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For Lu, standard SIESTA heuristics set lmxkb to 4 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. Warning: For Lu lmxkb would have been set to 4 Setting it to maximum value of 3 (f projector) VLOCAL1: 99.0% of the norm of Vloc inside 2.707 Ry VLOCAL1: 99.9% of the norm of Vloc inside 6.170 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.82984 atom: Maximum radius for r*vlocal+2*Zval: 4.31593 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 KBproj: WARNING: Rc( 1)= 4.5943 KBproj: WARNING: Cut of radius for the KB projector too big KBproj: WARNING: Increasing the tolerance parameter eps KBproj: WARNING: might be a good idea GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 ¶¼ÊÇÕë¶ÔLuÔ× ÇëÎÊÕâÊÇʲôÒâË¼ÄØ£¿ Ó¦¸ÃÈçºÎÏû³ý¸ÃwarningÄØ ÇóÖ¸µ¼£¡Ð»Ð» |
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