Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:16 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 = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 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 80 q-points centered on each k-point (k+q)-points: 0.1250000 0.1250000 0.1250000 1 1 -0.3750000 0.6250000 -0.3750000 10 11 -0.3750000 -0.3750000 -0.3750000 9 -1 0.1250000 -0.8750000 0.1250000 4 -11 -0.3750000 -0.3750000 0.6250000 10 2 -0.8750000 0.1250000 0.1250000 4 -8 0.1250000 0.1250000 -0.8750000 4 -2 0.6250000 -0.3750000 -0.3750000 10 8 0.1250000 0.1250000 0.3750000 2 1 -0.3750000 0.6250000 -0.1250000 6 11 -0.3750000 -0.3750000 -0.1250000 5 -9 0.1250000 -0.8750000 0.3750000 7 -23 0.6250000 0.6250000 -0.1250000 8 -10 -0.8750000 0.1250000 0.3750000 7 -8 0.1250000 0.1250000 -0.6250000 3 -2 0.6250000 -0.3750000 -0.1250000 6 19 0.1250000 0.1250000 0.6250000 3 1 -0.3750000 0.6250000 0.1250000 6 -12 -0.3750000 -0.3750000 0.1250000 5 10 -0.8750000 0.1250000 -0.3750000 7 7 0.6250000 0.6250000 0.1250000 8 9 0.1250000 -0.8750000 -0.3750000 7 21 0.1250000 0.1250000 -0.3750000 2 -2 0.6250000 -0.3750000 0.1250000 6 -17 0.1250000 0.1250000 0.8750000 4 1 -0.3750000 0.6250000 0.3750000 10 -12 -0.3750000 -0.3750000 0.3750000 9 2 -0.8750000 0.1250000 -0.1250000 4 7 -0.3750000 -0.3750000 -0.6250000 10 -1 0.1250000 -0.8750000 -0.1250000 4 12 0.1250000 0.1250000 -0.1250000 1 -2 0.6250000 -0.3750000 0.3750000 10 -7 0.1250000 0.3750000 0.3750000 5 1 -0.3750000 0.8750000 -0.1250000 7 11 -0.3750000 -0.1250000 -0.1250000 2 -5 0.1250000 -0.6250000 0.3750000 6 -23 -0.3750000 -0.1250000 0.8750000 7 13 0.1250000 -0.6250000 -0.6250000 8 4 0.1250000 0.3750000 -0.6250000 6 -2 0.6250000 -0.1250000 -0.1250000 3 8 0.1250000 0.3750000 0.6250000 6 1 -0.3750000 0.8750000 0.1250000 7 -12 -0.3750000 -0.1250000 0.1250000 2 6 0.1250000 -0.6250000 0.6250000 8 -3 -0.3750000 -0.1250000 -0.8750000 7 -14 0.1250000 -0.6250000 -0.3750000 6 21 0.1250000 0.3750000 -0.3750000 5 -2 0.6250000 -0.1250000 0.1250000 3 -7 0.1250000 0.3750000 0.8750000 7 1 0.6250000 -0.1250000 -0.6250000 8 8 -0.3750000 -0.1250000 0.3750000 5 6 -0.8750000 0.3750000 -0.1250000 7 17 -0.3750000 -0.1250000 -0.6250000 6 -14 0.1250000 -0.6250000 -0.1250000 3 12 0.1250000 0.3750000 -0.1250000 2 -10 0.6250000 -0.1250000 0.3750000 6 -7 0.1250000 0.6250000 0.6250000 8 1 -0.3750000 -0.8750000 0.1250000 7 10 -0.3750000 0.1250000 0.1250000 2 -8 0.1250000 -0.3750000 0.6250000 6 -3 -0.3750000 0.1250000 -0.8750000 7 16 0.1250000 -0.3750000 -0.3750000 5 4 0.1250000 0.6250000 -0.3750000 6 -24 0.6250000 0.1250000 0.1250000 3 5 0.3750000 0.3750000 0.3750000 9 1 -0.1250000 0.8750000 -0.1250000 4 11 -0.1250000 -0.1250000 -0.1250000 1 -1 0.3750000 -0.6250000 0.3750000 10 -11 -0.1250000 -0.1250000 0.8750000 4 2 -0.6250000 0.3750000 0.3750000 10 -8 0.3750000 0.3750000 -0.6250000 10 -2 0.8750000 -0.1250000 -0.1250000 4 8 0.3750000 0.3750000 0.6250000 10 1 -0.1250000 0.8750000 0.1250000 4 -12 -0.1250000 -0.1250000 0.1250000 1 2 -0.6250000 0.3750000 -0.3750000 10 7 -0.1250000 -0.1250000 -0.8750000 4 -1 0.3750000 -0.6250000 -0.3750000 10 12 0.3750000 0.3750000 -0.3750000 9 -2 0.8750000 -0.1250000 0.1250000 4 -7 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 = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 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 > 58.53Mb Estimated total allocated dynamical RAM > 234.13Mb 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 0.1 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 0.2 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 0.2 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 0.2 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 0.2 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 0.4 secs per-process dynamical memory: 8.7 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 3.7 total cpu time spent up to now is 2.0 secs total energy = -15.85946350 Ry Harris-Foulkes estimate = -15.85950079 Ry estimated scf accuracy < 0.00013901 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs total energy = -15.85944836 Ry Harris-Foulkes estimate = -15.85947048 Ry estimated scf accuracy < 0.00000582 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 1.4 total cpu time spent up to now is 3.0 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7182 3.9640 5.2661 5.2661 9.4099 9.7126 9.7126 11.9269 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -7.1425 2.3134 4.1527 4.3424 8.8664 10.6181 11.3174 11.7131 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -6.0032 0.5077 2.8198 3.1958 8.0493 9.7252 12.9623 13.2115 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -4.2064 -1.7904 1.9654 2.6753 7.5997 8.7185 15.3332 15.4617 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.5923 0.7976 3.1710 4.7716 9.6070 10.4175 10.7155 13.3177 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.4463 -0.6603 2.1421 3.5573 9.6526 10.3993 11.9066 12.9117 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.9272 -2.0378 1.3974 2.4503 9.1471 11.1033 12.1817 14.4703 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.5352 -1.6731 1.4740 3.5486 8.6255 12.3807 12.4315 13.9822 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0994 -0.6251 4.4076 4.4076 8.5748 10.2720 10.2720 15.0380 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -5.1265 -1.7255 3.2154 3.8615 9.0177 10.4198 10.9679 14.3847 highest occupied, lowest unoccupied level (ev): 5.2661 7.5997 ! total energy = -15.85943933 Ry Harris-Foulkes estimate = -15.85944870 Ry estimated scf accuracy < 0.00000011 Ry convergence has been achieved in 3 iterations total energy = -15.85960112 Ry Harris-Foulkes estimate = -15.85961049 Ry est. exchange err (dexx) = 0.00016179 Ry - averaged Fock potential = 1.77265286 Ry + Fock energy = -0.88875228 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 3.2 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3.9 secs total energy = -15.85963459 Ry Harris-Foulkes estimate = -15.85962350 Ry estimated scf accuracy < 0.00000587 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7110 3.9538 5.2381 5.2381 9.4317 9.7303 9.7303 11.9387 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -7.1360 2.3109 4.1362 4.3291 8.8832 10.6310 11.3242 11.7232 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.9987 0.5054 2.8142 3.1834 8.0679 9.7384 12.9671 13.2136 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -4.2081 -1.7957 1.9654 2.6637 7.6225 8.7308 15.3374 15.4671 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.5861 0.7958 3.1634 4.7501 9.6268 10.4298 10.7243 13.3286 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.4427 -0.6621 2.1424 3.5462 9.6644 10.4087 11.9144 12.9137 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.9275 -2.0407 1.4019 2.4454 9.1584 11.1080 12.1888 14.4778 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.5366 -1.6748 1.4790 3.5341 8.6467 12.3879 12.4349 13.9912 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0965 -0.6241 4.3839 4.3839 8.5961 10.2917 10.2917 15.0547 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -5.1275 -1.7238 3.2098 3.8437 9.0370 10.4287 10.9773 14.3920 highest occupied, lowest unoccupied level (ev): 5.2381 7.6225 ! total energy = -15.85963597 Ry Harris-Foulkes estimate = -15.85963499 Ry estimated scf accuracy < 0.00000013 Ry convergence has been achieved in 2 iterations total energy = -15.85963912 Ry Harris-Foulkes estimate = -15.85963814 Ry est. exchange err (dexx) = 0.00000315 Ry - averaged Fock potential = 1.77815705 Ry + Fock energy = -0.88940792 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 4.6 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 1.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 1.8 total cpu time spent up to now is 5.6 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7104 3.9530 5.2350 5.2350 9.4332 9.7328 9.7328 11.9392 k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev): -7.1355 2.3105 4.1346 4.3275 8.8848 10.6323 11.3251 11.7245 k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev): -5.9979 0.5039 2.8136 3.1821 8.0698 9.7400 12.9678 13.2143 k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev): -4.2079 -1.7973 1.9654 2.6626 7.6249 8.7322 15.3391 15.4681 k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev): -6.5853 0.7949 3.1627 4.7476 9.6285 10.4319 10.7249 13.3301 k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev): -5.4422 -0.6630 2.1424 3.5448 9.6658 10.4099 11.9157 12.9140 k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev): -3.9276 -2.0413 1.4021 2.4448 9.1595 11.1086 12.1900 14.4793 k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev): -4.5371 -1.6752 1.4794 3.5326 8.6488 12.3893 12.4350 13.9928 k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0957 -0.6249 4.3812 4.3812 8.5975 10.2945 10.2945 15.0565 k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev): -5.1278 -1.7241 3.2093 3.8420 9.0389 10.4294 10.9789 14.3937 highest occupied, lowest unoccupied level (ev): 5.2350 7.6249 ! total energy = -15.85964280 Ry Harris-Foulkes estimate = -15.85963957 Ry estimated scf accuracy < 0.00000013 Ry convergence has been achieved in 1 iterations !! total energy = -15.85964289 Ry Harris-Foulkes estimate = -15.85963965 Ry est. exchange err (dexx) = 0.00000009 Ry - averaged Fock potential = 1.77891842 Ry + Fock energy = -0.88951059 Ry EXX self-consistency reached Writing output data file silicon.save init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 3.36s CPU 5.12s WALL ( 4 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 : 3.33s CPU 5.08s WALL ( 12 calls) sum_band : 0.01s CPU 0.02s WALL ( 12 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 320 calls) cegterg : 3.32s CPU 5.05s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 3.22s CPU 4.90s WALL ( 366 calls) g_psi : 0.00s CPU 0.00s WALL ( 236 calls) cdiaghg : 0.05s CPU 0.07s WALL ( 306 calls) Called by h_psi: h_psi:pot : 0.13s CPU 0.20s WALL ( 366 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 366 calls) vloc_psi : 0.11s CPU 0.18s WALL ( 366 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 366 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 436 calls) fft : 0.00s CPU 0.01s WALL ( 129 calls) fftw : 0.11s CPU 0.18s WALL ( 5830 calls) fftc : 2.25s CPU 3.78s WALL ( 97728 calls) fftcw : 0.09s CPU 0.09s WALL ( 3214 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 1.45s CPU 2.97s WALL ( 106901 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.07s CPU 0.08s WALL ( 4 calls) vexx : 3.09s CPU 4.69s WALL ( 207 calls) exxenergy : 0.36s CPU 0.56s WALL ( 7 calls) PWSCF : 3.92s CPU 5.92s WALL This run was terminated on: 17:39:22 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=