Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:45:17 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Reading input from gau-pbe-si222.in 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 = GAUP ( 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 EXX: setup a grid of 48 q-points centered on each k-point (k+q)-points: -0.1250000 0.1250000 0.1250000 1 1 0.3750000 -0.3750000 0.6250000 3 1 -0.6250000 -0.3750000 -0.3750000 3 6 -0.1250000 -0.8750000 0.1250000 8 1 0.3750000 0.6250000 -0.3750000 3 11 0.8750000 0.1250000 0.1250000 8 11 -0.1250000 0.1250000 -0.8750000 8 6 0.3750000 -0.3750000 -0.3750000 9 -1 -0.3750000 0.3750000 -0.1250000 2 1 0.1250000 -0.1250000 0.3750000 4 1 -0.8750000 -0.1250000 -0.6250000 6 17 -0.3750000 -0.6250000 -0.1250000 7 -22 0.1250000 0.8750000 -0.6250000 6 11 0.6250000 0.3750000 -0.1250000 7 -6 -0.3750000 0.3750000 -1.1250000 10 -1 0.1250000 -0.1250000 -0.6250000 5 -6 -0.1250000 0.6250000 0.1250000 5 1 0.3750000 0.1250000 0.6250000 7 1 -0.6250000 0.1250000 -0.3750000 7 17 -0.1250000 -0.3750000 0.1250000 4 -11 0.3750000 1.1250000 -0.3750000 10 11 0.8750000 0.6250000 0.1250000 6 -6 -0.1250000 0.6250000 -0.8750000 6 -13 0.3750000 0.1250000 -0.3750000 2 -11 0.6250000 -0.1250000 0.8750000 6 1 0.1250000 0.3750000 0.3750000 2 6 0.1250000 -0.6250000 0.3750000 7 -11 -0.3750000 -0.1250000 -0.1250000 4 6 1.1250000 0.3750000 0.3750000 10 -6 0.6250000 0.8750000 -0.1250000 6 22 0.6250000 -0.1250000 -0.1250000 5 -11 0.1250000 0.3750000 -0.6250000 7 -13 -0.3750000 0.3750000 0.3750000 9 1 0.1250000 -0.1250000 0.8750000 8 -6 -0.8750000 -0.1250000 -0.1250000 8 -11 -0.3750000 -0.6250000 0.3750000 3 -11 0.1250000 0.8750000 -0.1250000 8 -1 0.6250000 0.3750000 0.3750000 3 -6 -0.3750000 0.3750000 -0.6250000 3 -1 0.1250000 -0.1250000 -0.1250000 1 -1 0.3750000 -0.3750000 1.1250000 10 1 -0.1250000 0.1250000 0.6250000 5 6 -0.1250000 -0.8750000 0.6250000 6 -11 -0.6250000 -0.3750000 0.1250000 7 6 0.8750000 0.1250000 0.6250000 6 -17 0.3750000 0.6250000 0.1250000 7 22 0.3750000 -0.3750000 0.1250000 2 -1 -0.1250000 0.1250000 -0.3750000 4 -1 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 163 163 61 1459 1459 331 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 = GAUP ( 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/fs395/scratch/QE/espresso/test-suite/..//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) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 140.90MB 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: 1.2 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 = -15.82340125 Ry Harris-Foulkes estimate = -15.83974487 Ry estimated scf accuracy < 0.06415638 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 = -15.82634522 Ry Harris-Foulkes estimate = -15.82635411 Ry estimated scf accuracy < 0.00228141 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 = -15.82644647 Ry Harris-Foulkes estimate = -15.82643405 Ry estimated scf accuracy < 0.00005005 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-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 9.3569 9.3569 11.1866 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294 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 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 0.6250 0.1250 ( 186 PWs) bands (ev): -3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -2.3516 -0.4974 2.7929 3.5450 7.2969 8.3742 14.7163 14.7747 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 1.1250 ( 184 PWs) bands (ev): -2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9153 13.4109 highest occupied, lowest unoccupied level (ev): 5.9962 7.2969 ! total energy = -15.82645314 Ry Harris-Foulkes estimate = -15.82645296 Ry estimated scf accuracy < 0.00000024 Ry convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 0.5 secs per-process dynamical memory: 23.3 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 3.7 total cpu time spent up to now is 2.9 secs total energy = -15.85946358 Ry Harris-Foulkes estimate = -15.85950089 Ry estimated scf accuracy < 0.00013893 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 4.0 secs total energy = -15.85944844 Ry Harris-Foulkes estimate = -15.85947057 Ry estimated scf accuracy < 0.00000582 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 1.4 total cpu time spent up to now is 5.2 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 =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5923 0.7975 3.1710 4.7716 9.6070 10.4175 10.7155 13.3177 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 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 0.6250 0.1250 ( 186 PWs) bands (ev): -6.0032 0.5077 2.8198 3.1958 8.0493 9.7252 12.9623 13.2115 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9272 -2.0378 1.3974 2.4503 9.1471 11.1033 12.1817 14.4703 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4463 -0.6603 2.1421 3.5573 9.6526 10.3993 11.9066 12.9117 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.2064 -1.7904 1.9654 2.6753 7.5997 8.7185 15.3332 15.4617 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 1.1250 ( 184 PWs) bands (ev): -4.5352 -1.6731 1.4740 3.5486 8.6255 12.3807 12.4315 13.9822 highest occupied, lowest unoccupied level (ev): 5.2661 7.5997 ! total energy = -15.85943941 Ry Harris-Foulkes estimate = -15.85944878 Ry estimated scf accuracy < 0.00000011 Ry convergence has been achieved in 3 iterations total energy = -15.85960114 Ry Harris-Foulkes estimate = -15.85961050 Ry est. exchange err (dexx) = 0.00016173 Ry - averaged Fock potential = 1.77265408 Ry + Fock energy = -0.88875245 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 5.8 secs per-process dynamical memory: 23.0 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.5 secs total energy = -15.85963459 Ry Harris-Foulkes estimate = -15.85962351 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 8.6 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 =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5861 0.7958 3.1634 4.7501 9.6268 10.4298 10.7243 13.3286 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 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 0.6250 0.1250 ( 186 PWs) bands (ev): -5.9987 0.5054 2.8142 3.1834 8.0679 9.7384 12.9671 13.2136 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9275 -2.0407 1.4019 2.4454 9.1584 11.1080 12.1888 14.4778 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4427 -0.6621 2.1424 3.5462 9.6644 10.4087 11.9144 12.9137 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.2081 -1.7957 1.9654 2.6637 7.6225 8.7308 15.3374 15.4671 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 1.1250 ( 184 PWs) bands (ev): -4.5366 -1.6748 1.4790 3.5341 8.6467 12.3879 12.4349 13.9912 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 = 1.77815725 Ry + Fock energy = -0.88940794 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 9.2 secs per-process dynamical memory: 23.0 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 11.7 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 =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5853 0.7949 3.1627 4.7476 9.6285 10.4319 10.7249 13.3301 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 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 0.6250 0.1250 ( 186 PWs) bands (ev): -5.9979 0.5039 2.8136 3.1821 8.0698 9.7400 12.9678 13.2143 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9276 -2.0413 1.4021 2.4448 9.1595 11.1086 12.1900 14.4793 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4422 -0.6630 2.1424 3.5448 9.6658 10.4099 11.9157 12.9140 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.2079 -1.7973 1.9654 2.6626 7.6249 8.7322 15.3391 15.4681 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 1.1250 ( 184 PWs) bands (ev): -4.5371 -1.6752 1.4794 3.5326 8.6488 12.3893 12.4350 13.9928 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 = 1.77891845 Ry + Fock energy = -0.88951059 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -76.90 -0.00052273 0.00000000 -0.00000000 -76.90 0.00 -0.00 -0.00000000 -0.00052273 0.00000000 -0.00 -76.90 0.00 -0.00000000 0.00000000 -0.00052273 -0.00 0.00 -76.90 Writing output data file pwscf.save init_run : 0.07s CPU 0.03s WALL ( 1 calls) electrons : 39.92s CPU 10.12s WALL ( 4 calls) stress : 1.04s CPU 0.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 39.62s CPU 10.03s WALL ( 12 calls) sum_band : 0.18s CPU 0.05s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.03s WALL ( 12 calls) mix_rho : 0.01s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.01s WALL ( 260 calls) cegterg : 39.49s CPU 9.99s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 39.18s CPU 9.91s WALL ( 366 calls) g_psi : 0.01s CPU 0.00s WALL ( 236 calls) cdiaghg : 0.15s CPU 0.04s WALL ( 306 calls) Called by h_psi: h_psi:pot : 0.80s CPU 0.20s WALL ( 366 calls) h_psi:calbec : 0.03s CPU 0.01s WALL ( 366 calls) vloc_psi : 0.73s CPU 0.18s WALL ( 366 calls) add_vuspsi : 0.03s CPU 0.01s WALL ( 366 calls) General routines calbec : 0.03s CPU 0.01s WALL ( 376 calls) fft : 0.02s CPU 0.01s WALL ( 135 calls) fftw : 0.76s CPU 0.18s WALL ( 5828 calls) fftc : 39.37s CPU 9.78s WALL ( 215936 calls) fftcw : 0.64s CPU 0.16s WALL ( 4934 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.14s CPU 0.04s WALL ( 4 calls) vexx : 38.37s CPU 9.71s WALL ( 207 calls) exxenergy : 8.12s CPU 2.05s WALL ( 7 calls) PWSCF : 49.35s CPU 12.59s WALL This run was terminated on: 23:45:29 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=