Hi Mohnish,
Thank you very much for your reply. After I check my input to: &control prefix='Zr', pseudo_dir = '/home/zhang/Software/espresso_PP/', outdir='/share/scratch/tmpZr/eCut30SM0.01/', / &system ibrav= 1, celldm(1) =50, nat= 1, ntyp= 1, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01, ecutwfc =30, nspin=2, starting_magnetization(1)=0.0 / &electrons / ATOMIC_SPECIES Zr 91.224 Zr.pbe-mt_fhi.UPF ATOMIC_POSITIONS Zr 0.000000000000 0.000000000000 0.000000000000 K_POINTS automatic 18 18 18 0 0 0 The program just hung there. The following is the last part of output: Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 539 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Starting magnetic structure atomic species magnetization Zr 0.000 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Zr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 440 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 2774807 G-vectors FFT dimensions: ( 180, 180, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.94 Mb ( 86754, 6) NL pseudopotentials 17.21 Mb ( 86754, 13) Each V/rho on FFT grid 44.49 Mb ( 1458000, 2) Each G-vector array 5.29 Mb ( 693702) G-vector shells 0.05 Mb ( 6335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 31.77 Mb ( 86754, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 6) Arrays for rho mixing 177.98 Mb ( 1458000, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000223 Check: negative starting charge=(component2): -0.000223 starting charge 3.99791, renormalised to 4.00000 negative rho (up, down): 2.231E-04 2.231E-04 Starting wfc are 16 randomized atomic wfcs Could you please tell me if there is any mistake in my input file? BTW, I can't get your reply from my email address. Is it possible to get the copy of reply when anyone replies to the forum? Best, Dongsheng ** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130604/303d20d4/attachment.html