Program PWSCF v.6.1 (svn rev. 13365) starts on 1Mar2017 at 9: 2: 4 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.scf.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 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 649 199 255493 64881 10745 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 convergence threshold = 1.0E-06 mixing beta = 0.2000 number of iterations used = 8 plain mixing 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 2 Sym. Ops. (no inversion) 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= 164 gaussian smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. 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 > 415.39MB Initial potential from superposition of free atoms Check: negative starting charge= -0.000827 starting charge 17.99985, renormalised to 18.00000 negative rho (up, down): 8.274E-04 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)] = 10.00000 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 atom 2 Tr[ns(na)] = 4.00000 eigenvalues: 0.667 0.667 0.667 eigenvectors: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 occupations: 0.667 0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.667 N of occupied +U levels = 14.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 10 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 28.7 secs per-process dynamical memory: 565.2 Mb Self-consistent Calculation iteration # 1 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.8 --- 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)] = 9.99852 eigenvalues: 0.997 0.999 1.000 1.001 1.002 eigenvectors: 0.802 0.000 0.198 0.000 0.000 0.000 0.000 0.000 0.249 0.751 0.000 0.000 0.000 0.751 0.249 0.050 0.749 0.201 0.000 0.000 0.148 0.251 0.601 0.000 0.000 occupations: 0.998 0.000 0.000 -0.001 -0.001 0.000 1.002 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)] = 5.96952 eigenvalues: 0.989 0.991 1.005 eigenvectors: 0.000 0.000 1.000 0.250 0.750 0.000 0.750 0.250 0.000 occupations: 1.005 0.000 0.000 0.000 0.991 0.001 0.000 0.001 0.989 N of occupied +U levels = 15.968038 --- exit write_ns --- negative rho (up, down): 8.541E-04 0.000E+00 total cpu time spent up to now is 148.2 secs total energy = -158.61693030 Ry Harris-Foulkes estimate = -158.62662536 Ry estimated scf accuracy < 0.58017527 Ry iteration # 2 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 3.22E-03, avg # of iterations = 3.0 negative rho (up, down): 1.127E-03 0.000E+00 total cpu time spent up to now is 236.0 secs total energy = -158.55006030 Ry Harris-Foulkes estimate = -158.65082988 Ry estimated scf accuracy < 0.18475395 Ry iteration # 3 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 1.03E-03, avg # of iterations = 3.5 negative rho (up, down): 1.045E-03 0.000E+00 total cpu time spent up to now is 348.6 secs total energy = -158.60116809 Ry Harris-Foulkes estimate = -158.61261939 Ry estimated scf accuracy < 0.03828760 Ry iteration # 4 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 2.13E-04, avg # of iterations = 3.8 negative rho (up, down): 1.484E-03 0.000E+00 total cpu time spent up to now is 465.6 secs total energy = -158.60780207 Ry Harris-Foulkes estimate = -158.60881194 Ry estimated scf accuracy < 0.00838706 Ry iteration # 5 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 4.66E-05, avg # of iterations = 4.1 negative rho (up, down): 1.687E-03 0.000E+00 total cpu time spent up to now is 576.2 secs total energy = -158.60637131 Ry Harris-Foulkes estimate = -158.60914678 Ry estimated scf accuracy < 0.00407530 Ry iteration # 6 ecut= 64.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.26E-05, avg # of iterations = 4.4 negative rho (up, down): 1.613E-03 0.000E+00 total cpu time spent up to now is 709.3 secs total energy = -158.60769528 Ry Harris-Foulkes estimate = -158.60901768 Ry estimated scf accuracy < 0.00319948 Ry iteration # 7 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 1.78E-05, avg # of iterations = 3.5 negative rho (up, down): 1.584E-03 0.000E+00 total cpu time spent up to now is 813.9 secs total energy = -158.60812785 Ry Harris-Foulkes estimate = -158.60814691 Ry estimated scf accuracy < 0.00007930 Ry iteration # 8 ecut= 64.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.41E-07, avg # of iterations = 4.6 negative rho (up, down): 1.558E-03 0.000E+00 total cpu time spent up to now is 935.3 secs total energy = -158.60821091 Ry Harris-Foulkes estimate = -158.60819798 Ry estimated scf accuracy < 0.00001785 Ry iteration # 9 ecut= 64.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.92E-08, avg # of iterations = 4.0 negative rho (up, down): 1.556E-03 0.000E+00 total cpu time spent up to now is 1045.3 secs total energy = -158.60820092 Ry Harris-Foulkes estimate = -158.60822031 Ry estimated scf accuracy < 0.00004936 Ry iteration # 10 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 9.92E-08, avg # of iterations = 3.8 negative rho (up, down): 1.558E-03 0.000E+00 total cpu time spent up to now is 1146.8 secs total energy = -158.60821836 Ry Harris-Foulkes estimate = -158.60821472 Ry estimated scf accuracy < 0.00000208 Ry iteration # 11 ecut= 64.00 Ry beta=0.20 CG style diagonalization ethr = 1.15E-08, avg # of iterations = 3.6 negative rho (up, down): 1.641E-03 0.000E+00 total cpu time spent up to now is 1242.8 secs End of self-consistent calculation --- 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 --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is -3.3134 ev ! total energy = -158.60822716 Ry Harris-Foulkes estimate = -158.60821906 Ry estimated scf accuracy < 0.00000011 Ry The total energy is the sum of the following terms: one-electron contribution = -615.20613467 Ry hartree contribution = 319.18184089 Ry xc contribution = -25.75420557 Ry ewald contribution = 163.12149377 Ry Hubbard energy = 0.04877841 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.03629126 0.02107284 0.00000000 atom 2 type 2 force = -0.03629126 -0.02107284 0.00000000 Total force = 0.059348 Total SCF correction = 0.000180 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 20.54 0.00016114 -0.00008299 0.00000000 23.70 -12.21 0.00 -0.00008299 0.00025739 0.00000000 -12.21 37.86 0.00 0.00000000 0.00000000 0.00000041 0.00 0.00 0.06 Writing output data file zno.save init_run : 26.62s CPU 28.43s WALL ( 1 calls) electrons : 1177.08s CPU 1214.69s WALL ( 1 calls) forces : 16.13s CPU 16.74s WALL ( 1 calls) stress : 137.06s CPU 139.13s WALL ( 1 calls) Called by init_run: wfcinit : 23.24s CPU 24.17s WALL ( 1 calls) potinit : 0.86s CPU 0.99s WALL ( 1 calls) Called by electrons: c_bands : 982.68s CPU 999.21s WALL ( 11 calls) sum_band : 172.58s CPU 185.82s WALL ( 11 calls) v_of_rho : 7.07s CPU 7.42s WALL ( 12 calls) newd : 14.90s CPU 21.53s WALL ( 12 calls) mix_rho : 1.05s CPU 1.47s WALL ( 11 calls) Called by c_bands: init_us_2 : 37.09s CPU 37.71s WALL ( 5904 calls) ccgdiagg : 780.11s CPU 793.46s WALL ( 1804 calls) wfcrot : 204.68s CPU 208.29s WALL ( 1804 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.07s WALL ( 1804 calls) addusdens : 26.07s CPU 33.25s WALL ( 11 calls) Called by *cgdiagg: h_psi : 791.28s CPU 804.14s WALL ( 70281 calls) s_psi : 83.62s CPU 85.61s WALL ( 140562 calls) cdiaghg : 0.20s CPU 0.54s WALL ( 1804 calls) Called by h_psi: h_psi:pot : 753.05s CPU 765.07s WALL ( 70281 calls) h_psi:calbec : 69.55s CPU 70.48s WALL ( 70281 calls) vloc_psi : 634.44s CPU 644.65s WALL ( 70281 calls) add_vuspsi : 48.47s CPU 49.33s WALL ( 70281 calls) vhpsi : 31.82s CPU 32.08s WALL ( 70281 calls) h_1psi : 650.66s CPU 661.12s WALL ( 68477 calls) General routines calbec : 161.76s CPU 163.99s WALL ( 230195 calls) fft : 3.86s CPU 4.25s WALL ( 196 calls) ffts : 0.08s CPU 0.10s WALL ( 23 calls) fftw : 451.12s CPU 459.51s WALL ( 207310 calls) interpolate : 0.73s CPU 0.77s WALL ( 23 calls) davcio : 0.12s CPU 6.47s WALL ( 164 calls) Parallel routines fft_scatter : 121.20s CPU 124.32s WALL ( 207529 calls) Hubbard U routines new_ns : 4.41s CPU 4.44s WALL ( 11 calls) vhpsi : 31.82s CPU 32.08s WALL ( 70281 calls) force_hub : 10.10s CPU 10.15s WALL ( 1 calls) stres_hub : 112.64s CPU 113.23s WALL ( 1 calls) PWSCF : 22m39.17s CPU 23m33.03s WALL This run was terminated on: 9:25:37 1Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=