 -7.2451 -7.0972 -7.0583 -7.0434 -6.9509 -6.8206 -6.7940 -6.7404 -6.6408 -6.3968 -6.3812 -6.2883 -6.2585 -6.1521 -5.8985 -5.8338 -5.5436 -5.5388 -5.4831 -5.4509 -5.2621 -5.1652 -5.1357 -5.0898 -5.0535 -5.0080 -4.9455 -4.9413 -4.8979 -4.8174 -4.7918 -4.7418 -4.6873 -4.6588 -4.5205 -4.4307 -4.4298 -4.4012 -4.3279 -4.2671 -4.1866 -4.1445 -3.8643 -3.3644 -2.3709 -2.1864 -1.8214 -1.6940 -1.3024 the Fermi energy is -4.0090 ev ! total energy = -2979.09287312 Ry Harris-Foulkes estimate = -2979.09287315 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -90827.636044 Ry The total energy is the sum of the following terms: one-electron contribution = -2033.67537105 Ry hartree contribution = 1092.04485726 Ry xc contribution = -291.18898145 Ry ewald contribution = 564.73048211 Ry one-center paw contrib. = -2310.70276211 Ry smearing contrib. (-TS) = -0.30109787 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.908E-03 0.000E+00 atom 1 type 1 force = 0.00067057 0.00193463 -0.00258161 atom 2 type 1 force = 0.00048213 0.00059016 0.00023541 atom 3 type 1 force = -0.00113854 0.00018390 -0.00026571 atom 4 type 1 force = 0.00047325 -0.00052241 -0.00052229 atom 5 type 1 force = -0.00028355 -0.00050745 -0.00066372 atom 6 type 1 force = -0.00046833 -0.00069303 0.00212595 atom 7 type 1 force = 0.00134416 -0.00002233 0.00034818 atom 8 type 1 force = -0.00056660 0.00067871 -0.00004476 atom 9 type 1 force = -0.00051309 -0.00164218 0.00136854 Total force = 0.005216 Total SCF correction = 0.000776 SCF correction compared to forces is large: reduce conv_thr to get better values number of scf cycles = 5 number of bfgs steps = 4 energy old = -2979.0928412355 Ry energy new = -2979.0928731154 Ry CASE: energy _new < energy _old WARNING: bfgs curvature condition failed, Theta= 0.982 new trust radius = 0.0037634655 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) Pd 0.912761246 0.473823376 1.963260097 Pd -0.382201949 2.758090159 2.472382389 Pd 3.390704854 1.173242939 1.093228796 Pd -0.152897462 -1.063982247 0.052784793 Pd 2.436638751 -1.282332541 0.642588138 Pd 1.447971988 2.999326344 0.545878305 Pd -0.804260413 1.526907741 0.137686197 Pd 2.207967516 2.539337296 3.062672615 Pd 1.584505700 0.727526164 -0.892430290 Check: negative starting charge= -0.002095 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.002094 negative rho (up, down): 0.908E-03 0.000E+00 total cpu time spent up to now is 2045.2 secs Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine mix_rho (1): negative dr2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...