Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:37:55 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 Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: setup a grid of 10 q-points centered on each k-point (k+q)-points: 0.1250000 0.1250000 0.1250000 1 1 0.1250000 0.1250000 0.3750000 2 1 0.1250000 0.1250000 0.6250000 3 1 0.1250000 0.1250000 0.8750000 4 1 0.1250000 0.3750000 0.3750000 5 1 0.1250000 0.3750000 0.6250000 6 1 0.1250000 0.3750000 0.8750000 7 1 0.1250000 0.6250000 0.6250000 8 1 0.3750000 0.3750000 0.3750000 9 1 0.3750000 0.3750000 0.6250000 10 1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 15 362 362 76 Max 41 41 16 366 366 77 Sum 163 163 61 1459 1459 307 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry cutoff for Fock operator = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 7.61Mb Estimated total allocated dynamical RAM > 30.42Mb Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.82340171 Ry Harris-Foulkes estimate = -15.83974535 Ry estimated scf accuracy < 0.06415815 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.82634549 Ry Harris-Foulkes estimate = -15.82635422 Ry estimated scf accuracy < 0.00228095 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 1.8 total cpu time spent up to now is 0.1 secs total energy = -15.82644652 Ry Harris-Foulkes estimate = -15.82643410 Ry estimated scf accuracy < 0.00005000 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 2.4 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203 highest occupied, lowest unoccupied level (ev): 5.9962 7.2969 ! total energy = -15.82645316 Ry Harris-Foulkes estimate = -15.82645297 Ry estimated scf accuracy < 0.00000025 Ry convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 3.8 total cpu time spent up to now is 0.3 secs total energy = -15.90454103 Ry Harris-Foulkes estimate = -15.90457564 Ry estimated scf accuracy < 0.00010572 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -15.90455016 Ry Harris-Foulkes estimate = -15.90454928 Ry estimated scf accuracy < 0.00000236 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 1.8 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1426 3.2157 4.4563 4.4563 10.2063 10.5784 10.5784 12.5693 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -6.5702 1.5990 3.4558 3.5083 9.6862 11.3667 12.1129 12.3494 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.4781 -0.1371 2.0726 2.5337 8.8555 10.3763 13.6719 13.9134 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -3.9389 -2.0646 1.3044 2.0416 8.3714 9.4038 15.8894 16.0500 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.0428 0.1617 2.4815 3.9194 10.3809 11.2266 11.4611 13.9210 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.0213 -1.0497 1.4559 2.8213 10.4002 11.1151 12.5430 13.5989 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.7208 -2.1279 0.6945 1.8030 9.8619 11.7530 12.8384 15.0141 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.2773 -1.8746 0.7678 2.8484 9.3890 13.0291 13.1100 14.5092 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5910 -1.2167 3.6447 3.6447 9.3671 11.0389 11.0389 15.4337 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -4.8114 -2.0174 2.5050 3.1735 9.8133 11.1224 11.6750 14.9184 highest occupied, lowest unoccupied level (ev): 4.4563 8.3714 ! total energy = -15.90455043 Ry Harris-Foulkes estimate = -15.90455037 Ry estimated scf accuracy < 0.00000012 Ry convergence has been achieved in 3 iterations total energy = -15.90466058 Ry Harris-Foulkes estimate = -15.90466052 Ry est. exchange err (dexx) = 0.00011015 Ry - averaged Fock potential = 2.27112245 Ry + Fock energy = -1.13532661 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.5 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 0.5 secs total energy = -15.90467744 Ry Harris-Foulkes estimate = -15.90467819 Ry estimated scf accuracy < 0.00000195 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.6 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1487 3.2099 4.4366 4.4366 10.2137 10.5801 10.5801 12.5692 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -6.5732 1.5974 3.4455 3.4994 9.6893 11.3666 12.1104 12.3503 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.4792 -0.1367 2.0684 2.5268 8.8582 10.3754 13.6705 13.9098 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -3.9390 -2.0639 1.3022 2.0360 8.3733 9.4023 15.8850 16.0495 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.0451 0.1624 2.4776 3.9064 10.3852 11.2260 11.4625 13.9201 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.0214 -1.0474 1.4540 2.8164 10.4003 11.1145 12.5403 13.5977 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.7186 -2.1245 0.6934 1.8009 9.8606 11.7503 12.8364 15.0117 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.2773 -1.8722 0.7667 2.8415 9.3918 13.0251 13.1107 14.5070 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5944 -1.2192 3.6324 3.6324 9.3743 11.0418 11.0418 15.4359 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -4.8129 -2.0172 2.5019 3.1649 9.8174 11.1225 11.6734 14.9159 highest occupied, lowest unoccupied level (ev): 4.4366 8.3733 ! total energy = -15.90467762 Ry Harris-Foulkes estimate = -15.90467761 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 2 iterations total energy = -15.90468096 Ry Harris-Foulkes estimate = -15.90468095 Ry est. exchange err (dexx) = 0.00000334 Ry - averaged Fock potential = 2.27054563 Ry + Fock energy = -1.13522236 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.6 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.65E-10, avg # of iterations = 1.2 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.1500 3.2097 4.4326 4.4326 10.2149 10.5803 10.5803 12.5688 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -6.5738 1.5974 3.4434 3.4979 9.6897 11.3666 12.1097 12.3506 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.4794 -0.1364 2.0678 2.5257 8.8583 10.3751 13.6702 13.9092 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -3.9389 -2.0637 1.3020 2.0353 8.3733 9.4018 15.8843 16.0494 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.0454 0.1628 2.4771 3.9045 10.3856 11.2257 11.4627 13.9198 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.0213 -1.0468 1.4538 2.8158 10.4002 11.1142 12.5398 13.5975 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.7181 -2.1237 0.6934 1.8007 9.8602 11.7498 12.8359 15.0112 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.2773 -1.8715 0.7667 2.8406 9.3918 13.0244 13.1108 14.5065 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -5.5951 -1.2195 3.6306 3.6306 9.3750 11.0421 11.0421 15.4359 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -4.8132 -2.0169 2.5016 3.1637 9.8177 11.1224 11.6730 14.9155 highest occupied, lowest unoccupied level (ev): 4.4326 8.3733 ! total energy = -15.90468175 Ry Harris-Foulkes estimate = -15.90468176 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 1 iterations !! total energy = -15.90468197 Ry Harris-Foulkes estimate = -15.90468199 Ry est. exchange err (dexx) = 0.00000023 Ry - averaged Fock potential = 2.27042126 Ry + Fock energy = -1.13519913 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -127.09 -0.00086391 -0.00000000 -0.00000000 -127.09 -0.00 -0.00 -0.00000000 -0.00086391 0.00000000 -0.00 -127.09 0.00 0.00000000 0.00000000 -0.00086391 0.00 0.00 -127.09 Writing output data file silicon.save init_run : 0.01s CPU 0.02s WALL ( 1 calls) electrons : 0.53s CPU 0.68s WALL ( 4 calls) stress : 0.02s CPU 0.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.50s CPU 0.64s WALL ( 12 calls) sum_band : 0.02s CPU 0.02s WALL ( 12 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 330 calls) cegterg : 0.48s CPU 0.63s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 0.39s CPU 0.53s WALL ( 367 calls) g_psi : 0.00s CPU 0.00s WALL ( 237 calls) cdiaghg : 0.06s CPU 0.06s WALL ( 307 calls) Called by h_psi: h_psi:pot : 0.06s CPU 0.11s WALL ( 367 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 367 calls) vloc_psi : 0.06s CPU 0.10s WALL ( 367 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 367 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 447 calls) fft : 0.00s CPU 0.00s WALL ( 135 calls) fftw : 0.07s CPU 0.10s WALL ( 5856 calls) fftc : 0.19s CPU 0.31s WALL ( 12640 calls) fftcw : 0.05s CPU 0.06s WALL ( 3320 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.20s CPU 0.28s WALL ( 21951 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.02s CPU 0.02s WALL ( 4 calls) vexx : 0.33s CPU 0.42s WALL ( 208 calls) exxenergy : 0.03s CPU 0.05s WALL ( 7 calls) PWSCF : 0.71s CPU 0.91s WALL This run was terminated on: 17:37:56 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=