Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:33:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.5000 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 187 187 54 8037 8037 1261 Max 188 188 56 8044 8044 1262 Sum 749 749 221 32157 32157 5047 bravais-lattice index = 0 lattice parameter (alat) = 10.8223 a.u. unit-cell volume = 2655.9358 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 50 Effective Screening Medium Method ================================= Boundary Conditions: Vacuum-Slab-Metal grid points for fit at edges = 4 -->FCP optimiser activated<-- Target Fermi energy = -3.7526 eV = -0.2758 Ry Initial tot_charge = 0.000000 FCP relax step = 0.50 FCP force convergence threshold = 1.4E-02 V = 1.0E-03 Ry celldm(1)= 10.822277 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 2.095374 ) 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 0.477242 ) PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pbe-n-van.UPF MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 atomic species valence mass pseudopotential Al 3.00 26.98154 Al( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 ) 3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 ) 4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) number of k points= 18 Marzari-Vanderbilt smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111 k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111 k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111 k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111 k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111 k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111 k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111 k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111 k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111 k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111 k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111 k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111 k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111 k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111 k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111 k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111 Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72) Estimated max dynamical RAM per process > 8.92Mb Estimated total allocated dynamical RAM > 35.66Mb Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000169 starting charge 11.99014, renormalised to 12.00000 negative rho (up, down): 1.687E-04 0.000E+00 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 10.2 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 7.8 negative rho (up, down): 9.304E-05 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -49.52178226 Ry Harris-Foulkes estimate = -49.53859668 Ry estimated scf accuracy < 0.06967199 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.81E-04, avg # of iterations = 1.0 negative rho (up, down): 3.112E-06 0.000E+00 total cpu time spent up to now is 3.9 secs total energy = -49.51197095 Ry Harris-Foulkes estimate = -49.52337712 Ry estimated scf accuracy < 0.02633764 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.4 negative rho (up, down): 3.039E-08 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -49.51506792 Ry Harris-Foulkes estimate = -49.51526782 Ry estimated scf accuracy < 0.00058589 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-06, avg # of iterations = 12.9 total cpu time spent up to now is 6.3 secs total energy = -49.51683224 Ry Harris-Foulkes estimate = -49.51682891 Ry estimated scf accuracy < 0.00002502 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 9.0 total cpu time spent up to now is 7.9 secs total energy = -49.51687532 Ry Harris-Foulkes estimate = -49.51688189 Ry estimated scf accuracy < 0.00001704 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 4.5 total cpu time spent up to now is 9.2 secs total energy = -49.51686925 Ry Harris-Foulkes estimate = -49.51689724 Ry estimated scf accuracy < 0.00005262 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.2 total cpu time spent up to now is 10.3 secs total energy = -49.51687966 Ry Harris-Foulkes estimate = -49.51688279 Ry estimated scf accuracy < 0.00000707 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 1.1 total cpu time spent up to now is 10.8 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355 -2.1403 -2.0892 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0188 -1.8583 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6789 -1.4002 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6786 -1.3995 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0191 -1.8583 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3691 -7.7935 -7.7935 -6.0854 -6.0854 -5.3242 -4.3080 -3.4355 -2.1403 -2.0892 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0188 -1.8583 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787 -2.7851 -2.7851 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790 -2.4792 -2.3194 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790 -2.4791 -2.3194 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8732 -8.6818 -8.6818 -6.5273 -4.8492 -4.2918 -4.2918 -2.9787 -2.7851 -2.7850 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1209 -8.9261 -7.5493 -5.8576 -5.4068 -5.0866 -4.5138 -3.9539 -3.0191 -1.8583 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6786 -1.4001 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2790 -2.4790 -2.3194 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5169 -2.1315 -2.0675 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8875 -9.1558 -9.1557 -8.4278 -3.9066 -3.2105 -3.2105 -2.5166 -2.1315 -2.0673 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3796 -9.6452 -8.1954 -7.4733 -4.3775 -3.8618 -3.6793 -3.2792 -2.4794 -2.3191 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6267 -9.8912 -7.0637 -6.3440 -5.4062 -4.7503 -4.6141 -3.9153 -2.6787 -1.3994 the Fermi energy is -4.2571 ev ! total energy = -49.51688091 Ry Harris-Foulkes estimate = -49.51688062 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -320.16085154 Ry hartree contribution = 160.63316951 Ry xc contribution = -39.21864974 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00264637 Ry pot.stat. contrib. (-muN) = -0.00000000 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000074 -0.00000180 -0.00000052 atom 2 type 1 force = -0.00000146 0.00000268 0.00000090 atom 3 type 1 force = 0.00000059 0.00000127 0.00000206 atom 4 type 1 force = 0.00000012 -0.00000215 0.00000012 Total force = 0.000005 Total SCF correction = 0.000005 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.037080 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.00000, renormalised to 12.01524 total cpu time spent up to now is 11.4 secs per-process dynamical memory: 15.3 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 5.5 total cpu time spent up to now is 12.7 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3670 -7.7915 -7.7915 -6.0833 -6.0833 -5.3230 -4.3060 -3.4334 -2.1390 -2.0878 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1189 -8.9241 -7.5473 -5.8556 -5.4048 -5.0853 -4.5118 -3.9518 -3.0176 -1.8570 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6247 -9.8892 -7.0617 -6.3420 -5.4041 -4.7482 -4.6128 -3.9140 -2.6769 -1.3988 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.6247 -9.8892 -7.0617 -6.3420 -5.4041 -4.7482 -4.6128 -3.9140 -2.6766 -1.3982 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.1189 -8.9241 -7.5473 -5.8556 -5.4048 -5.0853 -4.5118 -3.9518 -3.0178 -1.8570 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.3670 -7.7915 -7.7915 -6.0833 -6.0833 -5.3230 -4.3060 -3.4334 -2.1387 -2.0878 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1189 -8.9241 -7.5473 -5.8556 -5.4048 -5.0853 -4.5118 -3.9518 -3.0176 -1.8570 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8711 -8.6798 -8.6798 -6.5252 -4.8479 -4.2898 -4.2898 -2.9767 -2.7838 -2.7838 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3775 -9.6432 -8.1934 -7.4713 -4.3762 -3.8598 -3.6781 -3.2770 -2.4772 -2.3181 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.3775 -9.6432 -8.1934 -7.4713 -4.3762 -3.8598 -3.6781 -3.2770 -2.4771 -2.3181 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.8711 -8.6798 -8.6798 -6.5252 -4.8479 -4.2898 -4.2898 -2.9767 -2.7838 -2.7838 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.1189 -8.9241 -7.5473 -5.8556 -5.4048 -5.0853 -4.5118 -3.9518 -3.0178 -1.8570 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6247 -9.8892 -7.0617 -6.3420 -5.4041 -4.7482 -4.6128 -3.9140 -2.6766 -1.3988 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3775 -9.6432 -8.1934 -7.4713 -4.3762 -3.8598 -3.6781 -3.2770 -2.4770 -2.3181 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8855 -9.1537 -9.1537 -8.4257 -3.9053 -3.2092 -3.2092 -2.5157 -2.1294 -2.0654 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.8855 -9.1537 -9.1537 -8.4257 -3.9053 -3.2092 -3.2092 -2.5154 -2.1294 -2.0652 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.3775 -9.6432 -8.1934 -7.4713 -4.3762 -3.8598 -3.6781 -3.2771 -2.4773 -2.3179 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.6247 -9.8892 -7.0617 -6.3420 -5.4041 -4.7482 -4.6128 -3.9140 -2.6767 -1.3981 the Fermi energy is -4.2513 ev ! total energy = -49.51663287 Ry Harris-Foulkes estimate = -49.91520665 Ry estimated scf accuracy < 0.00000073 Ry The total energy is the sum of the following terms: one-electron contribution = -320.55920435 Ry hartree contribution = 161.03583849 Ry xc contribution = -39.22753669 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00258948 Ry pot.stat. contrib. (-muN) = 0.00476193 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000057 0.00000017 -0.00000406 atom 2 type 1 force = -0.00000034 0.00000071 -0.00000276 atom 3 type 1 force = 0.00000087 0.00000013 -0.00000250 atom 4 type 1 force = -0.00000110 -0.00000100 -0.00000305 Total force = 0.000007 Total SCF correction = 0.009803 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.036653 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.01524, renormalised to 12.03030 total cpu time spent up to now is 13.3 secs per-process dynamical memory: 15.3 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.3 total cpu time spent up to now is 14.0 secs total energy = -49.51717581 Ry Harris-Foulkes estimate = -49.91158765 Ry estimated scf accuracy < 0.00056259 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14.5 secs total energy = -49.51770254 Ry Harris-Foulkes estimate = -49.51794221 Ry estimated scf accuracy < 0.00023340 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 6.1 total cpu time spent up to now is 15.5 secs total energy = -49.51667910 Ry Harris-Foulkes estimate = -49.51779019 Ry estimated scf accuracy < 0.00125306 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 8.6 total cpu time spent up to now is 16.8 secs total energy = -49.51995821 Ry Harris-Foulkes estimate = -49.51886985 Ry estimated scf accuracy < 0.00275075 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 6.4 total cpu time spent up to now is 18.4 secs total energy = -49.51703218 Ry Harris-Foulkes estimate = -49.52066165 Ry estimated scf accuracy < 0.00825695 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 8.8 total cpu time spent up to now is 19.9 secs total energy = -49.51768864 Ry Harris-Foulkes estimate = -49.51771568 Ry estimated scf accuracy < 0.00005247 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 7.2 total cpu time spent up to now is 21.2 secs total energy = -49.51766853 Ry Harris-Foulkes estimate = -49.51765959 Ry estimated scf accuracy < 0.00002009 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 4.2 total cpu time spent up to now is 22.1 secs total energy = -49.51764953 Ry Harris-Foulkes estimate = -49.51764872 Ry estimated scf accuracy < 0.00004104 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 22.7 secs total energy = -49.51764556 Ry Harris-Foulkes estimate = -49.51764693 Ry estimated scf accuracy < 0.00004047 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.3 secs total energy = -49.51762474 Ry Harris-Foulkes estimate = -49.51764251 Ry estimated scf accuracy < 0.00002877 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23.9 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.6788 -7.1031 -7.1031 -5.3949 -5.3949 -4.6537 -3.6172 -2.7441 -1.4509 -1.4146 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.4307 -8.2358 -6.8590 -5.1671 -4.7163 -4.4159 -3.8232 -3.2630 -2.3468 -1.1835 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -9.9364 -9.2010 -6.3733 -5.6535 -4.7156 -4.0596 -3.9432 -3.2438 -1.9883 -0.7251 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -9.9364 -9.2010 -6.3733 -5.6535 -4.7156 -4.0596 -3.9432 -3.2438 -1.9883 -0.7251 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.4307 -8.2358 -6.8590 -5.1671 -4.7163 -4.4159 -3.8232 -3.2630 -2.3468 -1.1837 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.6788 -7.1031 -7.1031 -5.3949 -5.3949 -4.6537 -3.6172 -2.7441 -1.4512 -1.4146 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.4307 -8.2358 -6.8590 -5.1671 -4.7163 -4.4159 -3.8232 -3.2630 -2.3467 -1.1836 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.1829 -7.9915 -7.9915 -5.8368 -4.1784 -3.6012 -3.6012 -2.2875 -2.1127 -2.1127 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.6893 -8.9550 -7.5051 -6.7829 -3.7064 -3.1711 -3.0079 -2.5883 -1.7887 -1.6466 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.6893 -8.9550 -7.5051 -6.7829 -3.7064 -3.1711 -3.0079 -2.5882 -1.7886 -1.6467 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.1829 -7.9915 -7.9915 -5.8368 -4.1784 -3.6012 -3.6012 -2.2875 -2.1127 -2.1127 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.4307 -8.2358 -6.8590 -5.1671 -4.7163 -4.4159 -3.8232 -3.2630 -2.3468 -1.1837 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -9.9364 -9.2010 -6.3733 -5.6535 -4.7156 -4.0596 -3.9432 -3.2438 -1.9883 -0.7251 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.6893 -8.9550 -7.5051 -6.7829 -3.7064 -3.1711 -3.0079 -2.5882 -1.7886 -1.6467 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.1973 -8.4655 -8.4655 -7.7374 -3.2352 -2.5387 -2.5386 -1.8447 -1.4405 -1.3763 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.1973 -8.4655 -8.4655 -7.7374 -3.2352 -2.5387 -2.5387 -1.8445 -1.4404 -1.3762 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.6893 -8.9550 -7.5051 -6.7829 -3.7064 -3.1711 -3.0079 -2.5885 -1.7885 -1.6466 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -9.9364 -9.2010 -6.3733 -5.6535 -4.7156 -4.0596 -3.9432 -3.2438 -1.9883 -0.7250 the Fermi energy is -3.5658 ev ! total energy = -49.51768740 Ry Harris-Foulkes estimate = -49.51768507 Ry estimated scf accuracy < 0.00000048 Ry The total energy is the sum of the following terms: one-electron contribution = -320.77473856 Ry hartree contribution = 161.24858289 Ry xc contribution = -39.22901564 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00255566 Ry pot.stat. contrib. (-muN) = 0.00794234 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000004 -0.00000066 -0.00029863 atom 2 type 1 force = -0.00000027 0.00000087 -0.00030373 atom 3 type 1 force = 0.00000027 0.00000078 -0.00030035 atom 4 type 1 force = 0.00000004 -0.00000099 -0.00030119 Total force = 0.000602 Total SCF correction = 0.001028 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.013726 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.03030, renormalised to 12.02620 total cpu time spent up to now is 24.5 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 7.8 total cpu time spent up to now is 26.2 secs total energy = -49.51766419 Ry Harris-Foulkes estimate = -49.41028476 Ry estimated scf accuracy < 0.00001543 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 5.9 total cpu time spent up to now is 27.4 secs total energy = -49.51742370 Ry Harris-Foulkes estimate = -49.51743968 Ry estimated scf accuracy < 0.00006973 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.1 secs total energy = -49.51745546 Ry Harris-Foulkes estimate = -49.51744876 Ry estimated scf accuracy < 0.00003801 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.6 secs total energy = -49.51741580 Ry Harris-Foulkes estimate = -49.51744289 Ry estimated scf accuracy < 0.00005128 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.7 total cpu time spent up to now is 29.5 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.7745 -7.1989 -7.1988 -5.4906 -5.4906 -4.7462 -3.7130 -2.8401 -1.5467 -1.5078 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5264 -8.3315 -6.9547 -5.2629 -4.8120 -4.5085 -3.9190 -3.3588 -2.4397 -1.2768 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0321 -9.2967 -6.4690 -5.7492 -4.8114 -4.1554 -4.0358 -3.3365 -2.0841 -0.8184 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0321 -9.2967 -6.4690 -5.7492 -4.8114 -4.1554 -4.0358 -3.3365 -2.0841 -0.8184 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5264 -8.3315 -6.9547 -5.2629 -4.8120 -4.5085 -3.9190 -3.3588 -2.4396 -1.2769 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.7745 -7.1989 -7.1988 -5.4906 -5.4906 -4.7462 -3.7130 -2.8401 -1.5468 -1.5078 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5264 -8.3315 -6.9547 -5.2629 -4.8120 -4.5085 -3.9190 -3.3588 -2.4397 -1.2768 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.2786 -8.0872 -8.0872 -5.9325 -4.2710 -3.6970 -3.6970 -2.3834 -2.2056 -2.2056 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.7850 -9.0507 -7.6008 -6.8786 -3.7990 -3.2669 -3.1006 -2.6842 -1.8845 -1.7396 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.7850 -9.0507 -7.6008 -6.8786 -3.7990 -3.2669 -3.1006 -2.6842 -1.8845 -1.7396 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.2786 -8.0872 -8.0872 -5.9325 -4.2710 -3.6970 -3.6970 -2.3834 -2.2056 -2.2056 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5264 -8.3315 -6.9547 -5.2629 -4.8120 -4.5085 -3.9190 -3.3588 -2.4397 -1.2769 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0321 -9.2967 -6.4690 -5.7492 -4.8114 -4.1554 -4.0358 -3.3365 -2.0841 -0.8184 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.7850 -9.0507 -7.6008 -6.8786 -3.7990 -3.2669 -3.1006 -2.6842 -1.8845 -1.7396 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.2930 -8.5612 -8.5611 -7.8331 -3.3278 -2.6314 -2.6314 -1.9375 -1.5364 -1.4722 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.2930 -8.5612 -8.5611 -7.8331 -3.3278 -2.6314 -2.6314 -1.9374 -1.5363 -1.4722 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.7850 -9.0507 -7.6008 -6.8786 -3.7990 -3.2669 -3.1007 -2.6843 -1.8844 -1.7396 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0321 -9.2967 -6.4690 -5.7492 -4.8114 -4.1554 -4.0358 -3.3365 -2.0841 -0.8184 the Fermi energy is -3.6615 ev ! total energy = -49.51748112 Ry Harris-Foulkes estimate = -49.51748768 Ry estimated scf accuracy < 0.00000067 Ry The total energy is the sum of the following terms: one-electron contribution = -320.68205056 Ry hartree contribution = 161.15577363 Ry xc contribution = -39.22778521 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00256704 Ry pot.stat. contrib. (-muN) = 0.00705085 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000046 0.00000089 -0.00000330 atom 2 type 1 force = 0.00000005 0.00000042 -0.00000326 atom 3 type 1 force = 0.00000050 -0.00000036 -0.00000697 atom 4 type 1 force = -0.00000009 -0.00000095 -0.00000470 Total force = 0.000010 Total SCF correction = 0.000984 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.006695 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02620, renormalised to 12.02345 total cpu time spent up to now is 30.3 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 5.4 total cpu time spent up to now is 32.0 secs total energy = -49.51747111 Ry Harris-Foulkes estimate = -49.44548025 Ry estimated scf accuracy < 0.00000278 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 5.9 total cpu time spent up to now is 33.1 secs total energy = -49.51734867 Ry Harris-Foulkes estimate = -49.51734218 Ry estimated scf accuracy < 0.00001404 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 5.7 total cpu time spent up to now is 34.3 secs total energy = -49.51732284 Ry Harris-Foulkes estimate = -49.51733359 Ry estimated scf accuracy < 0.00004781 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 5.0 total cpu time spent up to now is 35.2 secs total energy = -49.51734247 Ry Harris-Foulkes estimate = -49.51734598 Ry estimated scf accuracy < 0.00001611 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.4 total cpu time spent up to now is 35.9 secs total energy = -49.51735427 Ry Harris-Foulkes estimate = -49.51735292 Ry estimated scf accuracy < 0.00000964 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 36.5 secs total energy = -49.51734367 Ry Harris-Foulkes estimate = -49.51735028 Ry estimated scf accuracy < 0.00001157 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 4.1 total cpu time spent up to now is 37.5 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8372 -7.2615 -7.2615 -5.5533 -5.5533 -4.8075 -3.7757 -2.9028 -1.6095 -1.5694 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5890 -8.3942 -7.0174 -5.3255 -4.8747 -4.5698 -3.9817 -3.4215 -2.5011 -1.3385 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0948 -9.3593 -6.5317 -5.8119 -4.8741 -4.2181 -4.0971 -3.3978 -2.1468 -0.8801 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0948 -9.3593 -6.5317 -5.8119 -4.8741 -4.2181 -4.0971 -3.3978 -2.1468 -0.8801 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5890 -8.3942 -7.0174 -5.3255 -4.8747 -4.5698 -3.9817 -3.4215 -2.5011 -1.3385 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8372 -7.2615 -7.2615 -5.5533 -5.5533 -4.8075 -3.7757 -2.9028 -1.6095 -1.5694 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5890 -8.3942 -7.0174 -5.3255 -4.8747 -4.5698 -3.9817 -3.4215 -2.5011 -1.3385 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3413 -8.1499 -8.1499 -5.9952 -4.3323 -3.7596 -3.7596 -2.4462 -2.2671 -2.2671 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8477 -9.1133 -7.6634 -6.9413 -3.8603 -3.3296 -3.1621 -2.7470 -1.9472 -1.8011 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8477 -9.1133 -7.6634 -6.9413 -3.8603 -3.3296 -3.1621 -2.7470 -1.9472 -1.8012 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3413 -8.1499 -8.1499 -5.9952 -4.3323 -3.7596 -3.7596 -2.4462 -2.2671 -2.2671 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5890 -8.3942 -7.0174 -5.3255 -4.8747 -4.5698 -3.9817 -3.4215 -2.5011 -1.3385 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0948 -9.3593 -6.5317 -5.8119 -4.8741 -4.2181 -4.0971 -3.3978 -2.1468 -0.8801 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8477 -9.1133 -7.6635 -6.9413 -3.8603 -3.3296 -3.1620 -2.7470 -1.9472 -1.8011 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3556 -8.6238 -8.6238 -7.8958 -3.3892 -2.6928 -2.6928 -1.9990 -1.5991 -1.5350 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3556 -8.6238 -8.6238 -7.8958 -3.3892 -2.6928 -2.6928 -1.9989 -1.5991 -1.5349 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8477 -9.1133 -7.6635 -6.9413 -3.8603 -3.3296 -3.1621 -2.7470 -1.9472 -1.8012 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0948 -9.3593 -6.5317 -5.8119 -4.8741 -4.2181 -4.0971 -3.3978 -2.1468 -0.8801 the Fermi energy is -3.7244 ev ! total energy = -49.51736370 Ry Harris-Foulkes estimate = -49.51736562 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -320.62992938 Ry hartree contribution = 161.10345813 Ry xc contribution = -39.22683271 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257571 Ry pot.stat. contrib. (-muN) = 0.00641876 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000043 0.00000037 0.00002353 atom 2 type 1 force = -0.00000028 0.00000042 0.00002438 atom 3 type 1 force = -0.00000045 -0.00000042 0.00002474 atom 4 type 1 force = 0.00000030 -0.00000037 0.00002370 Total force = 0.000048 Total SCF correction = 0.000021 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.002072 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02345, renormalised to 12.02260 total cpu time spent up to now is 38.2 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.49E-11, avg # of iterations = 13.3 total cpu time spent up to now is 40.8 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8353 -7.2597 -7.2597 -5.5514 -5.5514 -4.8063 -3.7738 -2.9009 -1.6077 -1.5682 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5872 -8.3923 -7.0155 -5.3236 -4.8728 -4.5686 -3.9798 -3.4196 -2.5000 -1.3373 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0929 -9.3575 -6.5298 -5.8101 -4.8721 -4.2161 -4.0959 -3.3967 -2.1449 -0.8789 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0929 -9.3575 -6.5298 -5.8101 -4.8721 -4.2161 -4.0959 -3.3967 -2.1449 -0.8789 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5872 -8.3923 -7.0155 -5.3236 -4.8728 -4.5686 -3.9798 -3.4196 -2.5000 -1.3373 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8353 -7.2597 -7.2597 -5.5514 -5.5514 -4.8063 -3.7738 -2.9009 -1.6077 -1.5682 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5872 -8.3923 -7.0155 -5.3236 -4.8728 -4.5686 -3.9798 -3.4196 -2.5000 -1.3373 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3394 -8.1480 -8.1480 -5.9933 -4.3311 -3.7577 -3.7577 -2.4442 -2.2659 -2.2659 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8458 -9.1115 -7.6616 -6.9394 -3.8592 -3.3277 -3.1609 -2.7451 -1.9453 -1.7999 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8458 -9.1115 -7.6616 -6.9394 -3.8592 -3.3277 -3.1609 -2.7451 -1.9453 -1.8000 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3394 -8.1480 -8.1480 -5.9933 -4.3311 -3.7577 -3.7577 -2.4442 -2.2659 -2.2659 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5872 -8.3923 -7.0155 -5.3236 -4.8728 -4.5686 -3.9798 -3.4196 -2.5000 -1.3373 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0929 -9.3575 -6.5298 -5.8101 -4.8721 -4.2161 -4.0959 -3.3967 -2.1449 -0.8789 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8458 -9.1115 -7.6616 -6.9394 -3.8592 -3.3277 -3.1609 -2.7451 -1.9453 -1.8000 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3538 -8.6220 -8.6220 -7.8939 -3.3880 -2.6917 -2.6917 -1.9978 -1.5972 -1.5330 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3538 -8.6220 -8.6220 -7.8939 -3.3880 -2.6917 -2.6917 -1.9977 -1.5972 -1.5329 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8458 -9.1115 -7.6616 -6.9394 -3.8592 -3.3277 -3.1609 -2.7451 -1.9453 -1.8000 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0929 -9.3575 -6.5298 -5.8101 -4.8721 -4.2161 -4.0959 -3.3967 -2.1449 -0.8789 the Fermi energy is -3.7230 ev ! total energy = -49.51736720 Ry Harris-Foulkes estimate = -49.49508900 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -320.60530668 Ry hartree contribution = 161.07834629 Ry xc contribution = -39.22610757 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257981 Ry pot.stat. contrib. (-muN) = 0.00618335 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000002 -0.00000006 0.00001499 atom 2 type 1 force = 0.00000001 -0.00000002 0.00001501 atom 3 type 1 force = -0.00000003 0.00000009 0.00001495 atom 4 type 1 force = -0.00000000 -0.00000000 0.00001506 Total force = 0.000030 Total SCF correction = 0.000665 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.002175 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02260, renormalised to 12.02349 total cpu time spent up to now is 41.5 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.1 total cpu time spent up to now is 42.7 secs total energy = -49.51731844 Ry Harris-Foulkes estimate = -49.54070533 Ry estimated scf accuracy < 0.00000219 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 6.0 total cpu time spent up to now is 43.7 secs total energy = -49.51737815 Ry Harris-Foulkes estimate = -49.51737915 Ry estimated scf accuracy < 0.00000320 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 44.7 secs total energy = -49.51737195 Ry Harris-Foulkes estimate = -49.51737254 Ry estimated scf accuracy < 0.00000126 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 4.0 total cpu time spent up to now is 45.5 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8365 -7.2608 -7.2608 -5.5525 -5.5525 -4.8073 -3.7750 -2.9020 -1.6088 -1.5692 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5883 -8.3935 -7.0166 -5.3248 -4.8740 -4.5695 -3.9809 -3.4207 -2.5009 -1.3382 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0941 -9.3586 -6.5309 -5.8112 -4.8733 -4.2173 -4.0968 -3.3976 -2.1460 -0.8798 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0941 -9.3586 -6.5309 -5.8112 -4.8733 -4.2173 -4.0968 -3.3976 -2.1460 -0.8798 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5883 -8.3935 -7.0166 -5.3248 -4.8740 -4.5695 -3.9809 -3.4207 -2.5009 -1.3382 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8365 -7.2608 -7.2608 -5.5525 -5.5525 -4.8073 -3.7750 -2.9020 -1.6088 -1.5692 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5883 -8.3935 -7.0166 -5.3248 -4.8740 -4.5695 -3.9809 -3.4207 -2.5009 -1.3382 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3405 -8.1491 -8.1491 -5.9945 -4.3321 -3.7589 -3.7589 -2.4453 -2.2668 -2.2668 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8469 -9.1126 -7.6627 -6.9405 -3.8601 -3.3288 -3.1618 -2.7462 -1.9464 -1.8009 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8469 -9.1126 -7.6627 -6.9405 -3.8601 -3.3288 -3.1618 -2.7462 -1.9464 -1.8009 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3405 -8.1491 -8.1491 -5.9945 -4.3321 -3.7589 -3.7589 -2.4453 -2.2668 -2.2668 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5883 -8.3935 -7.0166 -5.3248 -4.8740 -4.5695 -3.9809 -3.4207 -2.5009 -1.3382 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0941 -9.3586 -6.5309 -5.8112 -4.8733 -4.2173 -4.0968 -3.3976 -2.1460 -0.8798 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8469 -9.1126 -7.6627 -6.9405 -3.8601 -3.3288 -3.1618 -2.7462 -1.9464 -1.8009 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3549 -8.6231 -8.6231 -7.8951 -3.3889 -2.6926 -2.6926 -1.9988 -1.5983 -1.5341 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3549 -8.6231 -8.6231 -7.8951 -3.3889 -2.6926 -2.6926 -1.9986 -1.5983 -1.5341 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8469 -9.1126 -7.6627 -6.9405 -3.8601 -3.3288 -3.1618 -2.7462 -1.9464 -1.8009 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0941 -9.3586 -6.5309 -5.8112 -4.8733 -4.2173 -4.0968 -3.3976 -2.1460 -0.8798 the Fermi energy is -3.7238 ev ! total energy = -49.51736658 Ry Harris-Foulkes estimate = -49.51736635 Ry estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: one-electron contribution = -320.62658257 Ry hartree contribution = 161.09994499 Ry xc contribution = -39.22667932 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257624 Ry pot.stat. contrib. (-muN) = 0.00642935 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000036 -0.00000015 0.00014757 atom 2 type 1 force = 0.00000038 -0.00000009 0.00014880 atom 3 type 1 force = -0.00000054 0.00000023 0.00014902 atom 4 type 1 force = 0.00000052 0.00000002 0.00014749 Total force = 0.000296 Total SCF correction = 0.000272 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.002114 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02349, renormalised to 12.02436 total cpu time spent up to now is 46.2 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.16E-10, avg # of iterations = 7.9 total cpu time spent up to now is 49.0 secs total energy = -49.51736000 Ry Harris-Foulkes estimate = -49.54009831 Ry estimated scf accuracy < 0.00000151 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 4.4 total cpu time spent up to now is 50.7 secs total energy = -49.51741672 Ry Harris-Foulkes estimate = -49.51741762 Ry estimated scf accuracy < 0.00000355 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 51.9 secs total energy = -49.51741154 Ry Harris-Foulkes estimate = -49.51741085 Ry estimated scf accuracy < 0.00000161 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53.0 secs total energy = -49.51741730 Ry Harris-Foulkes estimate = -49.51741899 Ry estimated scf accuracy < 0.00000359 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.5 total cpu time spent up to now is 54.5 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8173 -7.2416 -7.2416 -5.5334 -5.5334 -4.7887 -3.7558 -2.8828 -1.5897 -1.5504 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5691 -8.3743 -6.9975 -5.3056 -4.8548 -4.5509 -3.9617 -3.4015 -2.4822 -1.3195 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0749 -9.3394 -6.5118 -5.7920 -4.8541 -4.1981 -4.0782 -3.3789 -2.1269 -0.8611 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0749 -9.3394 -6.5118 -5.7920 -4.8541 -4.1981 -4.0782 -3.3789 -2.1269 -0.8611 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5691 -8.3743 -6.9975 -5.3056 -4.8548 -4.5509 -3.9617 -3.4015 -2.4822 -1.3195 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8173 -7.2416 -7.2416 -5.5334 -5.5334 -4.7887 -3.7558 -2.8828 -1.5897 -1.5504 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5691 -8.3743 -6.9975 -5.3056 -4.8548 -4.5509 -3.9617 -3.4015 -2.4822 -1.3195 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3214 -8.1300 -8.1300 -5.9753 -4.3134 -3.7397 -3.7397 -2.4262 -2.2482 -2.2482 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8278 -9.0934 -7.6435 -6.9214 -3.8415 -3.3096 -3.1432 -2.7271 -1.9272 -1.7822 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8278 -9.0934 -7.6435 -6.9214 -3.8415 -3.3096 -3.1432 -2.7271 -1.9272 -1.7822 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3214 -8.1300 -8.1300 -5.9753 -4.3134 -3.7397 -3.7397 -2.4262 -2.2482 -2.2482 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5691 -8.3743 -6.9975 -5.3056 -4.8548 -4.5509 -3.9617 -3.4015 -2.4822 -1.3195 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0749 -9.3394 -6.5118 -5.7920 -4.8541 -4.1981 -4.0782 -3.3789 -2.1269 -0.8611 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8278 -9.0934 -7.6435 -6.9214 -3.8415 -3.3096 -3.1432 -2.7271 -1.9272 -1.7822 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3357 -8.6039 -8.6039 -7.8759 -3.3703 -2.6739 -2.6739 -1.9801 -1.5791 -1.5150 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3357 -8.6039 -8.6039 -7.8759 -3.3703 -2.6739 -2.6739 -1.9800 -1.5791 -1.5149 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8278 -9.0934 -7.6435 -6.9214 -3.8415 -3.3096 -3.1432 -2.7271 -1.9272 -1.7822 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0749 -9.3394 -6.5118 -5.7920 -4.8541 -4.1981 -4.0782 -3.3789 -2.1269 -0.8611 the Fermi energy is -3.7046 ev ! total energy = -49.51740182 Ry Harris-Foulkes estimate = -49.51740081 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -320.64878286 Ry hartree contribution = 161.12229585 Ry xc contribution = -39.22707122 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257365 Ry pot.stat. contrib. (-muN) = 0.00663283 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000019 0.00000025 0.00002978 atom 2 type 1 force = -0.00000036 0.00000004 0.00002935 atom 3 type 1 force = -0.00000015 -0.00000041 0.00003061 atom 4 type 1 force = 0.00000032 0.00000011 0.00002969 Total force = 0.000060 Total SCF correction = 0.000440 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.003525 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02436, renormalised to 12.02291 total cpu time spent up to now is 55.5 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 4.8 total cpu time spent up to now is 57.9 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8141 -7.2384 -7.2384 -5.5301 -5.5301 -4.7855 -3.7525 -2.8796 -1.5864 -1.5472 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5659 -8.3711 -6.9942 -5.3024 -4.8516 -4.5477 -3.9585 -3.3983 -2.4790 -1.3163 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0717 -9.3362 -6.5085 -5.7888 -4.8509 -4.1949 -4.0750 -3.3757 -2.1236 -0.8579 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0717 -9.3362 -6.5085 -5.7888 -4.8509 -4.1949 -4.0750 -3.3757 -2.1236 -0.8579 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5659 -8.3711 -6.9942 -5.3024 -4.8516 -4.5477 -3.9585 -3.3983 -2.4790 -1.3163 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8141 -7.2384 -7.2384 -5.5301 -5.5301 -4.7855 -3.7525 -2.8796 -1.5864 -1.5472 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5659 -8.3711 -6.9942 -5.3024 -4.8516 -4.5477 -3.9585 -3.3983 -2.4790 -1.3163 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3181 -8.1267 -8.1267 -5.9721 -4.3102 -3.7365 -3.7365 -2.4229 -2.2450 -2.2450 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8245 -9.0902 -7.6403 -6.9181 -3.8383 -3.3064 -3.1400 -2.7238 -1.9240 -1.7790 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8245 -9.0902 -7.6403 -6.9181 -3.8383 -3.3064 -3.1400 -2.7238 -1.9240 -1.7790 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3181 -8.1267 -8.1267 -5.9721 -4.3102 -3.7365 -3.7365 -2.4229 -2.2450 -2.2450 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5659 -8.3711 -6.9942 -5.3024 -4.8516 -4.5477 -3.9585 -3.3983 -2.4790 -1.3163 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0717 -9.3362 -6.5085 -5.7888 -4.8509 -4.1949 -4.0750 -3.3757 -2.1236 -0.8579 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8245 -9.0902 -7.6403 -6.9181 -3.8383 -3.3064 -3.1400 -2.7238 -1.9240 -1.7790 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3325 -8.6007 -8.6007 -7.8727 -3.3671 -2.6707 -2.6707 -1.9769 -1.5759 -1.5117 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3325 -8.6007 -8.6007 -7.8727 -3.3671 -2.6707 -2.6707 -1.9768 -1.5759 -1.5117 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8245 -9.0902 -7.6403 -6.9181 -3.8383 -3.3064 -3.1400 -2.7238 -1.9240 -1.7790 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0717 -9.3362 -6.5085 -5.7888 -4.8509 -4.1949 -4.0750 -3.3757 -2.1236 -0.8579 the Fermi energy is -3.7018 ev ! total energy = -49.51740323 Ry Harris-Foulkes estimate = -49.47949968 Ry estimated scf accuracy < 0.00000068 Ry The total energy is the sum of the following terms: one-electron contribution = -320.60204163 Ry hartree contribution = 161.07501254 Ry xc contribution = -39.22612581 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257911 Ry pot.stat. contrib. (-muN) = 0.00623355 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000024 0.00000006 0.00002503 atom 2 type 1 force = -0.00000019 0.00000002 0.00002497 atom 3 type 1 force = 0.00000004 -0.00000004 0.00002446 atom 4 type 1 force = -0.00000009 -0.00000005 0.00002451 Total force = 0.000049 Total SCF correction = 0.002203 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.003734 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02291, renormalised to 12.02445 total cpu time spent up to now is 59.0 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.1 total cpu time spent up to now is 59.9 secs total energy = -49.51730024 Ry Harris-Foulkes estimate = -49.55746970 Ry estimated scf accuracy < 0.00002064 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 5.9 total cpu time spent up to now is 60.9 secs total energy = -49.51742701 Ry Harris-Foulkes estimate = -49.51742962 Ry estimated scf accuracy < 0.00000555 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 4.7 total cpu time spent up to now is 62.2 secs total energy = -49.51741659 Ry Harris-Foulkes estimate = -49.51741731 Ry estimated scf accuracy < 0.00000247 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.2 total cpu time spent up to now is 62.9 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8115 -7.2358 -7.2358 -5.5275 -5.5275 -4.7832 -3.7500 -2.8770 -1.5839 -1.5449 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5633 -8.3685 -6.9916 -5.2998 -4.8490 -4.5455 -3.9559 -3.3957 -2.4768 -1.3140 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0691 -9.3336 -6.5060 -5.7862 -4.8483 -4.1923 -4.0727 -3.3735 -2.1210 -0.8556 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.0691 -9.3336 -6.5060 -5.7862 -4.8483 -4.1923 -4.0727 -3.3735 -2.1210 -0.8556 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5633 -8.3685 -6.9916 -5.2998 -4.8490 -4.5455 -3.9559 -3.3957 -2.4768 -1.3140 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8115 -7.2358 -7.2358 -5.5275 -5.5275 -4.7832 -3.7500 -2.8770 -1.5839 -1.5449 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5633 -8.3685 -6.9916 -5.2998 -4.8490 -4.5455 -3.9559 -3.3957 -2.4768 -1.3140 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3156 -8.1241 -8.1241 -5.9695 -4.3080 -3.7339 -3.7339 -2.4203 -2.2427 -2.2427 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8220 -9.0876 -7.6377 -6.9156 -3.8360 -3.3038 -3.1377 -2.7212 -1.9214 -1.7767 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8220 -9.0876 -7.6377 -6.9156 -3.8360 -3.3038 -3.1377 -2.7212 -1.9214 -1.7767 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3156 -8.1241 -8.1241 -5.9695 -4.3080 -3.7339 -3.7339 -2.4203 -2.2427 -2.2427 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5633 -8.3685 -6.9916 -5.2998 -4.8490 -4.5455 -3.9559 -3.3957 -2.4768 -1.3140 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0691 -9.3336 -6.5060 -5.7862 -4.8483 -4.1923 -4.0727 -3.3735 -2.1210 -0.8556 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8220 -9.0876 -7.6377 -6.9156 -3.8360 -3.3038 -3.1377 -2.7212 -1.9214 -1.7767 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3299 -8.5981 -8.5981 -7.8701 -3.3648 -2.6685 -2.6685 -1.9747 -1.5733 -1.5091 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3299 -8.5981 -8.5981 -7.8701 -3.3648 -2.6685 -2.6685 -1.9745 -1.5733 -1.5091 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8220 -9.0876 -7.6377 -6.9156 -3.8360 -3.3038 -3.1377 -2.7212 -1.9214 -1.7767 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.0691 -9.3336 -6.5060 -5.7862 -4.8483 -4.1923 -4.0727 -3.3735 -2.1210 -0.8556 the Fermi energy is -3.6989 ev ! total energy = -49.51741048 Ry Harris-Foulkes estimate = -49.51741172 Ry estimated scf accuracy < 0.00000090 Ry The total energy is the sum of the following terms: one-electron contribution = -320.63824598 Ry hartree contribution = 161.11163688 Ry xc contribution = -39.22697077 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257377 Ry pot.stat. contrib. (-muN) = 0.00664594 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000048 0.00000074 0.00013136 atom 2 type 1 force = -0.00000000 -0.00000025 0.00013310 atom 3 type 1 force = 0.00000006 -0.00000046 0.00013167 atom 4 type 1 force = -0.00000053 -0.00000002 0.00013107 Total force = 0.000264 Total SCF correction = 0.001525 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.003945 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02445, renormalised to 12.02282 total cpu time spent up to now is 63.5 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 5.4 total cpu time spent up to now is 64.7 secs total energy = -49.51738261 Ry Harris-Foulkes estimate = -49.47496744 Ry estimated scf accuracy < 0.00001638 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 65.2 secs total energy = -49.51732765 Ry Harris-Foulkes estimate = -49.51733011 Ry estimated scf accuracy < 0.00000269 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 6.7 total cpu time spent up to now is 66.3 secs total energy = -49.51734619 Ry Harris-Foulkes estimate = -49.51735362 Ry estimated scf accuracy < 0.00000901 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 6.5 total cpu time spent up to now is 67.6 secs total energy = -49.51732770 Ry Harris-Foulkes estimate = -49.51732481 Ry estimated scf accuracy < 0.00001081 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -49.51730120 Ry Harris-Foulkes estimate = -49.51731729 Ry estimated scf accuracy < 0.00001430 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 7.0 total cpu time spent up to now is 69.1 secs total energy = -49.51736667 Ry Harris-Foulkes estimate = -49.51737036 Ry estimated scf accuracy < 0.00001297 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 4.7 total cpu time spent up to now is 70.2 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8479 -7.2722 -7.2722 -5.5639 -5.5639 -4.8185 -3.7864 -2.9134 -1.6202 -1.5804 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5997 -8.4049 -7.0280 -5.3362 -4.8854 -4.5807 -3.9923 -3.4321 -2.5121 -1.3495 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.1055 -9.3700 -6.5423 -5.8226 -4.8847 -4.2287 -4.1080 -3.4088 -2.1575 -0.8911 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.1055 -9.3700 -6.5423 -5.8226 -4.8847 -4.2287 -4.1080 -3.4088 -2.1575 -0.8911 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.5997 -8.4049 -7.0280 -5.3362 -4.8854 -4.5807 -3.9923 -3.4321 -2.5121 -1.3495 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8479 -7.2722 -7.2722 -5.5639 -5.5639 -4.8185 -3.7864 -2.9134 -1.6202 -1.5804 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5997 -8.4049 -7.0280 -5.3362 -4.8854 -4.5807 -3.9923 -3.4321 -2.5121 -1.3495 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3520 -8.1605 -8.1605 -6.0059 -4.3432 -3.7703 -3.7703 -2.4568 -2.2781 -2.2781 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8583 -9.1240 -7.6741 -6.9520 -3.8713 -3.3402 -3.1730 -2.7577 -1.9578 -1.8121 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8583 -9.1240 -7.6741 -6.9520 -3.8713 -3.3402 -3.1730 -2.7577 -1.9578 -1.8121 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3520 -8.1605 -8.1605 -6.0059 -4.3432 -3.7703 -3.7703 -2.4568 -2.2781 -2.2781 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.5997 -8.4049 -7.0280 -5.3362 -4.8854 -4.5807 -3.9923 -3.4321 -2.5121 -1.3495 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.1055 -9.3700 -6.5423 -5.8226 -4.8847 -4.2287 -4.1080 -3.4088 -2.1575 -0.8911 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8583 -9.1240 -7.6741 -6.9520 -3.8713 -3.3402 -3.1730 -2.7577 -1.9578 -1.8121 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3663 -8.6345 -8.6345 -7.9065 -3.4001 -2.7038 -2.7038 -2.0100 -1.6097 -1.5456 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3663 -8.6345 -8.6345 -7.9065 -3.4001 -2.7038 -2.7038 -2.0099 -1.6097 -1.5455 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8583 -9.1240 -7.6741 -6.9520 -3.8713 -3.3402 -3.1730 -2.7577 -1.9578 -1.8121 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.1055 -9.3700 -6.5423 -5.8226 -4.8847 -4.2287 -4.1080 -3.4088 -2.1575 -0.8911 the Fermi energy is -3.7353 ev ! total energy = -49.51734573 Ry Harris-Foulkes estimate = -49.51734624 Ry estimated scf accuracy < 0.00000093 Ry The total energy is the sum of the following terms: one-electron contribution = -320.60553799 Ry hartree contribution = 161.07886459 Ry xc contribution = -39.22645729 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257846 Ry pot.stat. contrib. (-muN) = 0.00626620 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000040 0.00000046 0.00008108 atom 2 type 1 force = 0.00000015 -0.00000007 0.00008361 atom 3 type 1 force = 0.00000017 -0.00000044 0.00008223 atom 4 type 1 force = 0.00000008 0.00000005 0.00008317 Total force = 0.000165 Total SCF correction = 0.001598 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.001269 Ry new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 Writing output data file Al001_bc3_vp05.save Check: negative starting charge= -0.000169 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000012 0.000000 Check: negative starting charge= -0.000169 extrapolated charge 12.02282, renormalised to 12.02230 total cpu time spent up to now is 70.8 secs per-process dynamical memory: 15.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 6.0 total cpu time spent up to now is 72.4 secs total energy = -49.51731707 Ry Harris-Foulkes estimate = -49.50368102 Ry estimated scf accuracy < 0.00001573 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.9 total cpu time spent up to now is 73.7 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8628 -7.2871 -7.2871 -5.5789 -5.5789 -4.8324 -3.8013 -2.9284 -1.6351 -1.5945 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -10.6146 -8.4198 -7.0430 -5.3511 -4.9003 -4.5947 -4.0073 -3.4471 -2.5261 -1.3635 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -10.1204 -9.3849 -6.5573 -5.8375 -4.8997 -4.2437 -4.1220 -3.4227 -2.1724 -0.9052 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -10.1204 -9.3849 -6.5573 -5.8375 -4.8997 -4.2437 -4.1220 -3.4228 -2.1724 -0.9052 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -10.6146 -8.4198 -7.0430 -5.3511 -4.9003 -4.5947 -4.0073 -3.4471 -2.5261 -1.3635 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -10.8628 -7.2871 -7.2871 -5.5789 -5.5789 -4.8324 -3.8013 -2.9284 -1.6351 -1.5945 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -10.6146 -8.4198 -7.0430 -5.3511 -4.9003 -4.5947 -4.0073 -3.4471 -2.5261 -1.3635 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3669 -8.1755 -8.1755 -6.0208 -4.3572 -3.7853 -3.7853 -2.4718 -2.2921 -2.2921 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8733 -9.1389 -7.6890 -6.9669 -3.8852 -3.3552 -3.1870 -2.7727 -1.9728 -1.8261 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -9.8733 -9.1389 -7.6890 -6.9669 -3.8852 -3.3552 -3.1870 -2.7727 -1.9728 -1.8261 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -10.3669 -8.1755 -8.1755 -6.0208 -4.3572 -3.7853 -3.7853 -2.4718 -2.2921 -2.2921 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -10.6146 -8.4198 -7.0430 -5.3511 -4.9003 -4.5947 -4.0073 -3.4471 -2.5261 -1.3635 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -10.1204 -9.3849 -6.5573 -5.8375 -4.8997 -4.2437 -4.1220 -3.4227 -2.1724 -0.9052 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8733 -9.1389 -7.6890 -6.9669 -3.8852 -3.3552 -3.1870 -2.7727 -1.9728 -1.8261 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3812 -8.6494 -8.6494 -7.9214 -3.4141 -2.7178 -2.7178 -2.0240 -1.6247 -1.5606 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -9.3812 -8.6494 -8.6494 -7.9214 -3.4141 -2.7178 -2.7178 -2.0239 -1.6247 -1.5606 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -9.8733 -9.1389 -7.6890 -6.9669 -3.8852 -3.3552 -3.1870 -2.7727 -1.9728 -1.8261 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -10.1204 -9.3849 -6.5573 -5.8375 -4.8997 -4.2437 -4.1220 -3.4228 -2.1724 -0.9052 the Fermi energy is -3.7500 ev ! total energy = -49.51732001 Ry Harris-Foulkes estimate = -49.51732141 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = -320.61079224 Ry hartree contribution = 161.08419012 Ry xc contribution = -39.22638308 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00257918 Ry pot.stat. contrib. (-muN) = 0.00614714 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000003 0.00000103 -0.00018465 atom 2 type 1 force = -0.00000038 0.00000060 -0.00018330 atom 3 type 1 force = -0.00000115 -0.00000096 -0.00018189 atom 4 type 1 force = 0.00000150 -0.00000067 -0.00018159 Total force = 0.000366 Total SCF correction = 0.000185 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.000187 Ry bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -49.5173200141 Ry FCP Optimisation : converged ( criteria force < 1.0E-03 ) FCP Optimisation : tot_charge = -0.022303 Begin final coordinates ATOMIC_POSITIONS (bohr) Al 0.000000000 0.000000000 0.000000000 Al 5.411138430 0.000000000 0.000000000 Al 0.000000000 5.411138430 0.000000000 Al 5.411138430 5.411138430 0.000000000 End final coordinates Writing output data file Al001_bc3_vp05.save init_run : 0.51s CPU 0.70s WALL ( 1 calls) electrons : 45.83s CPU 65.10s WALL ( 12 calls) update_pot : 1.93s CPU 2.46s WALL ( 11 calls) forces : 3.32s CPU 4.58s WALL ( 12 calls) Called by init_run: wfcinit : 0.26s CPU 0.37s WALL ( 1 calls) potinit : 0.07s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 38.66s CPU 54.73s WALL ( 66 calls) sum_band : 4.71s CPU 6.71s WALL ( 66 calls) v_of_rho : 2.00s CPU 2.75s WALL ( 68 calls) newd : 0.50s CPU 0.71s WALL ( 68 calls) mix_rho : 0.15s CPU 0.26s WALL ( 66 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.86s WALL ( 2610 calls) cegterg : 37.60s CPU 53.18s WALL ( 1188 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 1188 calls) addusdens : 0.44s CPU 0.60s WALL ( 66 calls) Called by *egterg: h_psi : 21.62s CPU 30.88s WALL ( 5922 calls) s_psi : 1.71s CPU 2.10s WALL ( 5922 calls) g_psi : 0.21s CPU 0.22s WALL ( 4716 calls) cdiaghg : 1.87s CPU 2.74s WALL ( 5526 calls) Called by h_psi: h_psi:pot : 21.42s CPU 30.66s WALL ( 5922 calls) h_psi:calbec : 2.58s CPU 3.58s WALL ( 5922 calls) vloc_psi : 17.07s CPU 24.90s WALL ( 5922 calls) add_vuspsi : 1.74s CPU 2.15s WALL ( 5922 calls) General routines calbec : 3.96s CPU 5.78s WALL ( 7974 calls) fft : 0.72s CPU 1.71s WALL ( 1069 calls) fftw : 17.23s CPU 25.88s WALL ( 84242 calls) davcio : 0.00s CPU 0.00s WALL ( 18 calls) Parallel routines fft_scatter : 8.30s CPU 16.08s WALL ( 85311 calls) PWSCF : 0m52.91s CPU 1m14.44s WALL This run was terminated on: 10:35:13 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=