Hello,
I suppose you should use a relativistic calculation for Mo(i.e. "pbr" instead of "pb"). With best regards, Tomo From: [email protected] [mailto:[email protected]] On Behalf Of Jackie Wan Sent: Tuesday, March 27, 2012 3:36 PM To: [email protected] Subject: [SIESTA-L] The Mo pseudopotential Dear All, Thank you very much for time to read this email. And thanks in advance for your help. Could you please help me to recheck this pseudopotential and related issue. In one paper (Nanotechnology 21, 0952205, 2010, http://iopscience.iop.org/0957-4484/21/9/095205, see also: http://arxiv.org/pdf/1002.1680), the pseudopotential of Mo is generated with 4d5 5s1 5p0 with cutoff radii of 1.67, 2.30 and 2.46 au. They also included nonlinear core corrections with a radius of 1.2 au. When the same parameter is used to generate the pseudopotential, the SIESTA complained it as it has the Ghost state for L=0. (See followed, part of output file attached.) Could you please guide me if anything wrong with me? Attached are the related files. (the parameter file to generate the psf using ATOM, the used psf file, and the input file of SIESTA code to run) Here is the part of output file : ---------------------------------------------------------------------------- ------------------------------- atom: Called for Mo (Z = 42) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins read_vps: Valence configuration (pseudopotential and basis set generation): 5s( 1.00) rc: 2.28 5p( 0.00) rc: 2.46 4d( 5.00) rc: 1.67 4f( 0.00) rc: 2.49 Total valence charge: 6.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction comcore: Pseudo-core radius Rcore= 4.710612 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 3.6230 V l=1 = -2*Zval/r beyond r= 3.6230 V l=2 = -2*Zval/r beyond r= 3.6230 V l=3 = -2*Zval/r beyond r= 3.6230 All V_l potentials equal beyond r= 2.4591 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 3.6230 Using large-core scheme for Vlocal atom: Estimated core radius 3.62304 atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.95435 atom: Maximum radius for r*vlocal+2*Zval: 3.66862 GHOST: WARNING: 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: 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 ---------------------------------------------------------------------------- ---------------------------------------- Any comment are welcome. Best regards, Jackie
