Program PWSCF v.5.0 starts on 13May2014 at 10:54:48 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.php Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 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 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 211 211 63 7758 7758 1289 Max 214 214 64 7759 7759 1294 Sum 847 847 253 31035 31035 5167 bravais-lattice index = 0 lattice parameter (alat) = 6.1407 a.u. unit-cell volume = 321.3214 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 1.602370 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 0.866026 0.000000 ) a(3) = ( 0.000000 0.000000 1.602370 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154700 0.000000 ) b(3) = ( 0.000000 0.000000 0.624076 ) PseudoPot. # 1 for O read from file: /data/tse/espresso-5.0/pseudo/O.pbe-hgh.UPF MD5 check sum: 631417d4da25374a53828d646ac41374 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for Zn read from file: /data/tse/espresso-5.0/pseudo/Zn.pbe-d-hgh.UPF MD5 check sum: 2c4cf50446965f9dcd248dd8eab3483b Pseudo is Norm-conserving, Zval = 12.0 Generated in analytical, separable form Using radial grid of 1201 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 atomic species valence mass pseudopotential O 6.00 16.00000 O( 1.00) Zn 12.00 65.38000 Zn( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Zn tau( 1) = ( 0.0000000 0.0000000 -0.0240618 ) 2 Zn tau( 2) = ( 0.0000000 0.5773504 0.8061181 ) 3 O tau( 3) = ( 0.0000000 0.0000000 0.5872934 ) 4 O tau( 4) = ( 0.5000000 0.2886752 1.3386549 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.4000000 0.6928202 0.2340284), wk = 0.2000000 k( 2) = ( 0.4000000 0.6928202 0.0780095), wk = 0.2000000 k( 3) = ( 0.4000000 0.2309401 0.2340284), wk = 0.2000000 k( 4) = ( 0.4000000 0.2309401 0.0780095), wk = 0.2000000 k( 5) = ( 0.4000000 0.0000000 0.2340284), wk = 0.2000000 k( 6) = ( 0.4000000 0.0000000 0.0780095), wk = 0.2000000 k( 7) = ( 0.2000000 0.1154700 0.2340284), wk = 0.2000000 k( 8) = ( 0.2000000 0.1154700 0.0780095), wk = 0.2000000 k( 9) = ( 0.0000000 0.0000000 0.2340284), wk = 0.2000000 k( 10) = ( 0.0000000 0.0000000 0.0780095), wk = 0.2000000 Dense grid: 31035 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 977, 38) NL pseudopotentials 0.45 Mb ( 977, 30) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 7759) G-vector shells 0.02 Mb ( 2943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 977, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.02 Mb ( 30, 38) Arrays for rho mixing 2.37 Mb ( 19440, 8) writing wfc files to a dedicated directory Initial potential from superposition of free atoms Check: negative starting charge= -0.002635 starting charge 33.99999, renormalised to 36.00000 negative rho (up, down): 0.279E-02 0.000E+00 Starting wfc are random total cpu time spent up to now is 1.1 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 0.834E-03 0.000E+00 total cpu time spent up to now is 7.5 secs total energy = -252.24489347 Ry Harris-Foulkes estimate = -299.70281070 Ry estimated scf accuracy < 58.12941173 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.503E-03 0.000E+00 total cpu time spent up to now is 10.9 secs total energy = -281.45416992 Ry Harris-Foulkes estimate = -325.05425436 Ry estimated scf accuracy < 91.48094112 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 negative rho (up, down): 0.395E-03 0.000E+00 total cpu time spent up to now is 13.8 secs total energy = -292.74047880 Ry Harris-Foulkes estimate = -296.08867433 Ry estimated scf accuracy < 10.08189765 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 negative rho (up, down): 0.321E-03 0.000E+00 total cpu time spent up to now is 15.4 secs total energy = -292.56932880 Ry Harris-Foulkes estimate = -293.43552576 Ry estimated scf accuracy < 4.11511945 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 0.188E-03 0.000E+00 total cpu time spent up to now is 16.9 secs total energy = -291.74481426 Ry Harris-Foulkes estimate = -292.63191713 Ry estimated scf accuracy < 2.26155989 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-03, avg # of iterations = 1.3 negative rho (up, down): 0.697E-04 0.000E+00 total cpu time spent up to now is 18.4 secs total energy = -291.65986418 Ry Harris-Foulkes estimate = -291.90071590 Ry estimated scf accuracy < 0.46189717 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 3.0 negative rho (up, down): 0.158E-04 0.000E+00 total cpu time spent up to now is 20.2 secs total energy = -291.74737773 Ry Harris-Foulkes estimate = -291.75198334 Ry estimated scf accuracy < 0.01416526 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-05, avg # of iterations = 3.5 negative rho (up, down): 0.866E-06 0.000E+00 total cpu time spent up to now is 22.7 secs total energy = -291.74914740 Ry Harris-Foulkes estimate = -291.75459874 Ry estimated scf accuracy < 0.01899499 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-05, avg # of iterations = 2.0 total cpu time spent up to now is 24.3 secs total energy = -291.74826677 Ry Harris-Foulkes estimate = -291.75036849 Ry estimated scf accuracy < 0.00527104 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.1 total cpu time spent up to now is 25.8 secs total energy = -291.74866319 Ry Harris-Foulkes estimate = -291.74884193 Ry estimated scf accuracy < 0.00036306 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 3.7 total cpu time spent up to now is 27.7 secs total energy = -291.74873256 Ry Harris-Foulkes estimate = -291.74873383 Ry estimated scf accuracy < 0.00000290 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-09, avg # of iterations = 3.6 total cpu time spent up to now is 30.1 secs total energy = -291.74873315 Ry Harris-Foulkes estimate = -291.74873340 Ry estimated scf accuracy < 0.00000090 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 1.3 total cpu time spent up to now is 31.6 secs total energy = -291.74873306 Ry Harris-Foulkes estimate = -291.74873321 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-10, avg # of iterations = 2.2 total cpu time spent up to now is 33.3 secs total energy = -291.74873312 Ry Harris-Foulkes estimate = -291.74873312 Ry estimated scf accuracy < 1.4E-09 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-12, avg # of iterations = 5.5 total cpu time spent up to now is 36.2 secs End of self-consistent calculation k = 0.4000 0.6928 0.2340 ( 3894 PWs) bands (ev): -9.7144 -9.1104 1.9209 2.4630 2.8626 3.2187 3.5761 3.8002 4.3024 4.4171 4.5859 4.7916 5.0703 5.1402 5.7050 6.1987 6.7182 7.4023 12.7452 14.1979 14.9627 16.6872 17.4904 18.4086 19.5057 22.1765 23.6249 25.2415 27.5109 29.1184 30.2126 32.2265 32.9897 33.5680 35.1375 35.8155 36.6765 38.0566 k = 0.4000 0.6928 0.0780 ( 3881 PWs) bands (ev): -9.7257 -9.1053 2.1445 2.7160 2.9535 3.0899 3.5350 3.9476 4.2810 4.4843 4.5963 4.8144 4.9679 5.2228 5.6275 6.4214 6.7629 7.1223 12.9256 14.1386 14.8090 16.8396 18.2392 18.6316 18.9573 21.0286 23.7683 27.1929 28.0336 29.6962 30.7547 31.7902 32.7873 33.7056 34.2131 34.8709 35.9704 36.6829 k = 0.4000 0.2309 0.2340 ( 3892 PWs) bands (ev): -9.7967 -9.1968 1.6060 2.4357 2.8907 3.2017 3.5155 3.8406 4.3251 4.4149 4.7162 4.7364 5.1554 5.3073 6.1758 6.6106 7.1322 7.5218 12.1029 12.5702 15.6398 16.9792 18.0063 19.7550 20.2702 21.1810 21.8412 25.2557 28.7568 29.3683 31.3167 31.4587 31.8861 33.6592 34.1931 35.0255 36.7179 37.6578 k = 0.4000 0.2309 0.0780 ( 3883 PWs) bands (ev): -9.8255 -9.1673 1.8445 2.6676 2.9786 3.0893 3.6600 3.6693 4.4002 4.4200 4.7242 4.8349 5.0587 5.5153 5.7565 6.2180 7.2170 7.8026 12.3170 12.9189 15.3733 16.7425 18.0406 19.2138 20.1038 21.2884 23.2254 26.7558 27.9998 28.3398 29.7894 32.4193 33.8861 33.9067 34.1844 35.0743 35.3674 36.4921 k = 0.4000 0.0000 0.2340 ( 3888 PWs) bands (ev): -9.8566 -9.2476 1.9782 2.1834 2.9799 3.0319 3.5305 4.0327 4.3369 4.4291 4.6406 4.8131 5.1119 5.7331 6.1814 6.6195 6.7875 7.5317 12.2055 13.0450 15.7946 17.1186 18.1141 18.7060 19.5245 21.6365 23.2994 25.6715 27.8404 28.2511 30.3743 32.2869 32.6168 33.3395 34.5439 35.0826 36.5192 36.8524 k = 0.4000 0.0000 0.0780 ( 3869 PWs) bands (ev): -9.9000 -9.1965 2.1783 2.5394 2.9176 3.1345 3.4175 3.9747 4.3461 4.5815 4.8232 4.9454 5.0881 5.5009 5.8426 6.7858 7.2430 7.5946 11.9387 13.6684 15.6849 17.0259 17.7732 19.0364 19.5512 21.2925 24.2138 25.3947 28.8768 29.4191 30.3304 31.0505 32.2147 33.1129 34.4881 34.8889 35.5036 36.4858 k = 0.2000 0.1155 0.2340 ( 3876 PWs) bands (ev): -10.0795 -9.4552 2.0620 2.3483 2.9630 3.0305 3.5217 3.8396 4.3050 4.3982 4.8067 4.8573 5.1890 6.1871 6.9212 7.1775 7.3374 8.1374 10.9881 12.2793 16.2731 17.4882 18.6225 19.7669 20.5202 21.2493 22.6446 26.7754 28.0562 28.6157 29.0906 30.1976 30.8134 31.6999 33.1885 34.6142 34.9870 35.6837 k = 0.2000 0.1155 0.0780 ( 3885 PWs) bands (ev): -10.1811 -9.3456 2.2039 2.4994 2.8433 3.0079 3.4382 3.5523 4.2606 4.3377 4.7179 4.7498 5.1226 6.2164 6.6760 7.0912 7.7721 8.1661 10.0567 13.4732 15.3132 17.4850 19.2066 20.0411 21.0319 21.1126 22.7484 26.5316 27.3659 27.5196 30.0902 30.4677 31.0282 31.6720 33.3321 34.0380 35.1149 35.6214 k = 0.0000 0.0000 0.2340 ( 3856 PWs) bands (ev): -10.2428 -9.6019 2.0132 2.8717 2.9152 3.3478 3.4766 3.5244 4.5072 4.5557 4.8657 4.9145 5.1042 6.4514 7.5487 7.6463 8.4017 8.4985 9.9629 11.3694 16.2909 18.8533 19.2674 19.3259 21.4558 21.4927 24.4315 25.9115 27.0221 27.0433 29.2012 29.2156 30.2412 31.9607 31.9784 32.6523 34.2554 34.2661 k = 0.0000 0.0000 0.0780 ( 3910 PWs) bands (ev): -10.3886 -9.4574 1.8476 2.7411 2.7783 3.1912 3.2373 3.4254 4.1029 4.1488 4.4496 4.5011 4.9547 7.1552 7.6437 7.7391 7.9550 8.0614 8.4993 12.3286 15.2927 19.4832 19.5352 20.9385 21.5222 21.5674 24.1722 26.2938 26.6710 26.6902 27.6924 27.7013 28.6618 30.7493 32.7514 32.7705 34.9088 36.2593 highest occupied, lowest unoccupied level (ev): 8.4985 8.4993 ! total energy = -291.74873312 Ry Harris-Foulkes estimate = -291.74873312 Ry estimated scf accuracy < 3.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -115.13082100 Ry hartree contribution = 93.21089082 Ry xc contribution = -48.59466172 Ry ewald contribution = -221.23414122 Ry convergence has been achieved in 15 iterations Writing output data file ZnO.save init_run : 0.80s CPU 0.82s WALL ( 1 calls) electrons : 34.64s CPU 35.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.53s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 31.50s CPU 31.83s WALL ( 15 calls) sum_band : 2.79s CPU 2.82s WALL ( 15 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 16 calls) mix_rho : 0.04s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 310 calls) cegterg : 31.18s CPU 31.45s WALL ( 150 calls) Called by *egterg: h_psi : 17.51s CPU 17.56s WALL ( 596 calls) g_psi : 0.25s CPU 0.26s WALL ( 436 calls) cdiaghg : 3.86s CPU 3.86s WALL ( 586 calls) Called by h_psi: add_vuspsi : 1.05s CPU 1.04s WALL ( 596 calls) General routines calbec : 1.19s CPU 1.19s WALL ( 596 calls) fft : 0.13s CPU 0.13s WALL ( 175 calls) fftw : 16.44s CPU 16.59s WALL ( 38878 calls) davcio : 0.00s CPU 0.08s WALL ( 470 calls) Parallel routines fft_scatter : 2.99s CPU 2.96s WALL ( 39053 calls) EXX routines PWSCF : 35.84s CPU 36.54s WALL This run was terminated on: 10:55:25 13May2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=