Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 16:14: 5 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 HOST : @host@ ARCH : x86_64 CC : cc CPP : cpp F90 : mpif90 F77 : gfortran DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a FFT LIBS : MASS LIBS : Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input 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: ./MgB2.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 379 379 151 6657 6657 1631 bravais-lattice index = 4 lattice parameter (alat) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069 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 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.142069 ) 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 0.875604 ) PseudoPot. # 1 for Mg read from file: ./Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ./B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) B 3.00 10.81100 B ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 ) 3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 ) number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0740741 k( 3) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0740741 k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0740741 k( 5) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0740741 k( 6) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0740741 k( 7) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0740741 k( 8) = ( 0.0000000 0.7698004 0.2918678), wk = 0.0740741 k( 9) = ( 0.0000000 0.7698004 0.5837357), wk = 0.0740741 k( 10) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0740741 k( 11) = ( 0.3333333 0.1924501 0.2918678), wk = 0.0740741 k( 12) = ( 0.3333333 0.1924501 0.5837357), wk = 0.0740741 k( 13) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0740741 k( 15) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0740741 k( 16) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.9622504 0.2918678), wk = 0.0740741 k( 18) = ( 0.3333333 0.9622504 0.5837357), wk = 0.0740741 k( 19) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0740741 k( 20) = ( 0.6666667 0.3849002 0.2918678), wk = 0.0740741 k( 21) = ( 0.6666667 0.3849002 0.5837357), wk = 0.0740741 k( 22) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0740741 k( 23) = ( 0.6666667 0.7698004 0.2918678), wk = 0.0740741 k( 24) = ( 0.6666667 0.7698004 0.5837357), wk = 0.0740741 k( 25) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0740741 k( 26) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0740741 k( 27) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0740741 Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 843, 8) NL pseudopotentials 0.08 Mb ( 843, 6) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6657) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 843, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 6, 8) The potential is recalculated from file : ./MgB2.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 24.7 total cpu time spent up to now is 7.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev): -4.8621 4.5223 7.9192 7.9192 9.1774 13.7912 13.7912 15.6719 k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev): -4.0086 0.9521 8.1783 8.1783 14.1537 14.1537 14.9459 15.5160 k = 0.0000 0.0000 0.5837 ( 842 PWs) bands (ev): -4.0086 0.9521 8.1783 8.1783 14.1537 14.1537 14.9459 15.5160 k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev): -2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060 k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.0000 0.3849 0.5837 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.0000 0.7698 0.0000 ( 838 PWs) bands (ev): -2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060 k = 0.0000 0.7698 0.2919 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.0000 0.7698 0.5837 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.3333 0.1925 0.0000 ( 838 PWs) bands (ev): -2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060 k = 0.3333 0.1925 0.2919 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.3333 0.1925 0.5837 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev): 0.3111 0.3111 1.6240 9.4092 9.4092 13.6712 13.6712 16.1304 k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev): 0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936 k = 0.3333 0.5774 0.5837 ( 843 PWs) bands (ev): 0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936 k = 0.3333 0.9623 0.0000 ( 838 PWs) bands (ev): -2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060 k = 0.3333 0.9623 0.2919 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.3333 0.9623 0.5837 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.6667 0.3849 0.0000 ( 838 PWs) bands (ev): -2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060 k = 0.6667 0.3849 0.2919 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.6667 0.3849 0.5837 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.6667 0.7698 0.0000 ( 838 PWs) bands (ev): -2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060 k = 0.6667 0.7698 0.2919 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.6667 0.7698 0.5837 ( 835 PWs) bands (ev): -2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926 k = 0.6667 1.1547 0.0000 ( 840 PWs) bands (ev): 0.3111 0.3111 1.6240 9.4092 9.4092 13.6712 13.6712 16.1304 k = 0.6667 1.1547 0.2919 ( 843 PWs) bands (ev): 0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936 k = 0.6667 1.1547 0.5837 ( 843 PWs) bands (ev): 0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936 the Fermi energy is 8.1754 ev Writing output data file MgB2.save init_run : 0.21s CPU 0.15s WALL ( 1 calls) electrons : 14.56s CPU 7.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.56s CPU 7.33s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 27 calls) cegterg : 13.21s CPU 6.65s WALL ( 45 calls) Called by sum_band: Called by *egterg: h_psi : 12.86s CPU 6.48s WALL ( 738 calls) g_psi : 0.14s CPU 0.07s WALL ( 666 calls) cdiaghg : 0.26s CPU 0.13s WALL ( 693 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.04s WALL ( 738 calls) General routines calbec : 0.10s CPU 0.04s WALL ( 738 calls) fft : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 11.82s CPU 5.93s WALL ( 6942 calls) davcio : 0.00s CPU 0.00s WALL ( 27 calls) Parallel routines fft_scatter : 0.36s CPU 0.21s WALL ( 6946 calls) PWSCF : 15.00s CPU 7.61s WALL This run was terminated on: 16:14:13 21Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=