I think you have to change split_norm paramater in your fdf file. its value is between 0 and 1. it determine how localize is your second zeta
On Sun, Jun 29, 2014 at 2:28 PM, Salami <nadiasala...@gmail.com> wrote: > Dear Siesta users > > > > I want to relax the armchair MoS2(10), but after siesta running, I have > faced to this error. I have took Mo.psf from Siesta web page. Should I > build Mo.psf file? > > I would be really thankful for your comments and helps. > > Thanks in advance, > > Kind Regards. > > Nadia Salami > > > > > > > > atom: Called for Mo (Z = 42) > > > > read_vps: Pseudopotential generation method: > > read_vps: ATM3 Troullier-Martins > > Total valence charge: 6.00000 > > > > read_vps: Pseudopotential includes a core correction: > > read_vps: Pseudo-core for xc-correction > > > > xc_check: Exchange-correlation functional: > > xc_check: GGA Perdew, Burke & Ernzerhof 1996 > > V l=0 = -2*Zval/r beyond r= 3.3612 > > V l=1 = -2*Zval/r beyond r= 3.3612 > > V l=2 = -2*Zval/r beyond r= 3.3612 > > V l=3 = -2*Zval/r beyond r= 3.3612 > > All V_l potentials equal beyond r= 2.8216 > > This should be close to max(r_c) in ps generation > > All pots = -2*Zval/r beyond r= 3.3612 > > > > VLOCAL1: 99.0% of the norm of Vloc inside 5.452 Ry > > VLOCAL1: 99.9% of the norm of Vloc inside 12.426 Ry > > atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.36125 > > atom: Maximum radius for r*vlocal+2*Zval: 2.96629 > > GHOST: No ghost state for L = 0 > > GHOST: No ghost state for L = 1 > > GHOST: No ghost state for L = 2 > > GHOST: No ghost state for L = 3 > > > > KBgen: Kleinman-Bylander projectors: > > l= 0 rc= 3.761488 el= -0.278904 Ekb= 2.810542 kbcos= 0.286707 > > l= 1 rc= 3.856712 el= -0.075735 Ekb= 1.630125 kbcos= 0.263456 > > l= 2 rc= 3.403530 el= -0.293317 Ekb= -4.604863 kbcos= -0.604078 > > l= 3 rc= 4.004087 el= 0.003037 Ekb= -2.640656 kbcos= -0.020140 > > > > KBgen: Total number of Kleinman-Bylander projectors: 16 > > atom: > ------------------------------------------------------------------------- > > > > atom: SANKEY-TYPE ORBITALS: > > atom: Selected multiple-zeta basis: split > > > > SPLIT: Orbitals with angular momentum L= 0 > > > > SPLIT: Basis orbitals for state 5s > > > > SPLIT: PAO cut-off radius determined from an > > SPLIT: energy shift= 0.020000 Ry > > p > > > > izeta = 1 > > lambda = 1.000000 > > rc = 7.295971 > > energy = -0.258275 > > kinetic = 0.254463 > > potential(screened) = -0.512738 > > potential(ionic) = -3.626001 > > WARNING: Minimum split_norm parameter: 0.15392. Will not be able to > generate orbital with split_norm = 0.15000 > > See manual for new split options > > ERROR STOP from Node: 0 > > > > > ===================================================================================== > > = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES > > = EXIT CODE: 256 > > = CLEANING UP REMAINING PROCESSES > > = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES >
