Example for vwr.As ----------------------------------------------- 1142, 0, 33, 5.0, 3, 2.00, 3.00, 0.00, 0 |nrr,icor,iatom,z,spd_loc, occ_s,occ_p,occ_d,iso 1 1 0 1 1 0 |<-iref_s,p,d,iTB_s,p,d; inform->| pg tm2 ca n;rc=2.1 2.1 2.1 ;nc,nv=6 3;n,l,od,ou=4 0 2.0 0.0:4 1 3.0 0.0:4 2 0.0 0.0: 0.94481406E-06 -.15731713E+01 -.27522894E+01 -.82861776E+01 0.35794610E+00 0.33903349E-06 0.10896261E-16 0.19015124E-05 -.15731713E+01 -.27522894E+01 -.82861776E+01 0.35794610E+00 0.68233149E-06 0.44134999E-16 ..... ..... 0.11744754E+03 -.42572197E-01 -.42572197E-01 -.42572197E-01 0.69174753E-53 0.31105179E-33 0.17119206E-02 0.11892485E+03 -.42043357E-01 -.42043357E-01 -.42043357E-01 0.15062110E-53 0.12135278E-33 0.16906547E-02 #r, vs(Hart.),vp,vd,phi_s/sqr(4pi),phi_p/sqr4pi,phi_d/sqr4pi --------------------------------------------------- Document for a general vwr.As -------------------------------------------------- nrr,icor,iatom,z,spd_loc,occ_s,occ_p,occ_d,iso | annotation1 iref_s,iref_p,iref_d, iTB_s, iTB_p, iTB_d | annotation2 r, v_s, v_p, v_d, w_s, w_p, w_d, [v_loc], [core], [v_(p+1/2)-v_(p-1/2), v_(d+1/2)-v(d-1/2)] ..... ..... r, v_s, v_p, v_d, w_s, w_p, w_d, [v_loc], [core], [v_(p+1/2)-v_(p-1/2), v_(d+1/2)-v(d-1/2)] # final annotation3 --------------------------------------------------- Explanation: (1) nrr: the number of lines (following the first two lines) (2) icor: core correction. icor=0, no core correction (the optional [core] does not exist), icore=1, with core correction ([core] exists). (3) iatom: the atomic number (znuc). In a PEtot calculation, this number must match the atomic number used in xatom.config file. (4) z: the pseudo core charge (i.e., znuc-zcore). (5) spd_loc: the angular momentum +1 for the local potential. I.e, spd_loc=1,2,3 for s,p,d (=llocal+1 of atomi.input). if spd_loc=0, use the [v_loc] column as the local potential. (6) occ_s,occ_p,occ_d: the occupation number for s,p,d wavefunction to generate the initial atomic charge for PEtot (same as the value in atom.input). (6) iso: spin information. iso=0, no spin coupling (from "n","s", calculation for non relativistic and LSDA in atom.input), the [v_(p+1/2)-v_(p-1/2),..] does not exist. iso=1, (from "r", relativistic calculation), the [v_(p+1/2)-v_(p-1/2),..] exists, can be used in Escan for spin-orbit coupling calculations. (7) iref_s,iref_p,iref_d: whether or not to evaluation the s,p,d KB projection. If iref_l=0, turns that operator off (i.e, when it is the local potential). These are not used in the current PEtot program!, ie, always set iref_l=1 (8) iTB_s,iTB_p,iTB_d: whether or not to use its atomic orbital for tight-binding wavefunction initialization. These numbers, and the TB initialization are not used in the current version of PEtot. iTB_l=0, not use this orbital, iTB_l=1, use this orbital. (9) r, v_s, v_p, v_d, w_s, w_p, w_d, [v_loc], [core], [v_(p+1/2)-v_(p-1/2), v_(d+1/2)-v(d-1/2)]: r: raduis, in the unit of Bohr. v_s,v_p,v_d: the s,p,d potentials, in the unit of Hartree. These three potentials are always there in the file, even if you only used nval=2: s,p, in atom.input. In that case, v_d just equals the v_local, and iref_d=0. Note that, in spin calculation, v_l=(v_l_up+v_l_down)/2. in relativistic calculation: v_l=(v_(l+1/2)+v_(l-1/2))/2. w_s,w_p,w_d: the s,p,d wavefunctions [actually psi(r)/sqrt(4pi)]. If w_d is not calculated in atom.input (i.e., nval=2: s,p), then w_d=1. [v_loc], the local potential which is different from v_s,v_p,v_d. Only exists when spd_loc=0. [core], the core charge density, only exist when icor=1 [v_(p+1/2)-v_(p-1/2), v_(d+1/2)-v(d-1/2)]: the potential difference for relavistic calculation. Can be used in Escan for spin-orbit coupling calculation. (10) annotation1: obvious. (11) annotation2: contains the information in atom.input, so we can regenerate it if we want. (12) annotation3: obvious.