Hi siesta user,
I recently use siesta to calculate a material containing In atoms. I download the In.psf (PBE) from the siesta web page and find it has ghost state. I can not solve this problem by myself. Can someone share the In.pdf with me? atom: Called for In (Z = 49) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 3.00000 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= 4.2447 V l=1 = -2*Zval/r beyond r= 4.2447 V l=2 = -2*Zval/r beyond r= 4.2447 V l=3 = -2*Zval/r beyond r= 4.2447 All V_l potentials equal beyond r= 2.8099 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 4.2447 Using large-core scheme for Vlocal atom: Estimated core radius 4.24469 atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.63283 atom: Maximum radius for r*vlocal+2*Zval: 4.29808 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: WARNING: Ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: WARNING: Ghost states have been detected KBgen: WARNING: Some parameter should be changed in the KBgen: WARNING: pseudopotential generation procedure. Stopping Program from Node: 0 Application 14302540 exit codes: 134 -- Dr. Wei Hu Postdoc Computational Research Division Lawrence Berkeley National Laboratory Berkeley, CA 94720, USA Mobile: +1-510-541-6034 E-mail: [email protected] Ph.D Department of Chemical Physics Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of China Hefei, Anhui 230026, China Phone: +86-551-63606428 Mobile: +86-159 0560 4040 E-mail: [email protected] ResearchGate: https://www.researchgate.net/profile/Wei_Hu20?ev=hdr_xprf Google Scholar Citations: http://scholar.google.com/citations?user=t8Ncyb4AAAAJ
