Program PWSCF v.6.1 (svn rev. 13365) starts on 1Mar2017 at 9:30:20 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 1 processors Reading input from zno.nscf.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 Atomic positions and unit cell read from directory: /home/giannozz/tmp/zno.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1585 649 187 255493 64881 10085 bravais-lattice index = 12 lattice parameter (alat) = 6.0000 a.u. unit-cell volume = 935.3074 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 64.0000 Ry charge density cutoff = 640.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 6.000000 celldm(2)= 1.000000 celldm(3)= 5.000000 celldm(4)= 0.500000 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 5.000000 ) 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 0.200000 ) PseudoPot. # 1 for Zn read from file: /home/giannozz/Work/Pseudo/Web/UPF/Zn.pbe-van.UPF MD5 check sum: 8a117cd81793830d6ad9bd6443d05479 Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 869 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 8 coefficients, rinner = 0.800 0.800 0.800 0.800 0.800 PseudoPot. # 2 for O read from file: /home/giannozz/Work/Pseudo/Web/UPF/O.pbe-van_bm.UPF MD5 check sum: ca2828d9fb1f294809e918903b7648d1 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Zn 12.00 65.38000 Zn( 1.00) O 6.00 15.99940 O ( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Zn 2 10.0000 0.0000 0.0000 0.0000 O 1 7.0000 0.0000 0.0000 0.0000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Zn tau( 1) = ( 0.0003073 0.0001998 0.0000000 ) 2 O tau( 2) = ( 0.5177926 0.2990068 0.0000000 ) number of k points= 31 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0645161 k( 2) = ( 0.0333330 0.0192448 0.0000000), wk = 0.0645161 k( 3) = ( 0.0666660 0.0384896 0.0000000), wk = 0.0645161 k( 4) = ( 0.0999990 0.0577344 0.0000000), wk = 0.0645161 k( 5) = ( 0.1333320 0.0769793 0.0000000), wk = 0.0645161 k( 6) = ( 0.1666650 0.0962241 0.0000000), wk = 0.0645161 k( 7) = ( 0.1999980 0.1154689 0.0000000), wk = 0.0645161 k( 8) = ( 0.2333310 0.1347137 0.0000000), wk = 0.0645161 k( 9) = ( 0.2666640 0.1539585 0.0000000), wk = 0.0645161 k( 10) = ( 0.2999970 0.1732033 0.0000000), wk = 0.0645161 k( 11) = ( 0.3333300 0.1924482 0.0000000), wk = 0.0645161 k( 12) = ( 0.2999970 0.2309384 0.0000000), wk = 0.0645161 k( 13) = ( 0.2666640 0.2694286 0.0000000), wk = 0.0645161 k( 14) = ( 0.2333310 0.3079188 0.0000000), wk = 0.0645161 k( 15) = ( 0.1999980 0.3464090 0.0000000), wk = 0.0645161 k( 16) = ( 0.1666650 0.3848992 0.0000000), wk = 0.0645161 k( 17) = ( 0.1333320 0.4233894 0.0000000), wk = 0.0645161 k( 18) = ( 0.0999990 0.4618796 0.0000000), wk = 0.0645161 k( 19) = ( 0.0666660 0.5003698 0.0000000), wk = 0.0645161 k( 20) = ( 0.0333330 0.5388601 0.0000000), wk = 0.0645161 k( 21) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0645161 k( 22) = ( 0.0000000 0.5196152 0.0000000), wk = 0.0645161 k( 23) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0645161 k( 24) = ( 0.0000000 0.4041452 0.0000000), wk = 0.0645161 k( 25) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0645161 k( 26) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0645161 k( 27) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0645161 k( 28) = ( 0.0000000 0.1732051 0.0000000), wk = 0.0645161 k( 29) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0645161 k( 30) = ( 0.0000000 0.0577350 0.0000000), wk = 0.0645161 k( 31) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0645161 Dense grid: 255493 G-vectors FFT dimensions: ( 50, 50, 243) Smooth grid: 64881 G-vectors FFT dimensions: ( 32, 32, 160) Estimated max dynamical RAM per process > 81.39MB The potential is recalculated from file : /home/giannozz/tmp/zno.save/charge-density.dat negative rho (up, down): 1.641E-03 0.000E+00 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 10.00000000 alpha( 1) = 0.00000000 U( 2) = 7.00000000 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] = 9.99643 eigenvalues: 0.996 0.999 1.000 1.001 1.001 eigenvectors: 0.866 0.000 0.134 0.000 0.000 0.000 0.000 0.000 0.249 0.751 0.000 0.000 0.000 0.751 0.249 0.034 0.749 0.217 0.000 0.000 0.100 0.251 0.649 0.000 0.000 occupations: 0.997 0.000 0.000 -0.001 -0.001 0.000 1.001 0.000 0.000 0.000 0.000 0.000 1.001 0.000 0.000 -0.001 0.000 0.000 0.999 0.000 -0.001 0.000 0.000 0.000 0.999 atom 2 Tr[ns(na)] = 5.80896 eigenvalues: 0.962 0.963 0.979 eigenvectors: 0.000 0.000 1.000 0.249 0.751 0.000 0.751 0.249 0.000 occupations: 0.979 0.000 0.000 0.000 0.963 0.001 0.000 0.001 0.962 N of occupied +U levels = 15.805395 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 10 randomized atomic wfcs + 3 random wfc Band Structure Calculation CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.56E-09, avg # of iterations = 31.2 total cpu time spent up to now is 151.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8171 PWs) bands (ev): -20.4874 -13.7738 -13.7040 -12.1615 -12.1554 -11.7330 -8.5184 -4.9496 -4.6918 -0.7402 1.3245 1.4492 2.8997 k = 0.0333 0.0192 0.0000 ( 8117 PWs) bands (ev): -20.4833 -13.7641 -13.7054 -12.1683 -12.1623 -11.7321 -8.4924 -4.9721 -4.7591 -0.6847 1.3417 1.4729 2.9263 k = 0.0667 0.0385 0.0000 ( 8123 PWs) bands (ev): -20.4712 -13.7349 -13.7090 -12.2053 -12.1644 -11.7293 -8.4162 -5.0387 -4.9501 -0.5283 1.3930 1.5436 3.0059 k = 0.1000 0.0577 0.0000 ( 8107 PWs) bands (ev): -20.4515 -13.7123 -13.6871 -12.2624 -12.1680 -11.7250 -8.2954 -5.2394 -5.1466 -0.2950 1.4776 1.6611 3.1370 k = 0.1333 0.0770 0.0000 ( 8115 PWs) bands (ev): -20.4251 -13.7117 -13.6215 -12.3337 -12.1727 -11.7199 -8.1379 -5.5999 -5.2910 -0.0088 1.5941 1.8247 3.2514 k = 0.1667 0.0962 0.0000 ( 8107 PWs) bands (ev): -20.3932 -13.7030 -13.5399 -12.4132 -12.1785 -11.7148 -7.9527 -6.0087 -5.4661 0.3122 1.7406 2.0336 3.3991 k = 0.2000 0.1155 0.0000 ( 8095 PWs) bands (ev): -20.3573 -13.6812 -13.4443 -12.4958 -12.1850 -11.7102 -7.7491 -6.4485 -5.6649 0.6570 1.9143 2.2865 3.5805 k = 0.2333 0.1347 0.0000 ( 8099 PWs) bands (ev): -20.3191 -13.6417 -13.3375 -12.5769 -12.1920 -11.7071 -7.5359 -6.9053 -5.8796 1.0198 2.1118 2.5822 3.7968 k = 0.2667 0.1540 0.0000 ( 8097 PWs) bands (ev): -20.2806 -13.5808 -13.2229 -12.6532 -12.1991 -11.7059 -7.3671 -7.3218 -6.1017 1.3979 2.3287 2.9195 4.0492 k = 0.3000 0.1732 0.0000 ( 8097 PWs) bands (ev): -20.2435 -13.4964 -13.1049 -12.7224 -12.2060 -11.7077 -7.8222 -7.1152 -6.3225 1.7897 2.5600 3.2971 4.3386 k = 0.3333 0.1924 0.0000 ( 8081 PWs) bands (ev): -20.2097 -13.3889 -12.9887 -12.7826 -12.2125 -11.7132 -8.2579 -6.9239 -6.5327 2.1930 2.7992 3.7138 4.6650 k = 0.3000 0.2309 0.0000 ( 8089 PWs) bands (ev): -20.2111 -13.4412 -12.9684 -12.7709 -12.2179 -11.7057 -8.1649 -6.9469 -6.5671 2.1448 2.7614 3.6458 4.6109 k = 0.2667 0.2694 0.0000 ( 8079 PWs) bands (ev): -20.1998 -13.5072 -12.8859 -12.7664 -12.2337 -11.6886 -8.1057 -6.9253 -6.7462 2.1934 2.7678 3.6582 4.6192 k = 0.2333 0.3079 0.0000 ( 8091 PWs) bands (ev): -20.1773 -13.5508 -12.7831 -12.7745 -12.2520 -11.6646 -8.1107 -6.9991 -6.8633 2.3166 2.8158 3.7477 4.6878 k = 0.2000 0.3464 0.0000 ( 8070 PWs) bands (ev): -20.1463 -13.5576 -12.7993 -12.6813 -12.2644 -11.6373 -8.2416 -7.2140 -6.7691 2.4938 2.9001 3.9108 4.8149 k = 0.1667 0.3849 0.0000 ( 8085 PWs) bands (ev): -20.1104 -13.5238 -12.8398 -12.5914 -12.2662 -11.6120 -8.5298 -7.3110 -6.6544 2.7120 3.0123 4.1448 4.9980 k = 0.1333 0.4234 0.0000 ( 8078 PWs) bands (ev): -20.0736 -13.4521 -12.8894 -12.5190 -12.2590 -11.5960 -8.9006 -7.3214 -6.5328 2.9633 3.1401 4.4477 5.2338 k = 0.1000 0.4619 0.0000 ( 8073 PWs) bands (ev): -20.0399 -13.3515 -12.9391 -12.4663 -12.2470 -11.5966 -9.2630 -7.2984 -6.4185 3.2391 3.2680 4.8156 5.5146 k = 0.0667 0.5004 0.0000 ( 8073 PWs) bands (ev): -20.0128 -13.2398 -12.9806 -12.4337 -12.2351 -11.6158 -9.5567 -7.2698 -6.3250 3.3778 3.5230 5.2235 5.8194 k = 0.0333 0.5389 0.0000 ( 8086 PWs) bands (ev): -19.9952 -13.1468 -13.0078 -12.4189 -12.2265 -11.6431 -9.7447 -7.2485 -6.2638 3.4524 3.7712 5.3757 5.9106 k = 0.0000 0.5774 0.0000 ( 8110 PWs) bands (ev): -19.9892 -13.1094 -13.0172 -12.4156 -12.2234 -11.6565 -9.8090 -7.2408 -6.2425 3.4788 3.8820 5.2840 6.2059 k = 0.0000 0.5196 0.0000 ( 8086 PWs) bands (ev): -20.0005 -13.1770 -13.0030 -12.4558 -12.2218 -11.6557 -9.6659 -7.1699 -6.2958 3.3897 3.5937 5.3333 5.7523 k = 0.0000 0.4619 0.0000 ( 8066 PWs) bands (ev): -20.0339 -13.3367 -12.9605 -12.5706 -12.2168 -11.6569 -9.2758 -6.9695 -6.4504 3.0224 3.1593 4.6547 5.3766 k = 0.0000 0.4041 0.0000 ( 8087 PWs) bands (ev): -20.0873 -13.5135 -12.8904 -12.7410 -12.2092 -11.6627 -8.7181 -6.6907 -6.6703 2.3980 2.8538 3.9352 4.8115 k = 0.0000 0.3464 0.0000 ( 8097 PWs) bands (ev): -20.1563 -13.6580 -12.9402 -12.7946 -12.1995 -11.6722 -8.0641 -6.9943 -6.3100 1.7830 2.5230 3.2953 4.3151 k = 0.0000 0.2887 0.0000 ( 8095 PWs) bands (ev): -20.2342 -13.7518 -13.1434 -12.6768 -12.1888 -11.6841 -7.3671 -7.3343 -5.9257 1.1959 2.1989 2.7439 3.9019 k = 0.0000 0.2309 0.0000 ( 8095 PWs) bands (ev): -20.3129 -13.7964 -13.3308 -12.5437 -12.1781 -11.6971 -7.6819 -6.6704 -5.5516 0.6440 1.9051 2.2849 3.5704 k = 0.0000 0.1732 0.0000 ( 8105 PWs) bands (ev): -20.3837 -13.8047 -13.4885 -12.4068 -12.1684 -11.7103 -8.0064 -6.0172 -5.2179 0.1360 1.6597 1.9225 3.3157 k = 0.0000 0.1155 0.0000 ( 8107 PWs) bands (ev): -20.4396 -13.7936 -13.6068 -12.2833 -12.1608 -11.7220 -8.2751 -5.4617 -4.9499 -0.3033 1.4761 1.6606 3.1348 k = 0.0000 0.0577 0.0000 ( 8109 PWs) bands (ev): -20.4752 -13.7796 -13.6797 -12.1949 -12.1560 -11.7302 -8.4548 -5.0813 -4.7651 -0.6206 1.3628 1.5022 2.9589 k = 0.0000 0.0000 0.0000 ( 8171 PWs) bands (ev): -20.4874 -13.7738 -13.7040 -12.1615 -12.1554 -11.7330 -8.5184 -4.9496 -4.6918 -0.7402 1.3245 1.4492 2.8997 the Fermi energy is -3.7360 ev Writing output data file zno.save init_run : 3.55s CPU 4.26s WALL ( 1 calls) electrons : 144.23s CPU 146.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.53s WALL ( 1 calls) potinit : 0.66s CPU 0.74s WALL ( 1 calls) Called by electrons: c_bands : 144.22s CPU 146.47s WALL ( 1 calls) v_of_rho : 0.57s CPU 0.63s WALL ( 1 calls) newd : 1.28s CPU 1.66s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.39s WALL ( 62 calls) ccgdiagg : 130.77s CPU 132.64s WALL ( 117 calls) wfcrot : 13.12s CPU 13.29s WALL ( 117 calls) Called by sum_band: Called by *cgdiagg: h_psi : 110.70s CPU 112.44s WALL ( 11353 calls) s_psi : 13.46s CPU 13.51s WALL ( 22620 calls) cdiaghg : 0.01s CPU 0.02s WALL ( 117 calls) Called by h_psi: h_psi:pot : 105.30s CPU 106.83s WALL ( 11353 calls) h_psi:calbec : 10.78s CPU 10.94s WALL ( 11353 calls) vloc_psi : 86.92s CPU 88.16s WALL ( 11353 calls) add_vuspsi : 7.49s CPU 7.65s WALL ( 11353 calls) vhpsi : 4.46s CPU 4.73s WALL ( 11353 calls) h_1psi : 107.05s CPU 108.39s WALL ( 11236 calls) General routines calbec : 18.81s CPU 19.42s WALL ( 33973 calls) fft : 0.22s CPU 0.35s WALL ( 12 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 53.20s CPU 54.00s WALL ( 25514 calls) interpolate : 0.03s CPU 0.03s WALL ( 1 calls) davcio : 0.07s CPU 0.22s WALL ( 124 calls) Parallel routines fft_scatter : 13.02s CPU 13.39s WALL ( 25527 calls) Hubbard U routines vhpsi : 4.46s CPU 4.73s WALL ( 11353 calls) PWSCF : 2m28.84s CPU 2m32.16s WALL This run was terminated on: 9:32:52 1Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=