Dear Sir When i run Siesta-3.1 for ZrC compound i am getting the following problem.
VLOCAL1: 99.0% of the norm of Vloc inside 4.475 Ry VLOCAL1: 99.9% of the norm of Vloc inside 10.198 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.71027 atom: Maximum radius for r*vlocal+2*Zval: 3.23362 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= 3.399411 el= -0.327847 Ekb= 2.269911 kbcos= 0.304958 l= 1 rc= 3.442172 el= -0.116777 Ekb= 1.751692 kbcos= 0.229427 l= 2 rc= 3.274292 el= -0.264926 Ekb= -3.766012 kbcos= -0.580786 l= 3 rc= 3.485470 el= 0.003045 Ekb= -2.171103 kbcos= -0.035619 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 izeta = 1 lambda = 1.000000 rc = 7.287146 energy = -0.308606 kinetic = 0.253640 potential(screened) = -0.562246 potential(ionic) = -2.291918 WARNING: Minimum split_norm parameter: 0.15389. Will not be able to generate orbital with split_norm = 0.15000 See manual for new split options See manual for new split options ERROR STOP from Node: 0 ERROR STOP from Node: 0 Kindly help me in resolving the problem. Thanks Mamta
