Program PWSCF v.6.4.1 starts on 12Nov2019 at 14:40:17 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), running on 60 processors MPI processes distributed on 3 nodes R & G space division: proc/nbgrp/npool/nimage = 60 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored 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: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 5 1 393 135 19 Max 12 6 2 402 146 28 Sum 673 349 109 23679 8437 1473 bravais-lattice index = 4 lattice parameter (alat) = 5.5747 a.u. unit-cell volume = 245.0076 (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 = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 5.574692 celldm(2)= 1.000000 celldm(3)= 1.633000 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 1.633000 ) 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 0.612370 ) PseudoPot. # 1 for Ti read from file: /work/shared/s-tih/pseudo/Ti.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e281089c08e14b8efcf92e44a67ada65 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) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.4995000 0.2883865 1.2247500 ) 2 Ti tau( 2) = ( 0.0000000 0.5767729 0.4082500 ) number of k points= 63 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1224740), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 0.2449479), wk = 0.0125000 k( 4) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.1443376 0.1224740), wk = 0.0500000 k( 6) = ( 0.0000000 0.1443376 0.2449479), wk = 0.0500000 k( 7) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2886751 0.1224740), wk = 0.0500000 k( 9) = ( 0.0000000 0.2886751 0.2449479), wk = 0.0500000 k( 10) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0250000 k( 11) = ( 0.0000000 0.4330127 0.1224740), wk = 0.0500000 k( 12) = ( 0.0000000 0.4330127 0.2449479), wk = 0.0500000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0125000 k( 14) = ( 0.0000000 -0.5773503 0.1224740), wk = 0.0250000 k( 15) = ( 0.0000000 -0.5773503 0.2449479), wk = 0.0250000 k( 16) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.2165064 0.1224740), wk = 0.0250000 k( 18) = ( 0.1250000 0.2165064 0.2449479), wk = 0.0250000 k( 19) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0250000 k( 20) = ( 0.1250000 0.3608439 0.1224740), wk = 0.0500000 k( 21) = ( 0.1250000 0.3608439 0.2449479), wk = 0.0500000 k( 22) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0250000 k( 23) = ( 0.1250000 0.5051815 0.1224740), wk = 0.0500000 k( 24) = ( 0.1250000 0.5051815 0.2449479), wk = 0.0500000 k( 25) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0125000 k( 26) = ( 0.2500000 0.4330127 0.1224740), wk = 0.0250000 k( 27) = ( 0.2500000 0.4330127 0.2449479), wk = 0.0250000 k( 28) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0250000 k( 29) = ( 0.2500000 0.5773503 0.1224740), wk = 0.0500000 k( 30) = ( 0.2500000 0.5773503 0.2449479), wk = 0.0500000 k( 31) = ( 0.1250000 -0.0721688 0.0000000), wk = 0.0125000 k( 32) = ( 0.1250000 -0.0721688 -0.1224740), wk = 0.0250000 k( 33) = ( 0.1250000 -0.0721688 -0.2449479), wk = 0.0250000 k( 34) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0125000 k( 35) = ( 0.2500000 -0.1443376 -0.1224740), wk = 0.0250000 k( 36) = ( 0.2500000 -0.1443376 -0.2449479), wk = 0.0250000 k( 37) = ( 0.3750000 -0.2165064 0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 -0.2165064 -0.1224740), wk = 0.0250000 k( 39) = ( 0.3750000 -0.2165064 -0.2449479), wk = 0.0250000 k( 40) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0062500 k( 41) = ( -0.5000000 0.2886751 -0.1224740), wk = 0.0125000 k( 42) = ( -0.5000000 0.2886751 -0.2449479), wk = 0.0125000 k( 43) = ( -0.1250000 0.2165064 0.0000000), wk = 0.0250000 k( 44) = ( -0.1250000 0.2165064 -0.1224740), wk = 0.0500000 k( 45) = ( -0.1250000 0.2165064 -0.2449479), wk = 0.0500000 k( 46) = ( -0.1250000 0.3608439 0.0000000), wk = 0.0250000 k( 47) = ( 0.3750000 -0.0721688 0.0000000), wk = 0.0250000 k( 48) = ( -0.1250000 0.3608439 -0.1224740), wk = 0.0500000 k( 49) = ( 0.3750000 -0.0721688 -0.1224740), wk = 0.0500000 k( 50) = ( -0.1250000 0.3608439 -0.2449479), wk = 0.0500000 k( 51) = ( 0.3750000 -0.0721688 -0.2449479), wk = 0.0500000 k( 52) = ( -0.1250000 0.5051815 0.0000000), wk = 0.0250000 k( 53) = ( 0.5000000 -0.1443376 0.0000000), wk = 0.0250000 k( 54) = ( -0.1250000 0.5051815 -0.1224740), wk = 0.0500000 k( 55) = ( 0.5000000 -0.1443376 -0.1224740), wk = 0.0500000 k( 56) = ( -0.1250000 0.5051815 -0.2449479), wk = 0.0500000 k( 57) = ( 0.5000000 -0.1443376 -0.2449479), wk = 0.0500000 k( 58) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0250000 k( 59) = ( -0.2500000 0.4330127 -0.1224740), wk = 0.0500000 k( 60) = ( -0.2500000 0.4330127 -0.2449479), wk = 0.0500000 k( 61) = ( 0.6250000 -0.0721688 0.0000000), wk = 0.0125000 k( 62) = ( 0.6250000 -0.0721688 -0.1224740), wk = 0.0250000 k( 63) = ( 0.6250000 -0.0721688 -0.2449479), wk = 0.0250000 Dense grid: 23679 G-vectors FFT dimensions: (1000,1000, 54) Smooth grid: 8437 G-vectors FFT dimensions: (1000,1000, 40) Estimated max dynamical RAM per process > 71.59 MB Estimated total dynamical RAM > 4.19 GB Check: negative core charge= -0.000014 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 48.5 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.13E-04, avg # of iterations = 3.1 total cpu time spent up to now is 306.8 secs total energy = -239.45154378 Ry Harris-Foulkes estimate = -239.48676818 Ry estimated scf accuracy < 0.09390193 Ry iteration # 2 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 3.91E-04, avg # of iterations = 3.2 total cpu time spent up to now is 451.1 secs total energy = -239.45636456 Ry Harris-Foulkes estimate = -239.46089579 Ry estimated scf accuracy < 0.01232419 Ry iteration # 3 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.14E-05, avg # of iterations = 3.7 total cpu time spent up to now is 612.2 secs total energy = -239.45920769 Ry Harris-Foulkes estimate = -239.45989979 Ry estimated scf accuracy < 0.00163583 Ry iteration # 4 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 6.82E-06, avg # of iterations = 4.5 total cpu time spent up to now is 800.8 secs total energy = -239.45909495 Ry Harris-Foulkes estimate = -239.46081730 Ry estimated scf accuracy < 0.00334505 Ry iteration # 5 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 6.82E-06, avg # of iterations = 4.0 total cpu time spent up to now is 975.9 secs total energy = -239.45974112 Ry Harris-Foulkes estimate = -239.45974009 Ry estimated scf accuracy < 0.00000565 Ry iteration # 6 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 2.36E-08, avg # of iterations = 5.0 total cpu time spent up to now is 1186.9 secs total energy = -239.45975813 Ry Harris-Foulkes estimate = -239.45976707 Ry estimated scf accuracy < 0.00002547 Ry iteration # 7 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 2.36E-08, avg # of iterations = 3.9 total cpu time spent up to now is 1355.2 secs total energy = -239.45975988 Ry Harris-Foulkes estimate = -239.45976067 Ry estimated scf accuracy < 0.00000253 Ry iteration # 8 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 1.05E-08, avg # of iterations = 3.5 total cpu time spent up to now is 1510.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1087 PWs) bands (ev): -44.1977 -44.0955 -20.7190 -20.1730 -20.1727 -20.1434 -20.0977 -20.0974 6.6243 10.1133 13.4298 13.5055 13.5068 13.9331 13.9350 14.4353 k = 0.0000 0.0000 0.1225 ( 1056 PWs) bands (ev): -44.1880 -44.1051 -20.6656 -20.2002 -20.1656 -20.1653 -20.1048 -20.1046 6.9335 9.8587 13.2593 13.4428 13.4437 13.8073 13.8091 14.7010 k = 0.0000 0.0000 0.2449 ( 1050 PWs) bands (ev): -44.1625 -44.1308 -20.5246 -20.3469 -20.1467 -20.1466 -20.1235 -20.1235 7.7931 8.9538 12.6119 12.8914 13.4162 13.4165 13.5655 13.5669 k = 0.0000 0.1443 0.0000 ( 1055 PWs) bands (ev): -44.1843 -44.0890 -20.6900 -20.2372 -20.1928 -20.1641 -20.1538 -20.1074 7.0512 10.4564 12.6016 12.9796 13.6848 13.8206 13.8840 14.2068 k = 0.0000 0.1443 0.1225 ( 1060 PWs) bands (ev): -44.1753 -44.0982 -20.6435 -20.2344 -20.2229 -20.1847 -20.1472 -20.1156 7.3471 10.2115 12.3402 13.0194 13.3868 13.6823 13.7283 14.0482 k = 0.0000 0.1443 0.2449 ( 1054 PWs) bands (ev): -44.1516 -44.1221 -20.5203 -20.3642 -20.1999 -20.1683 -20.1634 -20.1370 8.1733 9.3052 12.3531 12.8115 13.1899 13.4814 13.6460 13.8046 k = 0.0000 0.2887 0.0000 ( 1044 PWs) bands (ev): -44.1508 -44.0748 -20.6130 -20.3952 -20.3188 -20.2392 -20.1862 -20.1333 8.2069 11.0955 11.7591 12.3960 13.3301 13.7725 13.8250 14.5146 k = 0.0000 0.2887 0.1225 ( 1051 PWs) bands (ev): -44.1436 -44.0821 -20.5940 -20.3797 -20.3469 -20.2292 -20.1935 -20.1436 8.4482 10.8929 11.6861 12.4881 13.1439 13.6328 13.8797 14.6596 k = 0.0000 0.2887 0.2449 ( 1055 PWs) bands (ev): -44.1247 -44.1012 -20.5367 -20.4512 -20.2967 -20.2311 -20.2028 -20.1702 9.1221 10.0619 11.9991 12.4805 12.9525 13.3103 14.0687 14.3832 k = 0.0000 0.4330 0.0000 ( 1044 PWs) bands (ev): -44.1138 -44.0639 -20.5542 -20.5163 -20.4663 -20.2836 -20.2381 -20.1609 9.6447 11.0184 11.1765 12.2006 13.3890 13.4831 13.5320 15.6033 k = 0.0000 0.4330 0.1225 ( 1042 PWs) bands (ev): -44.1090 -44.0687 -20.6055 -20.5117 -20.4230 -20.2720 -20.2339 -20.1727 9.7181 10.8528 11.3984 12.1541 13.3467 13.6536 13.6568 15.4918 k = 0.0000 0.4330 0.2449 ( 1043 PWs) bands (ev): -44.0966 -44.0812 -20.6186 -20.5780 -20.3222 -20.2539 -20.2415 -20.2036 9.9809 10.4268 11.8038 12.1415 13.3565 13.6605 14.1471 14.8314 k = 0.0000-0.5774 0.0000 ( 1052 PWs) bands (ev): -44.0956 -44.0622 -20.6202 -20.5258 -20.4603 -20.3016 -20.2755 -20.1725 10.4713 10.6990 10.9731 12.1963 13.2373 13.3567 13.7529 16.0365 k = 0.0000-0.5774 0.1225 ( 1036 PWs) bands (ev): -44.0923 -44.0654 -20.6510 -20.5661 -20.4020 -20.2893 -20.2610 -20.1849 10.2306 10.7001 11.4930 11.8237 13.5540 13.6363 13.8252 15.7189 k = 0.0000-0.5774 0.2449 ( 1046 PWs) bands (ev): -44.0840 -44.0738 -20.6681 -20.6336 -20.3139 -20.2621 -20.2573 -20.2175 10.1933 10.4618 11.7870 11.9595 13.7017 14.1147 14.2486 14.9089 k = 0.1250 0.2165 0.0000 ( 1047 PWs) bands (ev): -44.1609 -44.0787 -20.6369 -20.3285 -20.2991 -20.2080 -20.1753 -20.1391 7.8492 11.0024 11.9921 12.4549 13.4503 13.6808 14.1217 14.1361 k = 0.1250 0.2165 0.1225 ( 1052 PWs) bands (ev): -44.1531 -44.0866 -20.6063 -20.3261 -20.3106 -20.2263 -20.1712 -20.1482 8.1132 10.7845 11.8432 12.5409 13.3104 13.5019 13.9395 14.3234 k = 0.1250 0.2165 0.2449 ( 1060 PWs) bands (ev): -44.1327 -44.1073 -20.5240 -20.4161 -20.2670 -20.2316 -20.1827 -20.1700 8.8525 9.8861 12.0883 12.6030 12.9162 13.2590 13.9874 14.2008 k = 0.1250 0.3608 0.0000 ( 1040 PWs) bands (ev): -44.1253 -44.0664 -20.5485 -20.4746 -20.4220 -20.2767 -20.2190 -20.1827 9.2034 11.3756 11.4070 12.0281 13.2443 13.3857 13.7678 14.7142 k = 0.1250 0.3608 0.1225 ( 1048 PWs) bands (ev): -44.1197 -44.0721 -20.5723 -20.4664 -20.3989 -20.2844 -20.2140 -20.1878 9.3741 11.1165 11.5558 12.1438 13.0522 13.4747 13.7114 14.7695 k = 0.1250 0.3608 0.2449 ( 1046 PWs) bands (ev): -44.1050 -44.0869 -20.5695 -20.5230 -20.3213 -20.2813 -20.2242 -20.2043 9.8497 10.5080 11.9475 12.2890 12.8526 13.1245 14.0644 14.5919 k = 0.1250 0.5052 0.0000 ( 1044 PWs) bands (ev): -44.0957 -44.0621 -20.5844 -20.4964 -20.4615 -20.3307 -20.2742 -20.2113 10.4552 11.0492 11.0857 12.0149 13.1245 13.3436 13.7494 15.5993 k = 0.1250 0.5052 0.1225 ( 1038 PWs) bands (ev): -44.0925 -44.0653 -20.6165 -20.5394 -20.4077 -20.3154 -20.2653 -20.2130 10.3596 10.9667 11.4583 11.9447 13.1239 13.4161 13.8737 15.4840 k = 0.1250 0.5052 0.2449 ( 1044 PWs) bands (ev): -44.0841 -44.0737 -20.6353 -20.6038 -20.3444 -20.2994 -20.2539 -20.2187 10.4025 10.6899 11.8599 12.1718 12.9999 13.3919 14.2824 14.8183 k = 0.2500 0.4330 0.0000 ( 1036 PWs) bands (ev): -44.0959 -44.0619 -20.5241 -20.4823 -20.4626 -20.3495 -20.2730 -20.2697 10.5062 11.2233 11.5485 11.6582 12.9292 13.3975 13.7312 15.0411 k = 0.2500 0.4330 0.1225 ( 1040 PWs) bands (ev): -44.0927 -44.0652 -20.5536 -20.5360 -20.3788 -20.3783 -20.2757 -20.2378 10.5669 11.1276 11.6513 11.8775 12.9426 13.1215 13.7504 15.0869 k = 0.2500 0.4330 0.2449 ( 1039 PWs) bands (ev): -44.0842 -44.0737 -20.5879 -20.5716 -20.3768 -20.3499 -20.2519 -20.2202 10.7327 10.9479 11.9738 12.2522 12.6327 12.7943 13.9724 14.5562 k = 0.2500 0.5774 0.0000 ( 1036 PWs) bands (ev): -44.0789 -44.0649 -20.5483 -20.4589 -20.4176 -20.4000 -20.3224 -20.3123 11.1847 11.2117 11.3912 11.6895 12.9570 13.0534 13.9967 15.5167 k = 0.2500 0.5774 0.1225 ( 1042 PWs) bands (ev): -44.0775 -44.0662 -20.5649 -20.5098 -20.4563 -20.3427 -20.3180 -20.2665 11.0271 11.4417 11.5883 11.6825 12.8301 12.9380 14.0278 15.3474 k = 0.2500 0.5774 0.2449 ( 1049 PWs) bands (ev): -44.0741 -44.0697 -20.5906 -20.5726 -20.4321 -20.3843 -20.2472 -20.2289 11.0807 11.2880 11.9501 12.0819 12.5117 12.6675 14.1809 14.6207 k = 0.1250-0.0722 0.0000 ( 1055 PWs) bands (ev): -44.1843 -44.0890 -20.6899 -20.2374 -20.1926 -20.1639 -20.1539 -20.1076 7.0512 10.4567 12.6025 12.9787 13.6840 13.8216 13.8852 14.2073 k = 0.1250-0.0722-0.1225 ( 1060 PWs) bands (ev): -44.1753 -44.0982 -20.6435 -20.2346 -20.2229 -20.1845 -20.1471 -20.1157 7.3471 10.2117 12.3405 13.0190 13.3851 13.6829 13.7295 14.0476 k = 0.1250-0.0722-0.2449 ( 1054 PWs) bands (ev): -44.1516 -44.1221 -20.5203 -20.3643 -20.1999 -20.1682 -20.1633 -20.1371 8.1733 9.3054 12.3528 12.8107 13.1902 13.4822 13.6457 13.8035 k = 0.2500-0.1443 0.0000 ( 1044 PWs) bands (ev): -44.1508 -44.0748 -20.6127 -20.3953 -20.3187 -20.2390 -20.1864 -20.1334 8.2070 11.0967 11.7614 12.3947 13.3289 13.7673 13.8267 14.5171 k = 0.2500-0.1443-0.1225 ( 1051 PWs) bands (ev): -44.1436 -44.0821 -20.5939 -20.3798 -20.3469 -20.2290 -20.1936 -20.1436 8.4482 10.8942 11.6870 12.4876 13.1413 13.6304 13.8808 14.6614 k = 0.2500-0.1443-0.2449 ( 1055 PWs) bands (ev): -44.1247 -44.1012 -20.5369 -20.4515 -20.2965 -20.2309 -20.2028 -20.1702 9.1221 10.0622 11.9993 12.4807 12.9506 13.3094 14.0687 14.3825 k = 0.3750-0.2165 0.0000 ( 1044 PWs) bands (ev): -44.1137 -44.0640 -20.5542 -20.5157 -20.4664 -20.2835 -20.2387 -20.1609 9.6453 11.0195 11.1797 12.2003 13.3823 13.4844 13.5297 15.6026 k = 0.3750-0.2165-0.1225 ( 1042 PWs) bands (ev): -44.1089 -44.0688 -20.6055 -20.5120 -20.4225 -20.2719 -20.2342 -20.1727 9.7183 10.8536 11.4004 12.1549 13.3433 13.6494 13.6578 15.4923 k = 0.3750-0.2165-0.2449 ( 1043 PWs) bands (ev): -44.0965 -44.0812 -20.6189 -20.5784 -20.3218 -20.2538 -20.2415 -20.2036 9.9803 10.4262 11.8051 12.1430 13.3550 13.6579 14.1476 14.8320 k =-0.5000 0.2887 0.0000 ( 1052 PWs) bands (ev): -44.0954 -44.0624 -20.6201 -20.5260 -20.4592 -20.3015 -20.2766 -20.1725 10.4737 10.6988 10.9768 12.1953 13.2300 13.3579 13.7509 16.0353 k =-0.5000 0.2887-0.1225 ( 1036 PWs) bands (ev): -44.0922 -44.0655 -20.6510 -20.5665 -20.4010 -20.2892 -20.2616 -20.1850 10.2318 10.6992 11.4972 11.8226 13.5550 13.6347 13.8193 15.7201 k =-0.5000 0.2887-0.2449 ( 1046 PWs) bands (ev): -44.0840 -44.0738 -20.6683 -20.6340 -20.3134 -20.2621 -20.2573 -20.2175 10.1928 10.4602 11.7875 11.9620 13.7020 14.1153 14.2469 14.9088 k =-0.1250 0.2165 0.0000 ( 1047 PWs) bands (ev): -44.1609 -44.0787 -20.6368 -20.3288 -20.2989 -20.2078 -20.1754 -20.1393 7.8493 11.0028 11.9934 12.4542 13.4521 13.6778 14.1198 14.4190 k =-0.1250 0.2165-0.1225 ( 1052 PWs) bands (ev): -44.1531 -44.0866 -20.6063 -20.3261 -20.3107 -20.2260 -20.1712 -20.1483 8.1133 10.7852 11.8434 12.5405 13.3085 13.5029 13.9405 14.3201 k =-0.1250 0.2165-0.2449 ( 1060 PWs) bands (ev): -44.1326 -44.1073 -20.5241 -20.4164 -20.2669 -20.2313 -20.1828 -20.1701 8.8525 9.8865 12.0877 12.6025 12.9154 13.2588 13.9879 14.1998 k =-0.1250 0.3608 0.0000 ( 1040 PWs) bands (ev): -44.1253 -44.0665 -20.5483 -20.4746 -20.4221 -20.2766 -20.2192 -20.1828 9.2034 11.3754 11.4077 12.0282 13.2427 13.3877 13.7691 14.7123 k = 0.3750-0.0722 0.0000 ( 1040 PWs) bands (ev): -44.1252 -44.0665 -20.5481 -20.4746 -20.4221 -20.2766 -20.2194 -20.1828 9.2036 11.3767 11.4094 12.0276 13.2415 13.3857 13.7674 14.7138 k =-0.1250 0.3608-0.1225 ( 1048 PWs) bands (ev): -44.1197 -44.0721 -20.5723 -20.4664 -20.3988 -20.2841 -20.2143 -20.1878 9.3741 11.1172 11.5553 12.1440 13.0518 13.4747 13.7128 14.7669 k = 0.3750-0.0722-0.1225 ( 1048 PWs) bands (ev): -44.1197 -44.0722 -20.5723 -20.4665 -20.3986 -20.2842 -20.2141 -20.1879 9.3741 11.1180 11.5566 12.1441 13.0496 13.4725 13.7129 14.7681 k =-0.1250 0.3608-0.2449 ( 1046 PWs) bands (ev): -44.1050 -44.0869 -20.5697 -20.5232 -20.3211 -20.2809 -20.2245 -20.2043 9.8498 10.5084 11.9466 12.2886 12.8522 13.1240 14.0656 14.5910 k = 0.3750-0.0722-0.2449 ( 1046 PWs) bands (ev): -44.1050 -44.0869 -20.5698 -20.5233 -20.3208 -20.2810 -20.2242 -20.2044 9.8495 10.5083 11.9480 12.2899 12.8502 13.1222 14.0658 14.5914 k =-0.1250 0.5052 0.0000 ( 1044 PWs) bands (ev): -44.0957 -44.0621 -20.5844 -20.4965 -20.4613 -20.3307 -20.2744 -20.2113 10.4553 11.0488 11.0859 12.0153 13.1240 13.3441 13.7501 15.5989 k = 0.5000-0.1443 0.0000 ( 1044 PWs) bands (ev): -44.0956 -44.0622 -20.5844 -20.4966 -20.4606 -20.3306 -20.2751 -20.2114 10.4564 11.0495 11.0888 12.0148 13.1215 13.3418 13.7478 15.6000 k =-0.1250 0.5052-0.1225 ( 1038 PWs) bands (ev): -44.0925 -44.0653 -20.6165 -20.5395 -20.4076 -20.3152 -20.2656 -20.2130 10.3597 10.9669 11.4573 11.9457 13.1239 13.4160 13.8742 15.4822 k = 0.5000-0.1443-0.1225 ( 1038 PWs) bands (ev): -44.0924 -44.0654 -20.6165 -20.5398 -20.4069 -20.3153 -20.2657 -20.2132 10.3601 10.9665 11.4601 11.9462 13.1237 13.4113 13.8731 15.4839 k =-0.1250 0.5052-0.2449 ( 1044 PWs) bands (ev): -44.0841 -44.0737 -20.6354 -20.6038 -20.3443 -20.2991 -20.2542 -20.2187 10.4026 10.6901 11.8588 12.1717 13.0005 13.3922 14.2823 14.8177 k = 0.5000-0.1443-0.2449 ( 1044 PWs) bands (ev): -44.0841 -44.0737 -20.6355 -20.6042 -20.3439 -20.2991 -20.2539 -20.2189 10.4019 10.6887 11.8603 12.1741 12.9999 13.3904 14.2822 14.8181 k =-0.2500 0.4330 0.0000 ( 1036 PWs) bands (ev): -44.0958 -44.0620 -20.5241 -20.4824 -20.4621 -20.3494 -20.2736 -20.2697 10.5064 11.2247 11.5479 11.6592 12.9286 13.3963 13.7320 15.0406 k =-0.2500 0.4330-0.1225 ( 1040 PWs) bands (ev): -44.0926 -44.0652 -20.5537 -20.5361 -20.3787 -20.3778 -20.2758 -20.2381 10.5669 11.1282 11.6507 11.8794 12.9423 13.1194 13.7512 15.0842 k =-0.2500 0.4330-0.2449 ( 1039 PWs) bands (ev): -44.0841 -44.0737 -20.5881 -20.5719 -20.3765 -20.3495 -20.2519 -20.2203 10.7326 10.9481 11.9726 12.2530 12.6315 12.7950 13.9727 14.5557 k = 0.6250-0.0722 0.0000 ( 1036 PWs) bands (ev): -44.0787 -44.0650 -20.5483 -20.4590 -20.4176 -20.3991 -20.3234 -20.3123 11.1861 11.2126 11.3911 11.6895 12.9590 13.0493 13.9956 15.5185 k = 0.6250-0.0722-0.1225 ( 1042 PWs) bands (ev): -44.0774 -44.0663 -20.5649 -20.5101 -20.4559 -20.3426 -20.3175 -20.2671 11.0271 11.4411 11.5901 11.6829 12.8317 12.9344 14.0272 15.3475 k = 0.6250-0.0722-0.2449 ( 1049 PWs) bands (ev): -44.0740 -44.0698 -20.5907 -20.5730 -20.4318 -20.3840 -20.2471 -20.2291 11.0800 11.2872 11.9503 12.0824 12.5135 12.6668 14.1803 14.6203 the Fermi energy is 12.6983 ev ! total energy = -239.45976083 Ry Harris-Foulkes estimate = -239.45976037 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.68376609 Ry hartree contribution = 49.69688347 Ry xc contribution = -36.99678976 Ry ewald contribution = -167.48081236 Ry smearing contrib. (-TS) = 0.00472390 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00005131 -0.00002962 0.00000000 atom 2 type 1 force = -0.00005131 0.00002962 0.00000000 Total force = 0.000084 Total SCF correction = 0.000044 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -95.06 -0.00057083 -0.00000107 0.00000000 -83.97 -0.16 0.00 -0.00000107 -0.00057207 0.00000000 -0.16 -84.15 0.00 0.00000000 0.00000000 -0.00079579 0.00 0.00 -117.07 Writing output data file Ti2_deg4_40_8k_1.save/ init_run : 46.53s CPU 47.19s WALL ( 1 calls) electrons : 1455.66s CPU 1461.66s WALL ( 1 calls) forces : 0.61s CPU 0.64s WALL ( 1 calls) stress : 0.92s CPU 0.97s WALL ( 1 calls) Called by init_run: wfcinit : 45.55s CPU 45.77s WALL ( 1 calls) potinit : 0.56s CPU 0.62s WALL ( 1 calls) hinit0 : 0.08s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 1229.43s CPU 1234.25s WALL ( 9 calls) sum_band : 221.36s CPU 222.00s WALL ( 9 calls) v_of_rho : 4.21s CPU 4.55s WALL ( 9 calls) newd : 0.21s CPU 0.29s WALL ( 9 calls) mix_rho : 0.36s CPU 0.36s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1323 calls) ccgdiagg : 972.07s CPU 975.60s WALL ( 567 calls) wfcrot : 302.77s CPU 303.85s WALL ( 504 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.01s WALL ( 567 calls) addusdens : 0.01s CPU 0.02s WALL ( 9 calls) Called by *cgdiagg: h_psi : 1268.03s CPU 1272.47s WALL ( 27285 calls) s_psi : 0.23s CPU 0.24s WALL ( 54066 calls) cdiaghg : 0.98s CPU 1.06s WALL ( 504 calls) Called by h_psi: h_psi:pot : 1267.95s CPU 1272.38s WALL ( 27285 calls) h_psi:calbec : 2.05s CPU 2.07s WALL ( 27285 calls) vloc_psi : 1265.59s CPU 1270.00s WALL ( 27285 calls) add_vuspsi : 0.15s CPU 0.16s WALL ( 27285 calls) hs_1psi : 967.14s CPU 970.58s WALL ( 26781 calls) s_1psi : 1.16s CPU 1.18s WALL ( 26781 calls) General routines calbec : 3.43s CPU 3.47s WALL ( 54948 calls) fft : 2.60s CPU 2.91s WALL ( 141 calls) ffts : 0.22s CPU 0.22s WALL ( 18 calls) fftw : 1008.49s CPU 1011.54s WALL ( 79266 calls) interpolate : 0.42s CPU 0.46s WALL ( 9 calls) Parallel routines fft_scatt_xy : 246.19s CPU 247.10s WALL ( 79425 calls) fft_scatt_yz : 96.30s CPU 96.84s WALL ( 79425 calls) PWSCF : 25m 4.88s CPU 25m14.52s WALL This run was terminated on: 15: 5:31 12Nov2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Starter(263665): Return code=0 Starter end(263665) Starter(257740): Return code=0 Starter end(257740)