Program PWSCF v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 3:19: 0 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 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 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 Reading input from /root/espresso/PW/fe2_2_2_p1.in file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 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 385 152 43 16569 4169 617 Max 386 153 44 16573 4195 619 Sum 4621 1829 523 198837 50165 7419 bravais-lattice index = 3 lattice parameter (alat) = 10.8334 a.u. unit-cell volume = 635.7216 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 128.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 10.833422 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.500000 0.500000 ) a(2) = ( -0.500000 0.500000 0.500000 ) a(3) = ( -0.500000 -0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 1.000000 ) b(2) = ( -1.000000 1.000000 0.000000 ) b(3) = ( 0.000000 -1.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /root/espresso/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Starting magnetic structure atomic species magnetization Fe 0.600 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Fe tau( 2) = ( 1.4332000 1.4332000 1.4332000 ) 3 Fe tau( 3) = ( 2.8664000 0.0000000 0.0000000 ) 4 Fe tau( 4) = ( 4.2996000 1.4332000 1.4332000 ) 5 Fe tau( 5) = ( 0.0000000 2.8664000 0.0000000 ) 6 Fe tau( 6) = ( 1.4332000 4.2996000 1.4332000 ) 7 Fe tau( 7) = ( 2.8664000 2.8664000 0.0000000 ) 8 Fe tau( 8) = ( 4.2996000 4.2996000 1.4332000 ) 9 Fe tau( 9) = ( 0.0000000 0.0000000 2.8664000 ) 10 Fe tau( 10) = ( 1.4332000 1.4332000 4.2996000 ) 11 Fe tau( 11) = ( 2.8664000 0.0000000 2.8664000 ) 12 Fe tau( 12) = ( 4.2996000 1.4332000 4.2996000 ) 13 Fe tau( 13) = ( 0.0000000 2.8664000 2.8664000 ) 14 Fe tau( 14) = ( 1.4332000 4.2996000 4.2996000 ) 15 Fe tau( 15) = ( 2.8664000 2.8664000 2.8664000 ) 16 Fe tau( 16) = ( 4.2996000 4.2996000 4.2996000 ) number of k points= 4 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.5000000), wk = 0.7500000 k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 0.0000000 0.5000000), wk = 0.7500000 k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 Dense grid: 198837 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 50165 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 528, 160) NL pseudopotentials 2.32 Mb ( 528, 288) Each V/rho on FFT grid 1.37 Mb ( 44800, 2) Each G-vector array 0.13 Mb ( 16570) G-vector shells 0.01 Mb ( 933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.31 Mb ( 528, 1280) Each subspace H/S matrix 25.00 Mb (1280,1280) Each matrix 0.70 Mb ( 288, 160) Arrays for rho mixing 5.47 Mb ( 44800, 8) writing wfc files to a dedicated directory Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.99242, renormalised to 128.00000 Starting wfc are 96 randomized atomic wfcs %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (176): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...