Hi, Whenever I run a "restart" relaxation of ions, it always terminated after one bfgs iteration, and tells me,
The maximum number of steps has been reached. End of BFGS Geometry Optimization Begin final coordinates ... Even I set nstep = 1000 and electron_maxstep = 1000 So, I have to copy all coordinates into a new input to run it "from_scratch", then it will run normally, terminate after a lot of iterations. Anything wrong with my input file? A compilation error? Or it just means that the convergence has been reached? Regards, Xijun Wang The input file: ***************** &CONTROL calculation = 'relax', restart_mode = 'restart', prefix = 'trip', outdir = './' pseudo_dir = '/RQusagers/wangxiju/espresso/pseudo' etot_conv_thr = 1.0E-6 forc_conv_thr = 1.0D-5 tstress = .true. , tprnfor = .true. , nstep = 1000 , dt = 150 / &SYSTEM ibrav = 0, celldm(1) = 19.964957 nat = 64, ntyp = 2, ecutwfc = 25, ecutrho = 300 occupations = 'smearing', smearing = 'cold', degauss = 0.03D0 nspin = 2, tot_magnetization = 2 nbnd = 340 / &ELECTRONS diagonalization = 'cg', electron_maxstep = 1000, conv_thr = 1.D-6 mixing_mode = 'plain', mixing_beta = 0.1D0, mixing_ndim = 16 / &IONS ion_dynamics = 'bfgs', upscale = 100.D0 / CELL_PARAMETERS hexagonal 0.992781869 0.000000000 -0.001946740 0.000000000 0.588596312 0.000000000 -0.254396859 0.000000000 1.117512248 ATOMIC_SPECIES Zr 91.22400 Zr.pbe-nsp-van.UPF N 14.00674 N.pbe-van_bm.UPF ATOMIC_POSITIONS angstrom N 6.239044778 1.554381787 1.967061325 N 1.558801609 1.554381786 9.815800854 ...... -- Dept. of Chem and Biochem, Concordia University 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111018/41b31e43/attachment.htm