Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:35:13 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 = -4.7530 eV = -0.3493 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 1.3 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 6.1 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 7.0 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 7.8 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 9.7 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 11.0 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 11.9 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 12.9 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 13.4 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 = -0.036449 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_vm05.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 11.98502 total cpu time spent up to now is 14.0 secs per-process dynamical memory: 15.2 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 = 1.07E-09, avg # of iterations = 10.4 total cpu time spent up to now is 15.8 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 -2.4771 -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 -2.5156 -2.1294 -2.0653 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 -4.2593 ev ! total energy = -49.51663762 Ry Harris-Foulkes estimate = -49.12533643 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = -319.76644541 Ry hartree contribution = 160.23451023 Ry xc contribution = -39.20940598 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00270395 Ry pot.stat. contrib. (-muN) = -0.00468973 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000004 -0.00000004 0.00000392 atom 2 type 1 force = 0.00000004 0.00000002 0.00000494 atom 3 type 1 force = 0.00000099 0.00000009 0.00000498 atom 4 type 1 force = -0.00000099 -0.00000008 0.00000472 Total force = 0.000009 Total SCF correction = 0.009634 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = -0.036288 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_vm05.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 11.98502, renormalised to 11.97010 total cpu time spent up to now is 16.4 secs per-process dynamical memory: 15.2 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 17.2 secs total energy = -49.51716152 Ry Harris-Foulkes estimate = -49.12800825 Ry estimated scf accuracy < 0.00052187 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 17.7 secs total energy = -49.51767546 Ry Harris-Foulkes estimate = -49.51791739 Ry estimated scf accuracy < 0.00022359 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 6.2 total cpu time spent up to now is 18.5 secs total energy = -49.51662900 Ry Harris-Foulkes estimate = -49.51775577 Ry estimated scf accuracy < 0.00123269 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 8.9 total cpu time spent up to now is 19.9 secs total energy = -49.51956942 Ry Harris-Foulkes estimate = -49.51900764 Ry estimated scf accuracy < 0.00308707 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 4.8 total cpu time spent up to now is 20.6 secs total energy = -49.51749880 Ry Harris-Foulkes estimate = -49.51981649 Ry estimated scf accuracy < 0.00526220 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 7.4 total cpu time spent up to now is 21.9 secs total energy = -49.51762598 Ry Harris-Foulkes estimate = -49.51770305 Ry estimated scf accuracy < 0.00009900 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.27E-07, avg # of iterations = 5.9 total cpu time spent up to now is 22.9 secs total energy = -49.51757718 Ry Harris-Foulkes estimate = -49.51758316 Ry estimated scf accuracy < 0.00004953 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 1.3 total cpu time spent up to now is 23.3 secs total energy = -49.51755608 Ry Harris-Foulkes estimate = -49.51756198 Ry estimated scf accuracy < 0.00004988 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.8 secs total energy = -49.51756137 Ry Harris-Foulkes estimate = -49.51756998 Ry estimated scf accuracy < 0.00003951 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.3 secs total energy = -49.51757367 Ry Harris-Foulkes estimate = -49.51758649 Ry estimated scf accuracy < 0.00002334 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.7 total cpu time spent up to now is 24.8 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -12.0611 -8.4856 -8.4856 -6.7776 -6.7776 -5.9973 -5.0005 -4.1287 -2.8325 -2.7656 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.8129 -9.6182 -8.2415 -6.5499 -6.0991 -5.7598 -5.2062 -4.6467 -3.6939 -2.5350 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -11.3187 -10.5833 -7.7558 -7.0362 -6.0986 -5.4428 -5.2876 -4.5892 -3.3713 -2.0770 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -11.3187 -10.5833 -7.7558 -7.0362 -6.0986 -5.4428 -5.2876 -4.5892 -3.3713 -2.0772 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.8129 -9.6182 -8.2415 -6.5499 -6.0991 -5.7598 -5.2062 -4.6467 -3.6939 -2.5349 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -12.0611 -8.4856 -8.4856 -6.7776 -6.7776 -5.9973 -5.0005 -4.1288 -2.8325 -2.7656 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.8129 -9.6182 -8.2415 -6.5499 -6.0991 -5.7598 -5.2062 -4.6467 -3.6939 -2.5349 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -11.5652 -9.3739 -9.3739 -7.2195 -5.5225 -4.9843 -4.9842 -3.6722 -3.4602 -3.4602 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -11.0716 -10.3373 -8.8875 -8.1654 -5.0511 -4.5543 -4.3537 -3.9722 -3.1718 -2.9949 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -11.0716 -10.3373 -8.8875 -8.1654 -5.0511 -4.5543 -4.3534 -3.9722 -3.1717 -2.9949 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -11.5652 -9.3739 -9.3739 -7.2195 -5.5225 -4.9842 -4.9842 -3.6722 -3.4603 -3.4603 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.8129 -9.6182 -8.2415 -6.5499 -6.0991 -5.7598 -5.2062 -4.6467 -3.6940 -2.5349 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -11.3187 -10.5833 -7.7558 -7.0362 -6.0986 -5.4428 -5.2876 -4.5892 -3.3713 -2.0770 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -11.0716 -10.3373 -8.8875 -8.1654 -5.0511 -4.5543 -4.3533 -3.9722 -3.1717 -2.9949 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -10.5796 -9.8478 -9.8478 -9.1199 -4.5804 -3.8849 -3.8845 -3.1920 -2.8242 -2.7611 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -10.5796 -9.8478 -9.8478 -9.1199 -4.5804 -3.8850 -3.8849 -3.1920 -2.8242 -2.7611 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -11.0716 -10.3373 -8.8875 -8.1654 -5.0511 -4.5543 -4.3533 -3.9722 -3.1718 -2.9946 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -11.3187 -10.5833 -7.7558 -7.0362 -6.0986 -5.4428 -5.2876 -4.5892 -3.3713 -2.0772 the Fermi energy is -4.9502 ev ! total energy = -49.51762723 Ry Harris-Foulkes estimate = -49.51762397 Ry estimated scf accuracy < 0.00000049 Ry The total energy is the sum of the following terms: one-electron contribution = -319.54772888 Ry hartree contribution = 160.01979778 Ry xc contribution = -39.20817509 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00274145 Ry pot.stat. contrib. (-muN) = -0.01087681 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000178 0.00000165 0.00046528 atom 2 type 1 force = -0.00000152 -0.00000032 0.00047095 atom 3 type 1 force = 0.00000551 -0.00000249 0.00047452 atom 4 type 1 force = -0.00000577 0.00000116 0.00046764 Total force = 0.000939 Total SCF correction = 0.000735 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.014492 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_vm05.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 11.97010, renormalised to 11.97436 total cpu time spent up to now is 25.4 secs per-process dynamical memory: 15.9 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 = 7.90E-09, avg # of iterations = 8.6 total cpu time spent up to now is 27.2 secs total energy = -49.51759112 Ry Harris-Foulkes estimate = -49.62873301 Ry estimated scf accuracy < 0.00001592 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 5.7 total cpu time spent up to now is 28.0 secs total energy = -49.51734978 Ry Harris-Foulkes estimate = -49.51736491 Ry estimated scf accuracy < 0.00006974 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.5 secs total energy = -49.51737086 Ry Harris-Foulkes estimate = -49.51737384 Ry estimated scf accuracy < 0.00003814 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29.0 secs total energy = -49.51736677 Ry Harris-Foulkes estimate = -49.51737780 Ry estimated scf accuracy < 0.00003074 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 4.2 total cpu time spent up to now is 30.2 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.9612 -8.3857 -8.3857 -6.6777 -6.6777 -5.8998 -4.9005 -4.0287 -2.7326 -2.6679 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.7130 -9.5183 -8.1415 -6.4500 -5.9992 -5.6623 -5.1063 -4.5467 -3.5964 -2.4372 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -11.2188 -10.4834 -7.6559 -6.9362 -5.9986 -5.3428 -5.1901 -4.4916 -3.2714 -1.9793 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -11.2188 -10.4834 -7.6559 -6.9362 -5.9986 -5.3428 -5.1901 -4.4916 -3.2715 -1.9793 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.7130 -9.5183 -8.1415 -6.4500 -5.9992 -5.6623 -5.1063 -4.5467 -3.5964 -2.4372 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.9612 -8.3857 -8.3857 -6.6777 -6.6777 -5.8998 -4.9005 -4.0287 -2.7326 -2.6679 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.7130 -9.5183 -8.1415 -6.4500 -5.9992 -5.6623 -5.1063 -4.5467 -3.5964 -2.4372 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -11.4653 -9.2740 -9.2740 -7.1195 -5.4250 -4.8843 -4.8843 -3.5722 -3.3625 -3.3625 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.9717 -10.2374 -8.7876 -8.0655 -4.9536 -4.4544 -4.2561 -3.8722 -3.0719 -2.8971 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.9717 -10.2374 -8.7876 -8.0655 -4.9536 -4.4544 -4.2561 -3.8723 -3.0719 -2.8971 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -11.4653 -9.2740 -9.2740 -7.1195 -5.4250 -4.8843 -4.8843 -3.5721 -3.3626 -3.3626 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.7130 -9.5183 -8.1415 -6.4500 -5.9992 -5.6623 -5.1063 -4.5467 -3.5963 -2.4372 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -11.2188 -10.4834 -7.6559 -6.9362 -5.9986 -5.3428 -5.1901 -4.4916 -3.2714 -1.9793 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.9717 -10.2374 -8.7876 -8.0655 -4.9536 -4.4544 -4.2561 -3.8722 -3.0719 -2.8971 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -10.4797 -9.7479 -9.7479 -9.0199 -4.4829 -3.7873 -3.7873 -3.0944 -2.7243 -2.6611 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -10.4797 -9.7479 -9.7479 -9.0199 -4.4829 -3.7873 -3.7873 -3.0943 -2.7243 -2.6610 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.9717 -10.2374 -8.7876 -8.0655 -4.9536 -4.4544 -4.2561 -3.8722 -3.0720 -2.8971 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -11.2188 -10.4834 -7.6559 -6.9362 -5.9986 -5.3428 -5.1901 -4.4916 -3.2715 -1.9793 the Fermi energy is -4.8500 ev ! total energy = -49.51742693 Ry Harris-Foulkes estimate = -49.51742559 Ry estimated scf accuracy < 0.00000032 Ry The total energy is the sum of the following terms: one-electron contribution = -319.64516211 Ry hartree contribution = 160.11710895 Ry xc contribution = -39.20960382 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00272770 Ry pot.stat. contrib. (-muN) = -0.00913946 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000021 0.00000066 0.00002297 atom 2 type 1 force = -0.00000019 -0.00000032 0.00002474 atom 3 type 1 force = -0.00000023 -0.00000077 0.00002802 atom 4 type 1 force = 0.00000063 0.00000043 0.00002769 Total force = 0.000052 Total SCF correction = 0.000811 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.007132 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_vm05.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 11.97436, renormalised to 11.97729 total cpu time spent up to now is 31.4 secs per-process dynamical memory: 15.9 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 = 6.47E-09, avg # of iterations = 5.0 total cpu time spent up to now is 33.9 secs total energy = -49.51740237 Ry Harris-Foulkes estimate = -49.59393883 Ry estimated scf accuracy < 0.00000164 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 6.2 total cpu time spent up to now is 35.5 secs total energy = -49.51727407 Ry Harris-Foulkes estimate = -49.51726867 Ry estimated scf accuracy < 0.00001688 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 5.5 total cpu time spent up to now is 36.6 secs total energy = -49.51725829 Ry Harris-Foulkes estimate = -49.51726168 Ry estimated scf accuracy < 0.00004437 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 37.1 secs total energy = -49.51725439 Ry Harris-Foulkes estimate = -49.51726472 Ry estimated scf accuracy < 0.00003725 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 6.4 total cpu time spent up to now is 38.2 secs total energy = -49.51728006 Ry Harris-Foulkes estimate = -49.51728022 Ry estimated scf accuracy < 0.00000551 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 38.7 secs total energy = -49.51728628 Ry Harris-Foulkes estimate = -49.51728622 Ry estimated scf accuracy < 0.00000365 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.9 total cpu time spent up to now is 39.9 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8889 -8.3134 -8.3134 -6.6054 -6.6054 -5.8296 -4.8282 -3.9563 -2.6604 -2.5973 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.6407 -9.4460 -8.0692 -6.3777 -5.9269 -5.5921 -5.0339 -4.4743 -3.5260 -2.3666 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -11.1465 -10.4111 -7.5836 -6.8639 -5.9263 -5.2705 -5.1198 -4.4213 -3.1992 -1.9087 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -11.1465 -10.4111 -7.5836 -6.8639 -5.9263 -5.2705 -5.1198 -4.4213 -3.1992 -1.9087 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.6407 -9.4460 -8.0692 -6.3777 -5.9269 -5.5921 -5.0339 -4.4743 -3.5260 -2.3666 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8889 -8.3134 -8.3134 -6.6054 -6.6054 -5.8296 -4.8282 -3.9563 -2.6604 -2.5973 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.6407 -9.4460 -8.0692 -6.3777 -5.9269 -5.5921 -5.0339 -4.4743 -3.5260 -2.3666 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3930 -9.2017 -9.2017 -7.0472 -5.3548 -4.8119 -4.8119 -3.4997 -3.2921 -3.2921 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8994 -10.1651 -8.7153 -7.9932 -4.8832 -4.3820 -4.1858 -3.7999 -2.9997 -2.8267 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8994 -10.1651 -8.7153 -7.9932 -4.8832 -4.3820 -4.1858 -3.7999 -2.9996 -2.8267 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3930 -9.2017 -9.2017 -7.0472 -5.3548 -4.8119 -4.8119 -3.4997 -3.2922 -3.2922 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.6407 -9.4460 -8.0692 -6.3777 -5.9269 -5.5921 -5.0339 -4.4743 -3.5260 -2.3666 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -11.1465 -10.4111 -7.5836 -6.8639 -5.9263 -5.2705 -5.1198 -4.4213 -3.1992 -1.9087 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8994 -10.1651 -8.7153 -7.9932 -4.8832 -4.3820 -4.1858 -3.7999 -2.9997 -2.8267 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -10.4074 -9.6756 -9.6756 -8.9476 -4.4125 -3.7170 -3.7170 -3.0240 -2.6520 -2.5886 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -10.4074 -9.6756 -9.6756 -8.9476 -4.4125 -3.7170 -3.7170 -3.0239 -2.6520 -2.5886 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8994 -10.1651 -8.7153 -7.9932 -4.8832 -4.3820 -4.1858 -3.7999 -2.9997 -2.8267 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -11.1465 -10.4111 -7.5836 -6.8639 -5.9263 -5.2705 -5.1198 -4.4213 -3.1992 -1.9087 the Fermi energy is -4.7777 ev ! total energy = -49.51730027 Ry Harris-Foulkes estimate = -49.51730062 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = -319.70337290 Ry hartree contribution = 160.17511939 Ry xc contribution = -39.21045164 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00271853 Ry pot.stat. contrib. (-muN) = -0.00797381 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000023 -0.00000003 0.00000866 atom 2 type 1 force = -0.00000002 -0.00000030 0.00000883 atom 3 type 1 force = 0.00000002 0.00000017 0.00000932 atom 4 type 1 force = 0.00000023 0.00000016 0.00000847 Total force = 0.000018 Total SCF correction = 0.000275 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.001816 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_vm05.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 11.97729, renormalised to 11.97804 total cpu time spent up to now is 40.5 secs per-process dynamical memory: 15.9 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 = 6.74E-10, avg # of iterations = 6.3 total cpu time spent up to now is 42.1 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8859 -8.3104 -8.3104 -6.6024 -6.6024 -5.8266 -4.8253 -3.9534 -2.6575 -2.5943 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.6378 -9.4431 -8.0663 -6.3747 -5.9239 -5.5890 -5.0310 -4.4714 -3.5230 -2.3636 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -11.1435 -10.4081 -7.5806 -6.8610 -5.9233 -5.2675 -5.1168 -4.4183 -3.1962 -1.9057 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -11.1435 -10.4081 -7.5806 -6.8610 -5.9233 -5.2675 -5.1168 -4.4183 -3.1962 -1.9057 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.6378 -9.4431 -8.0663 -6.3747 -5.9239 -5.5890 -5.0310 -4.4714 -3.5230 -2.3636 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8859 -8.3104 -8.3104 -6.6024 -6.6024 -5.8266 -4.8253 -3.9534 -2.6574 -2.5943 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.6378 -9.4431 -8.0663 -6.3747 -5.9239 -5.5890 -5.0310 -4.4714 -3.5230 -2.3636 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3900 -9.1987 -9.1987 -7.0443 -5.3517 -4.8090 -4.8090 -3.4968 -3.2891 -3.2891 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8964 -10.1621 -8.7123 -7.9902 -4.8802 -4.3791 -4.1827 -3.7969 -2.9967 -2.8237 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8964 -10.1621 -8.7123 -7.9902 -4.8802 -4.3791 -4.1827 -3.7969 -2.9967 -2.8237 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3900 -9.1987 -9.1987 -7.0443 -5.3517 -4.8090 -4.8090 -3.4968 -3.2891 -3.2891 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.6378 -9.4431 -8.0663 -6.3747 -5.9239 -5.5890 -5.0310 -4.4714 -3.5230 -2.3636 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -11.1435 -10.4081 -7.5806 -6.8610 -5.9233 -5.2675 -5.1168 -4.4183 -3.1962 -1.9057 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8964 -10.1621 -8.7123 -7.9902 -4.8802 -4.3791 -4.1827 -3.7969 -2.9967 -2.8237 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -10.4044 -9.6727 -9.6727 -8.9447 -4.4095 -3.7139 -3.7139 -3.0209 -2.6490 -2.5857 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -10.4044 -9.6727 -9.6727 -8.9447 -4.4095 -3.7140 -3.7140 -3.0209 -2.6490 -2.5856 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8964 -10.1621 -8.7123 -7.9902 -4.8802 -4.3791 -4.1827 -3.7969 -2.9967 -2.8237 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -11.1435 -10.4081 -7.5806 -6.8610 -5.9233 -5.2675 -5.1168 -4.4183 -3.1962 -1.9057 the Fermi energy is -4.7745 ev ! total energy = -49.51729390 Ry Harris-Foulkes estimate = -49.53677915 Ry estimated scf accuracy < 0.00000022 Ry The total energy is the sum of the following terms: one-electron contribution = -319.71767078 Ry hartree contribution = 160.18963341 Ry xc contribution = -39.21093150 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00271560 Ry pot.stat. contrib. (-muN) = -0.00770665 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000002 -0.00000022 0.00000025 atom 2 type 1 force = -0.00000001 -0.00000005 -0.00000004 atom 3 type 1 force = -0.00000010 0.00000018 0.00000017 atom 4 type 1 force = 0.00000013 0.00000009 0.00000039 Total force = 0.000001 Total SCF correction = 0.000278 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.001582 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_vm05.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 11.97804, renormalised to 11.97869 total cpu time spent up to now is 42.7 secs per-process dynamical memory: 15.9 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 = 2.00E-09, avg # of iterations = 3.9 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8695 -8.2940 -8.2940 -6.5859 -6.5859 -5.8111 -4.8088 -3.9368 -2.6411 -2.5787 k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev): -11.6213 -9.4266 -8.0498 -6.3582 -5.9074 -5.5735 -5.0145 -4.4548 -3.5075 -2.3480 k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev): -11.1271 -10.3917 -7.5642 -6.8445 -5.9068 -5.2510 -5.1013 -4.4028 -3.1797 -1.8900 k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev): -11.1271 -10.3917 -7.5642 -6.8445 -5.9068 -5.2510 -5.1013 -4.4028 -3.1797 -1.8900 k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev): -11.6213 -9.4266 -8.0498 -6.3582 -5.9074 -5.5735 -5.0145 -4.4548 -3.5075 -2.3480 k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev): -11.8695 -8.2940 -8.2940 -6.5859 -6.5859 -5.8111 -4.8088 -3.9368 -2.6411 -2.5787 k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev): -11.6213 -9.4266 -8.0498 -6.3582 -5.9074 -5.5735 -5.0145 -4.4548 -3.5074 -2.3480 k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3736 -9.1822 -9.1822 -7.0278 -5.3363 -4.7925 -4.7925 -3.4802 -3.2736 -3.2736 k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8800 -10.1457 -8.6959 -7.9738 -4.8647 -4.3626 -4.1672 -3.7804 -2.9802 -2.8081 k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev): -10.8800 -10.1457 -8.6959 -7.9738 -4.8647 -4.3626 -4.1672 -3.7804 -2.9802 -2.8081 k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev): -11.3736 -9.1822 -9.1822 -7.0278 -5.3363 -4.7925 -4.7925 -3.4802 -3.2736 -3.2736 k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev): -11.6213 -9.4266 -8.0498 -6.3582 -5.9074 -5.5735 -5.0145 -4.4548 -3.5074 -2.3480 k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev): -11.1271 -10.3917 -7.5642 -6.8445 -5.9068 -5.2510 -5.1013 -4.4028 -3.1797 -1.8900 k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8800 -10.1457 -8.6959 -7.9738 -4.8647 -4.3626 -4.1672 -3.7804 -2.9802 -2.8081 k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev): -10.3879 -9.6562 -9.6562 -8.9282 -4.3940 -3.6984 -3.6984 -3.0054 -2.6325 -2.5691 k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev): -10.3879 -9.6562 -9.6562 -8.9282 -4.3940 -3.6984 -3.6984 -3.0054 -2.6325 -2.5691 k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev): -10.8800 -10.1457 -8.6959 -7.9738 -4.8647 -4.3626 -4.1672 -3.7804 -2.9802 -2.8081 k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev): -11.1271 -10.3917 -7.5642 -6.8445 -5.9068 -5.2510 -5.1013 -4.4028 -3.1797 -1.8900 the Fermi energy is -4.7582 ev ! total energy = -49.51726681 Ry Harris-Foulkes estimate = -49.53425068 Ry estimated scf accuracy < 0.00000035 Ry The total energy is the sum of the following terms: one-electron contribution = -319.73808369 Ry hartree contribution = 160.20993003 Ry xc contribution = -39.21104335 Ry ewald contribution = 149.23209722 Ry smearing contrib. (-TS) = -0.00271411 Ry pot.stat. contrib. (-muN) = -0.00745291 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000007 0.00000010 0.00001258 atom 2 type 1 force = 0.00000001 -0.00000023 0.00001324 atom 3 type 1 force = -0.00000006 0.00000008 0.00001313 atom 4 type 1 force = 0.00000012 0.00000005 0.00001267 Total force = 0.000026 Total SCF correction = 0.001219 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization FCP Optimisation: Force acting on FCP = 0.000385 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 = -49.5172668080 Ry FCP Optimisation : converged ( criteria force < 1.0E-03 ) FCP Optimisation : tot_charge = 0.021311 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_vm05.save init_run : 0.64s CPU 1.26s WALL ( 1 calls) electrons : 28.84s CPU 38.81s WALL ( 7 calls) update_pot : 1.06s CPU 1.40s WALL ( 6 calls) forces : 1.88s CPU 2.48s WALL ( 7 calls) Called by init_run: wfcinit : 0.39s CPU 0.72s WALL ( 1 calls) potinit : 0.08s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 24.61s CPU 33.14s WALL ( 40 calls) sum_band : 2.82s CPU 3.87s WALL ( 40 calls) v_of_rho : 1.13s CPU 1.43s WALL ( 41 calls) newd : 0.29s CPU 0.37s WALL ( 41 calls) mix_rho : 0.06s CPU 0.08s WALL ( 40 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.50s WALL ( 1584 calls) cegterg : 24.04s CPU 32.30s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 720 calls) addusdens : 0.31s CPU 0.33s WALL ( 40 calls) Called by *egterg: h_psi : 13.64s CPU 18.86s WALL ( 3711 calls) s_psi : 1.14s CPU 1.32s WALL ( 3711 calls) g_psi : 0.08s CPU 0.13s WALL ( 2973 calls) cdiaghg : 1.34s CPU 1.85s WALL ( 3477 calls) Called by h_psi: h_psi:pot : 13.52s CPU 18.73s WALL ( 3711 calls) h_psi:calbec : 1.63s CPU 2.17s WALL ( 3711 calls) vloc_psi : 10.72s CPU 15.21s WALL ( 3711 calls) add_vuspsi : 1.14s CPU 1.34s WALL ( 3711 calls) General routines calbec : 2.46s CPU 3.24s WALL ( 4935 calls) fft : 0.35s CPU 0.86s WALL ( 641 calls) fftw : 10.74s CPU 15.69s WALL ( 53216 calls) davcio : 0.00s CPU 0.00s WALL ( 18 calls) Parallel routines fft_scatter : 4.99s CPU 9.54s WALL ( 53857 calls) PWSCF : 33.08s CPU 44.75s WALL This run was terminated on: 10:35:57 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=