Program PWSCF v.6.4.1 starts on 17Sep2020 at 15:37:46 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 & OpenMP), running on 40 processor cores Number of MPI processes: 40 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 40 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 file Ti.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 12 3 1453 364 55 Max 32 13 4 1464 373 62 Sum 1273 511 151 58365 14785 2333 bravais-lattice index = 4 lattice parameter (alat) = 5.5460 a.u. unit-cell volume = 234.4483 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 5.546000 celldm(2)= 0.000000 celldm(3)= 1.587000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.587000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.630120 ) PseudoPot. # 1 for Ti read from file: ./Ti.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d49698f39dce46b635f166fdc66dbb7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.5000000 0.2886751 1.1902500 ) 2 Ti tau( 2) = ( -0.0000000 0.5773503 0.3967500 ) number of k points= 4 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.4330127 0.0787650), wk = 0.5000000 k( 2) = ( 0.2500000 0.4330127 0.2362949), wk = 0.5000000 k( 3) = ( 0.2500000 -0.1443376 0.0787650), wk = 0.5000000 k( 4) = ( 0.2500000 -0.1443376 0.2362949), wk = 0.5000000 Dense grid: 58365 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 14785 G-vectors FFT dimensions: ( 27, 27, 48) Estimated max dynamical RAM per process > 10.66 MB Estimated total dynamical RAM > 426.22 MB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 23.99704, renormalised to 24.00000 Starting wfcs are 20 randomized atomic wfcs total cpu time spent up to now is 2.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 2.7 secs total energy = -239.45172795 Ry Harris-Foulkes estimate = -239.48372914 Ry estimated scf accuracy < 0.08617333 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 2.8 secs total energy = -239.45444096 Ry Harris-Foulkes estimate = -239.45895827 Ry estimated scf accuracy < 0.01222854 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 3.0 total cpu time spent up to now is 2.9 secs total energy = -239.45630174 Ry Harris-Foulkes estimate = -239.45657027 Ry estimated scf accuracy < 0.00128762 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.37E-06, avg # of iterations = 3.2 total cpu time spent up to now is 3.0 secs total energy = -239.45627674 Ry Harris-Foulkes estimate = -239.45667291 Ry estimated scf accuracy < 0.00064789 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 2.8 total cpu time spent up to now is 3.1 secs total energy = -239.45646133 Ry Harris-Foulkes estimate = -239.45648607 Ry estimated scf accuracy < 0.00004970 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.8 total cpu time spent up to now is 3.2 secs total energy = -239.45647217 Ry Harris-Foulkes estimate = -239.45647197 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.61E-10, avg # of iterations = 5.8 total cpu time spent up to now is 3.3 secs total energy = -239.45647278 Ry Harris-Foulkes estimate = -239.45647288 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3.4 secs total energy = -239.45647284 Ry Harris-Foulkes estimate = -239.45647282 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 2.2 total cpu time spent up to now is 3.4 secs total energy = -239.45647286 Ry Harris-Foulkes estimate = -239.45647284 Ry estimated scf accuracy < 4.5E-09 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.8 total cpu time spent up to now is 3.5 secs total energy = -239.45647286 Ry Harris-Foulkes estimate = -239.45647286 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.47E-12, avg # of iterations = 2.8 total cpu time spent up to now is 3.6 secs End of self-consistent calculation k = 0.2500 0.4330 0.0788 ( 1836 PWs) bands (ev): -43.3427 -43.3009 -19.8270 -19.7998 -19.6772 -19.6313 -19.5054 -19.5005 11.1291 11.7282 12.1468 12.2908 13.5761 13.9457 14.5184 15.8821 k = 0.2500 0.4330 0.2363 ( 1844 PWs) bands (ev): -43.3305 -43.3131 -19.8977 -19.8635 -19.6423 -19.5933 -19.4922 -19.4491 11.2992 11.5470 12.5236 12.8477 13.3046 13.4909 14.6380 15.3690 k = 0.2500-0.1443 0.0788 ( 1839 PWs) bands (ev): -43.4052 -43.3110 -19.9432 -19.6443 -19.5779 -19.4880 -19.4255 -19.3586 8.9140 11.6283 12.3709 13.0153 13.9975 14.3828 14.4299 15.3438 k = 0.2500-0.1443 0.2363 ( 1846 PWs) bands (ev): -43.3778 -43.3388 -19.8664 -19.7266 -19.5466 -19.4540 -19.4503 -19.3968 9.6720 10.8823 12.5262 13.1276 13.6259 14.0916 14.6029 15.0567 the Fermi energy is 13.2241 ev ! total energy = -239.45647287 Ry Harris-Foulkes estimate = -239.45647286 Ry estimated scf accuracy < 3.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -80.96218631 Ry hartree contribution = 48.51622463 Ry xc contribution = -37.06418315 Ry ewald contribution = -169.93733614 Ry smearing contrib. (-TS) = -0.00899190 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 49.54 0.00066585 0.00000000 0.00000000 97.95 0.00 0.00 0.00000000 0.00066585 0.00000000 0.00 97.95 0.00 0.00000000 0.00000000 -0.00032143 0.00 0.00 -47.28 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -239.4564728687 Ry new trust radius = 0.0509767997 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 240.37152 a.u.^3 ( 35.61938 Ang^3 ) density = 4.46302 g/cm^3 CELL_PARAMETERS (alat= 5.54600000) 1.016646349 0.000000000 0.000000000 -0.508323175 0.880441565 0.000000000 0.000000000 0.000000000 1.574247325 ATOMIC_POSITIONS (crystal) Ti 0.666666687 0.333333343 0.750000000 Ti 0.333333343 0.666666687 0.250000000 Writing output data file Ti.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 24.59133, renormalised to 24.00000 total cpu time spent up to now is 3.8 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 total cpu time spent up to now is 3.9 secs total energy = -239.38125554 Ry Harris-Foulkes estimate = -238.02109837 Ry estimated scf accuracy < 0.07982332 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4.0 secs total energy = -239.46369175 Ry Harris-Foulkes estimate = -239.47667062 Ry estimated scf accuracy < 0.04883307 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.1 secs total energy = -239.46035483 Ry Harris-Foulkes estimate = -239.46554631 Ry estimated scf accuracy < 0.01623749 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.77E-05, avg # of iterations = 2.5 total cpu time spent up to now is 4.2 secs total energy = -239.46104023 Ry Harris-Foulkes estimate = -239.46177594 Ry estimated scf accuracy < 0.00271564 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.2 total cpu time spent up to now is 4.2 secs total energy = -239.46090750 Ry Harris-Foulkes estimate = -239.46115295 Ry estimated scf accuracy < 0.00093887 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.91E-06, avg # of iterations = 2.5 total cpu time spent up to now is 4.3 secs total energy = -239.46087236 Ry Harris-Foulkes estimate = -239.46098296 Ry estimated scf accuracy < 0.00023653 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.86E-07, avg # of iterations = 2.2 total cpu time spent up to now is 4.3 secs total energy = -239.46090222 Ry Harris-Foulkes estimate = -239.46090730 Ry estimated scf accuracy < 0.00000659 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 4.0 total cpu time spent up to now is 4.4 secs total energy = -239.46090383 Ry Harris-Foulkes estimate = -239.46090839 Ry estimated scf accuracy < 0.00000719 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4.5 secs total energy = -239.46090678 Ry Harris-Foulkes estimate = -239.46090647 Ry estimated scf accuracy < 0.00000103 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 1.8 total cpu time spent up to now is 4.6 secs total energy = -239.46090558 Ry Harris-Foulkes estimate = -239.46090683 Ry estimated scf accuracy < 0.00000199 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4.7 secs total energy = -239.46090615 Ry Harris-Foulkes estimate = -239.46090617 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4.7 secs total energy = -239.46090613 Ry Harris-Foulkes estimate = -239.46090615 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs End of self-consistent calculation k = 0.2459 0.4259 0.0794 ( 1836 PWs) bands (ev): -43.7950 -43.7536 -20.2629 -20.2204 -20.1061 -20.0772 -19.9516 -19.9403 10.6947 11.3950 11.7595 11.8675 13.1810 13.5472 14.1686 15.4809 k = 0.2459 0.4259 0.2382 ( 1844 PWs) bands (ev): -43.7829 -43.7657 -20.3301 -20.2913 -20.0831 -20.0259 -19.9343 -19.8910 10.9181 11.2116 12.1448 12.4404 12.9205 13.1002 14.2297 14.9224 k = 0.2459-0.1420 0.0794 ( 1839 PWs) bands (ev): -43.8504 -43.7575 -20.3780 -20.0831 -20.0161 -19.9551 -19.8736 -19.8208 8.5308 11.2636 12.0631 12.6000 13.6565 13.8554 14.0479 14.8562 k = 0.2459-0.1420 0.2382 ( 1846 PWs) bands (ev): -43.8233 -43.7848 -20.3047 -20.1670 -19.9861 -19.9160 -19.8959 -19.8604 9.3114 10.5526 12.1643 12.7282 13.2818 13.7278 14.0723 14.5432 the Fermi energy is 12.8289 ev ! total energy = -239.46090614 Ry Harris-Foulkes estimate = -239.46090614 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -83.15995514 Ry hartree contribution = 49.21802851 Ry xc contribution = -37.02647080 Ry ewald contribution = -168.48400680 Ry smearing contrib. (-TS) = -0.00850191 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 13.57 0.00030986 -0.00000000 0.00000000 45.58 -0.00 0.00 0.00000000 0.00030986 0.00000000 0.00 45.58 0.00 -0.00000000 -0.00000000 -0.00034295 -0.00 -0.00 -50.45 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -239.4564728687 Ry enthalpy new = -239.4609061398 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0639873744 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 244.62649 a.u.^3 ( 36.24991 Ang^3 ) density = 4.38539 g/cm^3 CELL_PARAMETERS (alat= 5.54600000) 1.036353819 0.000000000 -0.000000000 -0.518176910 0.897508735 -0.000000000 0.000000000 0.000000000 1.541761361 ATOMIC_POSITIONS (crystal) Ti 0.666666687 0.333333343 0.750000000 Ti 0.333333343 0.666666687 0.250000000 Writing output data file Ti.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 24.41740, renormalised to 24.00000 total cpu time spent up to now is 5.0 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 total cpu time spent up to now is 5.2 secs total energy = -239.42115383 Ry Harris-Foulkes estimate = -238.42325314 Ry estimated scf accuracy < 0.04296753 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5.2 secs total energy = -239.46527845 Ry Harris-Foulkes estimate = -239.47250401 Ry estimated scf accuracy < 0.02748534 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.3 secs total energy = -239.46307167 Ry Harris-Foulkes estimate = -239.46630606 Ry estimated scf accuracy < 0.00921390 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.84E-05, avg # of iterations = 2.8 total cpu time spent up to now is 5.4 secs total energy = -239.46349296 Ry Harris-Foulkes estimate = -239.46403500 Ry estimated scf accuracy < 0.00107047 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 2.5 total cpu time spent up to now is 5.4 secs total energy = -239.46369603 Ry Harris-Foulkes estimate = -239.46369810 Ry estimated scf accuracy < 0.00000402 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.5 total cpu time spent up to now is 5.5 secs total energy = -239.46369524 Ry Harris-Foulkes estimate = -239.46370396 Ry estimated scf accuracy < 0.00001074 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.6 secs total energy = -239.46369446 Ry Harris-Foulkes estimate = -239.46371033 Ry estimated scf accuracy < 0.00002921 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.7 secs total energy = -239.46370105 Ry Harris-Foulkes estimate = -239.46370077 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.8 total cpu time spent up to now is 5.8 secs total energy = -239.46370035 Ry Harris-Foulkes estimate = -239.46370130 Ry estimated scf accuracy < 0.00000165 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 4.0 total cpu time spent up to now is 5.9 secs total energy = -239.46370076 Ry Harris-Foulkes estimate = -239.46370077 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 6.0 secs total energy = -239.46370077 Ry Harris-Foulkes estimate = -239.46370077 Ry estimated scf accuracy < 7.7E-10 Ry iteration # 12 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.23E-12, avg # of iterations = 3.0 total cpu time spent up to now is 6.1 secs End of self-consistent calculation k = 0.2412 0.4178 0.0811 ( 1836 PWs) bands (ev): -44.1111 -44.0668 -20.5763 -20.5141 -20.3975 -20.3924 -20.2544 -20.2368 10.3554 11.1609 11.4598 11.5255 12.9067 13.2854 13.9966 15.2521 k = 0.2412 0.4178 0.2432 ( 1844 PWs) bands (ev): -44.0981 -44.0798 -20.6443 -20.5982 -20.3916 -20.3182 -20.2323 -20.1845 10.6449 10.9912 11.8722 12.1418 12.6586 12.8451 13.9602 14.5985 k = 0.2412-0.1393 0.0811 ( 1839 PWs) bands (ev): -44.1620 -44.0626 -20.6928 -20.3908 -20.3173 -20.2931 -20.1751 -20.1410 8.2559 10.9912 11.9059 12.2746 13.3934 13.4557 13.8427 14.4810 k = 0.2412-0.1393 0.2432 ( 1846 PWs) bands (ev): -44.1330 -44.0919 -20.6219 -20.4798 -20.2861 -20.2488 -20.1916 -20.1858 9.0790 10.3718 11.9052 12.4182 13.0969 13.5297 13.6070 14.1160 the Fermi energy is 12.5422 ev ! total energy = -239.46370077 Ry Harris-Foulkes estimate = -239.46370077 Ry estimated scf accuracy < 3.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -84.87193175 Ry hartree contribution = 49.79831661 Ry xc contribution = -37.00410898 Ry ewald contribution = -167.37857662 Ry smearing contrib. (-TS) = -0.00740002 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -12.93 -0.00001443 0.00000000 -0.00000000 -2.12 0.00 -0.00 0.00000000 -0.00001443 -0.00000000 0.00 -2.12 -0.00 -0.00000000 -0.00000000 -0.00023477 -0.00 -0.00 -34.54 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -239.4609061398 Ry enthalpy new = -239.4637007671 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0409177960 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 243.77516 a.u.^3 ( 36.12375 Ang^3 ) density = 4.40071 g/cm^3 CELL_PARAMETERS (alat= 5.54600000) 1.041382347 0.000000000 -0.000000000 -0.520691173 0.901863568 -0.000000000 -0.000000000 -0.000000000 1.521594065 ATOMIC_POSITIONS (crystal) Ti 0.666666687 0.333333343 0.750000000 Ti 0.333333343 0.666666687 0.250000000 Writing output data file Ti.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 23.91620, renormalised to 24.00000 total cpu time spent up to now is 6.3 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.2 total cpu time spent up to now is 6.4 secs total energy = -239.46216161 Ry Harris-Foulkes estimate = -239.67563852 Ry estimated scf accuracy < 0.00227401 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.48E-06, avg # of iterations = 3.0 total cpu time spent up to now is 6.5 secs total energy = -239.46424580 Ry Harris-Foulkes estimate = -239.46456420 Ry estimated scf accuracy < 0.00115760 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 1.5 total cpu time spent up to now is 6.5 secs total energy = -239.46411185 Ry Harris-Foulkes estimate = -239.46429197 Ry estimated scf accuracy < 0.00037260 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.8 total cpu time spent up to now is 6.6 secs total energy = -239.46418838 Ry Harris-Foulkes estimate = -239.46418380 Ry estimated scf accuracy < 0.00000231 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.63E-09, avg # of iterations = 4.8 total cpu time spent up to now is 6.7 secs total energy = -239.46419213 Ry Harris-Foulkes estimate = -239.46421309 Ry estimated scf accuracy < 0.00008863 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6.8 secs total energy = -239.46418148 Ry Harris-Foulkes estimate = -239.46419489 Ry estimated scf accuracy < 0.00003283 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 6.9 secs total energy = -239.46418392 Ry Harris-Foulkes estimate = -239.46418499 Ry estimated scf accuracy < 0.00000246 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -239.46418414 Ry Harris-Foulkes estimate = -239.46418422 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 3.5 total cpu time spent up to now is 7.1 secs total energy = -239.46418419 Ry Harris-Foulkes estimate = -239.46418420 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.2 total cpu time spent up to now is 7.1 secs total energy = -239.46418419 Ry Harris-Foulkes estimate = -239.46418419 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.58E-12, avg # of iterations = 3.8 total cpu time spent up to now is 7.2 secs total energy = -239.46418419 Ry Harris-Foulkes estimate = -239.46418419 Ry estimated scf accuracy < 1.6E-11 Ry iteration # 12 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 7.3 secs End of self-consistent calculation k = 0.2401 0.4158 0.0822 ( 1836 PWs) bands (ev): -44.0550 -44.0073 -20.5292 -20.4591 -20.3399 -20.3353 -20.1902 -20.1703 10.3754 11.2028 11.4802 11.5340 12.9600 13.3538 14.1092 15.3536 k = 0.2401 0.4158 0.2465 ( 1844 PWs) bands (ev): -44.0410 -44.0212 -20.6009 -20.5506 -20.3368 -20.2537 -20.1656 -20.1139 10.6868 11.0472 11.9129 12.1794 12.7147 12.9110 14.0270 14.6456 k = 0.2401-0.1386 0.0822 ( 1839 PWs) bands (ev): -44.1066 -43.9997 -20.6491 -20.3361 -20.2565 -20.2470 -20.1077 -20.0808 8.2955 11.0177 11.9997 12.2922 13.3687 13.5403 13.9490 14.5087 k = 0.2401-0.1386 0.2465 ( 1846 PWs) bands (ev): -44.0755 -44.0312 -20.5777 -20.4294 -20.2233 -20.1987 -20.1298 -20.1228 9.1413 10.4581 11.9460 12.4427 13.1920 13.5819 13.6295 14.1143 the Fermi energy is 12.5833 ev ! total energy = -239.46418419 Ry Harris-Foulkes estimate = -239.46418419 Ry estimated scf accuracy < 1.9E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -84.71661353 Ry hartree contribution = 49.77141604 Ry xc contribution = -37.01175919 Ry ewald contribution = -167.50047951 Ry smearing contrib. (-TS) = -0.00674799 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -11.86 -0.00006030 -0.00000000 -0.00000000 -8.87 -0.00 -0.00 -0.00000000 -0.00006030 -0.00000000 -0.00 -8.87 -0.00 -0.00000000 -0.00000000 -0.00012136 -0.00 -0.00 -17.85 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -239.4637007671 Ry enthalpy new = -239.4641841921 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0275291112 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 241.87041 a.u.^3 ( 35.84150 Ang^3 ) density = 4.43536 g/cm^3 CELL_PARAMETERS (alat= 5.54600000) 1.041908773 0.000000000 -0.000000000 -0.520954386 0.902319466 -0.000000000 -0.000000000 -0.000000000 1.508179819 ATOMIC_POSITIONS (crystal) Ti 0.666666687 0.333333343 0.750000000 Ti 0.333333343 0.666666687 0.250000000 Writing output data file Ti.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 23.81102, renormalised to 24.00000 total cpu time spent up to now is 7.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.5 total cpu time spent up to now is 7.6 secs total energy = -239.45408235 Ry Harris-Foulkes estimate = -239.93977934 Ry estimated scf accuracy < 0.01118566 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.66E-05, avg # of iterations = 3.0 total cpu time spent up to now is 7.7 secs total energy = -239.46469478 Ry Harris-Foulkes estimate = -239.46634042 Ry estimated scf accuracy < 0.00606458 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 7.8 secs total energy = -239.46435197 Ry Harris-Foulkes estimate = -239.46492126 Ry estimated scf accuracy < 0.00203772 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 7.8 secs total energy = -239.46425528 Ry Harris-Foulkes estimate = -239.46448030 Ry estimated scf accuracy < 0.00053771 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 2.8 total cpu time spent up to now is 7.9 secs total energy = -239.46431393 Ry Harris-Foulkes estimate = -239.46433603 Ry estimated scf accuracy < 0.00002599 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 8.0 secs total energy = -239.46433787 Ry Harris-Foulkes estimate = -239.46434500 Ry estimated scf accuracy < 0.00004793 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 8.1 secs total energy = -239.46432935 Ry Harris-Foulkes estimate = -239.46433838 Ry estimated scf accuracy < 0.00002888 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8.1 secs total energy = -239.46432909 Ry Harris-Foulkes estimate = -239.46433123 Ry estimated scf accuracy < 0.00000578 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 2.2 total cpu time spent up to now is 8.2 secs total energy = -239.46432939 Ry Harris-Foulkes estimate = -239.46432961 Ry estimated scf accuracy < 0.00000072 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 2.8 total cpu time spent up to now is 8.3 secs total energy = -239.46432937 Ry Harris-Foulkes estimate = -239.46432945 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 8.4 secs total energy = -239.46432941 Ry Harris-Foulkes estimate = -239.46432941 Ry estimated scf accuracy < 3.0E-10 Ry iteration # 12 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.24E-12, avg # of iterations = 5.0 total cpu time spent up to now is 8.5 secs total energy = -239.46432941 Ry Harris-Foulkes estimate = -239.46432941 Ry estimated scf accuracy < 3.4E-09 Ry iteration # 13 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.24E-12, avg # of iterations = 3.2 total cpu time spent up to now is 8.7 secs total energy = -239.46432941 Ry Harris-Foulkes estimate = -239.46432941 Ry estimated scf accuracy < 7.5E-11 Ry iteration # 14 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.11E-13, avg # of iterations = 3.0 total cpu time spent up to now is 8.8 secs total energy = -239.46432941 Ry Harris-Foulkes estimate = -239.46432941 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 15 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.11E-13, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -239.46432941 Ry Harris-Foulkes estimate = -239.46432941 Ry estimated scf accuracy < 5.6E-11 Ry iteration # 16 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.34E-13, avg # of iterations = 2.8 total cpu time spent up to now is 8.9 secs End of self-consistent calculation k = 0.2399 0.4156 0.0829 ( 1836 PWs) bands (ev): -43.9214 -43.8707 -20.4056 -20.3312 -20.2102 -20.2005 -20.0509 -20.0299 10.4766 11.3030 11.5726 11.6230 13.0814 13.4882 14.2688 15.5167 k = 0.2399 0.4156 0.2486 ( 1844 PWs) bands (ev): -43.9065 -43.8855 -20.4811 -20.4280 -20.2062 -20.1163 -20.0247 -19.9698 10.7954 11.1580 12.0206 12.2896 12.8365 13.0405 14.1613 14.7737 k = 0.2399-0.1385 0.0829 ( 1839 PWs) bands (ev): -43.9748 -43.8611 -20.5294 -20.2056 -20.1210 -20.1191 -19.9652 -19.9419 8.4024 11.1103 12.1364 12.3877 13.4505 13.6804 14.1079 14.6261 k = 0.2399-0.1385 0.2486 ( 1846 PWs) bands (ev): -43.9417 -43.8946 -20.4568 -20.3026 -20.0859 -20.0676 -19.9942 -19.9800 9.2619 10.5917 12.0509 12.5433 13.3356 13.6646 13.7815 14.2132 the Fermi energy is 12.6950 ev ! total energy = -239.46432941 Ry Harris-Foulkes estimate = -239.46432941 Ry estimated scf accuracy < 5.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -84.13505172 Ry hartree contribution = 49.59914947 Ry xc contribution = -37.02482341 Ry ewald contribution = -167.89728043 Ry smearing contrib. (-TS) = -0.00632332 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.74 -0.00003616 0.00000000 -0.00000000 -5.32 0.00 -0.00 -0.00000000 -0.00003616 -0.00000000 -0.00 -5.32 -0.00 -0.00000000 -0.00000000 -0.00002432 -0.00 -0.00 -3.58 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -239.4641841921 Ry enthalpy new = -239.4643294097 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0040479957 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 241.03013 a.u.^3 ( 35.71698 Ang^3 ) density = 4.45083 g/cm^3 CELL_PARAMETERS (alat= 5.54600000) 1.040774820 0.000000000 -0.000000000 -0.520387410 0.901337434 -0.000000000 -0.000000000 -0.000000000 1.506217038 ATOMIC_POSITIONS (crystal) Ti 0.666666687 0.333333343 0.750000000 Ti 0.333333343 0.666666687 0.250000000 Writing output data file Ti.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 23.91634, renormalised to 24.00000 total cpu time spent up to now is 9.2 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.5 total cpu time spent up to now is 9.2 secs total energy = -239.46241033 Ry Harris-Foulkes estimate = -239.67346802 Ry estimated scf accuracy < 0.00206917 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.62E-06, avg # of iterations = 3.0 total cpu time spent up to now is 9.3 secs total energy = -239.46441625 Ry Harris-Foulkes estimate = -239.46472969 Ry estimated scf accuracy < 0.00116296 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 1.0 total cpu time spent up to now is 9.4 secs total energy = -239.46437794 Ry Harris-Foulkes estimate = -239.46445931 Ry estimated scf accuracy < 0.00039191 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 1.2 total cpu time spent up to now is 9.4 secs total energy = -239.46437711 Ry Harris-Foulkes estimate = -239.46439097 Ry estimated scf accuracy < 0.00018902 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 9.5 secs total energy = -239.46436825 Ry Harris-Foulkes estimate = -239.46438057 Ry estimated scf accuracy < 0.00014106 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 9.6 secs total energy = -239.46432832 Ry Harris-Foulkes estimate = -239.46437087 Ry estimated scf accuracy < 0.00009847 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 9.6 secs total energy = -239.46434593 Ry Harris-Foulkes estimate = -239.46434582 Ry estimated scf accuracy < 0.00000223 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.31E-09, avg # of iterations = 1.5 total cpu time spent up to now is 9.7 secs total energy = -239.46434455 Ry Harris-Foulkes estimate = -239.46434611 Ry estimated scf accuracy < 0.00000248 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs total energy = -239.46434551 Ry Harris-Foulkes estimate = -239.46434537 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 3.5 total cpu time spent up to now is 9.9 secs total energy = -239.46434363 Ry Harris-Foulkes estimate = -239.46434684 Ry estimated scf accuracy < 0.00000462 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 3.5 total cpu time spent up to now is 10.0 secs total energy = -239.46434594 Ry Harris-Foulkes estimate = -239.46434562 Ry estimated scf accuracy < 0.00000117 Ry iteration # 12 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 10.0 secs total energy = -239.46434426 Ry Harris-Foulkes estimate = -239.46434599 Ry estimated scf accuracy < 0.00000253 Ry iteration # 13 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 10.1 secs total energy = -239.46434453 Ry Harris-Foulkes estimate = -239.46434562 Ry estimated scf accuracy < 0.00000160 Ry iteration # 14 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 10.2 secs total energy = -239.46434481 Ry Harris-Foulkes estimate = -239.46434574 Ry estimated scf accuracy < 0.00000223 Ry iteration # 15 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 10.3 secs total energy = -239.46434530 Ry Harris-Foulkes estimate = -239.46434515 Ry estimated scf accuracy < 0.00000053 Ry iteration # 16 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10.4 secs total energy = -239.46434532 Ry Harris-Foulkes estimate = -239.46434531 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -239.46434532 Ry Harris-Foulkes estimate = -239.46434532 Ry estimated scf accuracy < 5.1E-09 Ry iteration # 18 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.8 total cpu time spent up to now is 10.5 secs total energy = -239.46434532 Ry Harris-Foulkes estimate = -239.46434532 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 19 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.59E-12, avg # of iterations = 3.5 total cpu time spent up to now is 10.6 secs End of self-consistent calculation k = 0.2402 0.4160 0.0830 ( 1836 PWs) bands (ev): -43.8610 -43.8096 -20.3484 -20.2736 -20.1510 -20.1412 -19.9897 -19.9688 10.5287 11.3487 11.6198 11.6712 13.1355 13.5450 14.3278 15.5815 k = 0.2402 0.4160 0.2490 ( 1844 PWs) bands (ev): -43.8459 -43.8246 -20.4249 -20.3712 -20.1471 -20.0561 -19.9632 -19.9076 10.8452 11.2051 12.0705 12.3418 12.8898 13.0953 14.2190 14.8342 k = 0.2402-0.1387 0.0830 ( 1839 PWs) bands (ev): -43.9152 -43.7998 -20.4734 -20.1465 -20.0608 -20.0590 -19.9028 -19.8798 8.4521 11.1564 12.1879 12.4374 13.5042 13.7367 14.1674 14.6853 k = 0.2402-0.1387 0.2490 ( 1846 PWs) bands (ev): -43.8816 -43.8338 -20.4001 -20.2444 -20.0252 -20.0069 -19.9327 -19.9180 9.3129 10.6434 12.0994 12.5942 13.3902 13.7193 13.8392 14.2706 the Fermi energy is 12.7472 ev ! total energy = -239.46434532 Ry Harris-Foulkes estimate = -239.46434532 Ry estimated scf accuracy < 3.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -83.84356618 Ry hartree contribution = 49.50669260 Ry xc contribution = -37.03002730 Ry ewald contribution = -168.09118024 Ry smearing contrib. (-TS) = -0.00626420 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.95 -0.00000949 -0.00000000 0.00000000 -1.40 -0.00 0.00 -0.00000000 -0.00000949 0.00000000 -0.00 -1.40 0.00 -0.00000000 -0.00000000 -0.00000045 -0.00 -0.00 -0.07 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -239.4643294097 Ry enthalpy new = -239.4643453228 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0015885860 bohr new conv_thr = 1.0E-11 Ry new unit-cell volume = 240.84515 a.u.^3 ( 35.68957 Ang^3 ) density = 4.45424 g/cm^3 CELL_PARAMETERS (alat= 5.54600000) 1.040242342 0.000000000 -0.000000000 -0.520121171 0.900876294 -0.000000000 0.000000000 0.000000000 1.506602313 ATOMIC_POSITIONS (crystal) Ti 0.666666687 0.333333343 0.750000000 Ti 0.333333343 0.666666687 0.250000000 Writing output data file Ti.save/ NEW-OLD atomic charge density approx. for the potential Check: negative core charge= -0.000004 extrapolated charge 23.98157, renormalised to 24.00000 total cpu time spent up to now is 10.8 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 10.9 secs total energy = -239.46425574 Ry Harris-Foulkes estimate = -239.51029267 Ry estimated scf accuracy < 0.00009546 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 11.0 secs total energy = -239.46434996 Ry Harris-Foulkes estimate = -239.46436481 Ry estimated scf accuracy < 0.00005548 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 11.1 secs total energy = -239.46434880 Ry Harris-Foulkes estimate = -239.46435201 Ry estimated scf accuracy < 0.00001892 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 1.0 total cpu time spent up to now is 11.1 secs total energy = -239.46434885 Ry Harris-Foulkes estimate = -239.46434926 Ry estimated scf accuracy < 0.00001106 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 11.2 secs total energy = -239.46434760 Ry Harris-Foulkes estimate = -239.46434898 Ry estimated scf accuracy < 0.00000915 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 1.5 total cpu time spent up to now is 11.2 secs total energy = -239.46434483 Ry Harris-Foulkes estimate = -239.46434787 Ry estimated scf accuracy < 0.00000467 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.3 secs total energy = -239.46434652 Ry Harris-Foulkes estimate = -239.46434676 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 11.4 secs total energy = -239.46434654 Ry Harris-Foulkes estimate = -239.46434658 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.16E-10, avg # of iterations = 2.8 total cpu time spent up to now is 11.4 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 3.8 total cpu time spent up to now is 11.5 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 9.5E-10 Ry iteration # 12 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.95E-12, avg # of iterations = 1.0 total cpu time spent up to now is 11.7 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 7.2E-10 Ry iteration # 13 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.02E-12, avg # of iterations = 1.0 total cpu time spent up to now is 11.7 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 7.0E-10 Ry iteration # 14 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.92E-12, avg # of iterations = 1.0 total cpu time spent up to now is 11.8 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 6.6E-10 Ry iteration # 15 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 11.9 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 16 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.29E-13, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 2.3E-11 Ry iteration # 17 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 12.0 secs total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 2.2E-11 Ry iteration # 18 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.2 total cpu time spent up to now is 12.1 secs End of self-consistent calculation k = 0.2403 0.4163 0.0830 ( 1836 PWs) bands (ev): -43.8474 -43.7960 -20.3352 -20.2607 -20.1376 -20.1282 -19.9763 -19.9555 10.5416 11.3590 11.6315 11.6836 13.1474 13.5569 14.3384 15.5942 k = 0.2403 0.4163 0.2489 ( 1844 PWs) bands (ev): -43.8323 -43.8110 -20.4118 -20.3582 -20.1338 -20.0430 -19.9499 -19.8943 10.8565 11.2151 12.0820 12.3540 12.9014 13.1068 14.2313 14.8483 k = 0.2403-0.1388 0.0830 ( 1839 PWs) bands (ev): -43.9019 -43.7864 -20.4604 -20.1332 -20.0475 -20.0450 -19.8893 -19.8660 8.4635 11.1676 12.1973 12.4499 13.5196 13.7480 14.1781 14.6998 k = 0.2403-0.1388 0.2489 ( 1846 PWs) bands (ev): -43.8682 -43.8204 -20.3870 -20.2312 -20.0119 -19.9930 -19.9189 -19.9046 9.3236 10.6533 12.1104 12.6067 13.4003 13.7351 13.8499 14.2861 the Fermi energy is 12.7593 ev ! total energy = -239.46434655 Ry Harris-Foulkes estimate = -239.46434655 Ry estimated scf accuracy < 3.6E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -83.77214481 Ry hartree contribution = 49.48284420 Ry xc contribution = -37.03103850 Ry ewald contribution = -168.13772970 Ry smearing contrib. (-TS) = -0.00627775 Ry convergence has been achieved in 18 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000042 -0.00000000 -0.00000000 -0.06 -0.00 -0.00 -0.00000000 -0.00000042 -0.00000000 -0.00 -0.06 -0.00 0.00000000 0.00000000 0.00000063 0.00 0.00 0.09 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-04Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -239.4643465512 Ry Begin final coordinates new unit-cell volume = 240.84515 a.u.^3 ( 35.68957 Ang^3 ) density = 4.45424 g/cm^3 CELL_PARAMETERS (alat= 5.54600000) 1.040242342 0.000000000 -0.000000000 -0.520121171 0.900876294 -0.000000000 0.000000000 0.000000000 1.506602313 ATOMIC_POSITIONS (crystal) Ti 0.666666687 0.333333343 0.750000000 Ti 0.333333343 0.666666687 0.250000000 End final coordinates Writing output data file Ti.save/ A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 13 4 1492 374 56 Max 35 15 5 1501 380 64 Sum 1381 559 163 59813 15083 2381 bravais-lattice index = 4 lattice parameter (alat) = 5.5460 a.u. unit-cell volume = 240.8452 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-11 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 5.546000 celldm(2)= 0.000000 celldm(3)= 1.587000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.040242 0.000000 -0.000000 ) a(2) = ( -0.520121 0.900876 -0.000000 ) a(3) = ( 0.000000 0.000000 1.506602 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.961314 0.555015 -0.000000 ) b(2) = ( -0.000000 1.110030 -0.000000 ) b(3) = ( 0.000000 0.000000 0.663745 ) PseudoPot. # 1 for Ti read from file: ./Ti.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d49698f39dce46b635f166fdc66dbb7 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.5201212 0.3002921 1.1299517 ) 2 Ti tau( 2) = ( -0.0000000 0.6005842 0.3766506 ) number of k points= 4 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.2403286 0.4162614 0.0829681), wk = 0.5000000 k( 2) = ( 0.2403286 0.4162614 0.2489044), wk = 0.5000000 k( 3) = ( 0.2403286 -0.1387538 0.0829681), wk = 0.5000000 k( 4) = ( 0.2403286 -0.1387538 0.2489044), wk = 0.5000000 Dense grid: 59813 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 15083 G-vectors FFT dimensions: ( 30, 30, 48) Estimated max dynamical RAM per process > 10.80 MB Estimated total dynamical RAM > 431.88 MB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 23.99704, renormalised to 24.00000 Starting wfcs are 20 randomized atomic wfcs total cpu time spent up to now is 12.3 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.2 total cpu time spent up to now is 12.5 secs total energy = -239.45771383 Ry Harris-Foulkes estimate = -239.49207782 Ry estimated scf accuracy < 0.09066436 Ry iteration # 2 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -239.46314899 Ry Harris-Foulkes estimate = -239.46646537 Ry estimated scf accuracy < 0.00988934 Ry iteration # 3 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 2.8 total cpu time spent up to now is 12.7 secs total energy = -239.46455112 Ry Harris-Foulkes estimate = -239.46474021 Ry estimated scf accuracy < 0.00123229 Ry iteration # 4 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.13E-06, avg # of iterations = 2.2 total cpu time spent up to now is 12.7 secs total energy = -239.46460585 Ry Harris-Foulkes estimate = -239.46469997 Ry estimated scf accuracy < 0.00015823 Ry iteration # 5 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.59E-07, avg # of iterations = 2.8 total cpu time spent up to now is 12.8 secs total energy = -239.46464955 Ry Harris-Foulkes estimate = -239.46465253 Ry estimated scf accuracy < 0.00000920 Ry iteration # 6 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.2 total cpu time spent up to now is 12.9 secs total energy = -239.46465131 Ry Harris-Foulkes estimate = -239.46465133 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 13.0 secs total energy = -239.46465144 Ry Harris-Foulkes estimate = -239.46465145 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 13.1 secs total energy = -239.46465149 Ry Harris-Foulkes estimate = -239.46465147 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.70E-11, avg # of iterations = 2.8 total cpu time spent up to now is 13.2 secs total energy = -239.46465150 Ry Harris-Foulkes estimate = -239.46465149 Ry estimated scf accuracy < 4.6E-10 Ry iteration # 10 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.91E-12, avg # of iterations = 4.0 total cpu time spent up to now is 13.3 secs total energy = -239.46465150 Ry Harris-Foulkes estimate = -239.46465150 Ry estimated scf accuracy < 8.0E-11 Ry iteration # 11 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.32E-13, avg # of iterations = 3.0 total cpu time spent up to now is 13.3 secs total energy = -239.46465151 Ry Harris-Foulkes estimate = -239.46465150 Ry estimated scf accuracy < 3.6E-11 Ry iteration # 12 ecut= 60.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.51E-13, avg # of iterations = 2.5 total cpu time spent up to now is 13.4 secs End of self-consistent calculation k = 0.2403 0.4163 0.0830 ( 1894 PWs) bands (ev): -43.8477 -43.7962 -20.3359 -20.2608 -20.1379 -20.1284 -19.9768 -19.9555 10.5414 11.3588 11.6313 11.6835 13.1471 13.5567 14.3381 15.5941 k = 0.2403 0.4163 0.2489 ( 1893 PWs) bands (ev): -43.8325 -43.8112 -20.4123 -20.3586 -20.1338 -20.0430 -19.9502 -19.8947 10.8564 11.2150 12.0818 12.3540 12.9013 13.1066 14.2311 14.8482 k = 0.2403-0.1388 0.0830 ( 1890 PWs) bands (ev): -43.9021 -43.7865 -20.4612 -20.1332 -20.0477 -20.0449 -19.8900 -19.8658 8.4636 11.1677 12.1972 12.4497 13.5193 13.7477 14.1778 14.6997 k = 0.2403-0.1388 0.2489 ( 1890 PWs) bands (ev): -43.8684 -43.8205 -20.3877 -20.2316 -20.0121 -19.9929 -19.9187 -19.9050 9.3236 10.6532 12.1104 12.6065 13.4002 13.7348 13.8498 14.2859 the Fermi energy is 12.7591 ev ! total energy = -239.46465151 Ry Harris-Foulkes estimate = -239.46465151 Ry estimated scf accuracy < 9.7E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -83.77279903 Ry hartree contribution = 49.48308262 Ry xc contribution = -37.03092807 Ry ewald contribution = -168.13772970 Ry smearing contrib. (-TS) = -0.00627734 Ry convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.20 0.00000385 0.00000000 -0.00000000 0.57 0.00 -0.00 0.00000000 0.00000385 -0.00000000 0.00 0.57 -0.00 -0.00000000 -0.00000000 -0.00000371 -0.00 -0.00 -0.55 Writing output data file Ti.save/ init_run : 0.38s CPU 1.16s WALL ( 2 calls) electrons : 8.65s CPU 9.38s WALL ( 8 calls) update_pot : 0.30s CPU 0.31s WALL ( 6 calls) forces : 0.28s CPU 0.29s WALL ( 8 calls) stress : 0.64s CPU 0.65s WALL ( 8 calls) Called by init_run: wfcinit : 0.22s CPU 0.42s WALL ( 2 calls) potinit : 0.03s CPU 0.05s WALL ( 2 calls) hinit0 : 0.10s CPU 0.54s WALL ( 2 calls) Called by electrons: c_bands : 6.17s CPU 6.63s WALL ( 114 calls) sum_band : 1.29s CPU 1.35s WALL ( 114 calls) v_of_rho : 0.43s CPU 0.45s WALL ( 121 calls) newd : 0.63s CPU 0.68s WALL ( 121 calls) mix_rho : 0.09s CPU 0.11s WALL ( 114 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 984 calls) cegterg : 6.04s CPU 6.40s WALL ( 456 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 456 calls) addusdens : 0.66s CPU 0.67s WALL ( 114 calls) Called by *egterg: h_psi : 2.31s CPU 2.55s WALL ( 1718 calls) s_psi : 0.02s CPU 0.02s WALL ( 1718 calls) g_psi : 0.01s CPU 0.01s WALL ( 1254 calls) cdiaghg : 3.10s CPU 3.31s WALL ( 1682 calls) Called by h_psi: h_psi:pot : 2.30s CPU 2.54s WALL ( 1718 calls) h_psi:calbec : 0.09s CPU 0.11s WALL ( 1718 calls) vloc_psi : 2.18s CPU 2.38s WALL ( 1718 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 1718 calls) General routines calbec : 0.12s CPU 0.14s WALL ( 2334 calls) fft : 0.49s CPU 0.69s WALL ( 1764 calls) ffts : 0.03s CPU 0.05s WALL ( 235 calls) fftw : 2.43s CPU 2.66s WALL ( 46876 calls) interpolate : 0.05s CPU 0.06s WALL ( 121 calls) Parallel routines fft_scatt_xy : 0.19s CPU 0.21s WALL ( 48875 calls) fft_scatt_yz : 2.09s CPU 2.29s WALL ( 48875 calls) PWSCF : 11.07s CPU 13.65s WALL This run was terminated on: 15:38: 0 17Sep2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=