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xirainbow木虫 (正式写手)
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【分享】Detail of UNIFIED PSEUDOPOTENTIAL FORMAT
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以下内容来自我的博客：http://blog.sina.com.cn/s/blog_5f15ead20100eeqc.html All quantities are in atomic Rydberg units: e^2=2, m=1/2, hbar=1. Lengths are in Bohr (0.529177 A), energies in Ry (13.6058 eV) Potentials are multiplied by e so they have the units of energy. PP_INFO Any info that may be useful to reconstruct the PP, such as: "nl, pn, l, occ, Rcut, Rcut US, E pseu" els(1), nns(1), lchi(1), oc(1), rcut(1), rcutus(1), epseu(1) ... els(n), nns(n), lchi(n), oc(n), rcut(n), rcutus(n), epseu(n) rcloc "Local Potential cutoff radius" rel rel=0 if calculation is non relativistic rel=1 if calculation is scalar relativistic rel=2 if calculation is full relativistic n ：the number of states used in the generation of the PP els(i) ：label for i-th pseudo-state (4s, 4p, etc) nns(i) ：principal quantum number lchi(i) ：angular momentum (l, not l+1) oc(i) ：occupancy (non-integer values allowed) rcut(i) ：matching radius (norm-conserving, NC) rcutus(i) ：matching radius (ultra-soft, US) epseu(i) ：energy of the pseudo-orbital PP_HEADER n "Version Number" psd "Element" US|NC|PAW "Ultrasoft|Norm conserving|Projector-augmented" nlcc "Nonlinear Core Correction" dft "Exch-Corr" zp "Z valence" etotps "Total Energy" ecutwfc, ecutrho "Suggested Cutoff for wfc and rho" lmax "Max angular momentum component" mesh "Number of points in mesh" natwfc, nbeta "Number of wavefunctions, projectors" "Wavefunctions nl l occ" els(1) lchi(1) oc(1) ... els(natwfc) lchi(natwfc) oc(natwfc) n ：version number of the UPF file. This document refers to version 0. psd ：element symbol US|NC|PAW ：Specifies if file contains a Vanderbilt Ultrasoft pseudopotential, a Norm Conserving pseudopotential or a Projector-Augmented dataset. nlcc ：if .true. than non-linear core correction is included dft (character(len=20)) ：four space-separated strings identifying the exchange-correlation functional: exch correlations exch-grad.corr. correlations-grad.corr. zp ：valence charge etotps ：total pseudo-valence energy of the pseudopotential, should be equal to total valence for PAW ecutwfc, ecutrho ：suggested cutoff for wavefunctions and charge density, set to 0 if no cutoff is suggested. lmax ：max angular momentum component of atomic charge density mesh ：number of point in radial mesh natwfc ：is the number of atomic (pseudo-)orbitals in section PP_PSWFC and may not coincide with the number of atomic states used in the generation of the PP (n in PP_INFO) nbeta ：number of Kleinman-Bylander projectors (beta functions) included in the pseudopotential The last lines are the list of atomic pseudo-orbitals included in field PP_PSWFC (not necessarily the same used in the construction of the PP) els(i)：label for the i-th atomic orbital (4s, 4p, etc) lchi(i) ：angular momentum of the i-th atomic orbital (l, not l+1) oc(i) ：occupancy of the i-th atomic orbital (non-integer values allowed) PP_MESH r(1) r(2) ... r(mesh) rab(1) rab(2) ... rab(mesh) r (mesh) ：radial mesh points (a.u.) rab(mesh) ： ； This is the factor required for discrete integration: PP_NLCC rho_atc(1) rho_atc(2) ... rho_atc(mesh) rho_atc(mesh) : core charge for nonlinear core correction (true charge, not ) . PP_LOCAL vloc(1) vloc(2) ... vloc(mesh) vloc(mesh) : local potential (Ry a.u.) sampled on the radial grid PP_NONLOCAL 1 lll(1) "Beta L" kkbeta(1) beta(1,1) beta(2,1) ... beta(kkbeta(1),1) ... nbeta lll(nbeta) "Beta L" kkbeta(nbeta) beta(1,nbeta) beta(2,nbeta) ... beta(kkbeta(nbeta),nbeta) nd, "Number of nonzero Dij" do nb=1,nbeta do mb=nb,nbeta if (abs (dion (nb, mb) ) > 0) then nb mb dion(nb,mb) "Q_int" end if end do end do nqf "nqf" rinner(0) rinner(1) ... rinner(2*lmax) do nb=1,nbeta do mb=nb,nbeta nb mb lll(mb) "i j (l)" qqq(nb,mb) "Q_int" qfunc(1, nb,mb) qfunc(2, nb,mb) ... qfunc(mesh, nb,mb) do l=0,2*lmax do i=1,nqf qfcoef(i,l,nb,mb) end do end do end do end do lll(i) : angular momentum of projector i kkbeta(i) : number of mesh points for projector i (must be .le.mesh ) beta(i) : projector |\beta_i> (Ry a.u.) multiplied by r dion(i,j) : the D_ij factors (Ry^{-1}) of the nonlocal PP: V_NL = \sum_{i,j} D_{i,j} |\beta_i><\beta_j| nqf : number of expansion coefficients for q_{ij}(may be zero) rinner(i) : for r < rinner(i) Q functions are pseudized (not read if nqf=0) qqq(i,j) : Q_{ij} = \int q_{ij}(r) d^3r (TO BE VERIFIED) qfunc : r^2 q_{ij}(r) for r > rinner(i) qfcoef : expansion coefficients of r^2 q_{ij}(r) for r < rinner(i) (not read if nqf=0) PP_PSWFC els(1) lchi(1) oc(1) "Wavefunction" chi(1,1) chi(2,1) ... chi(mesh,1) .......... els(natwfc) lchi(natwfc) oc(natwfc) "Wavefunction" chi(1,natwfc) chi(2,natwfc) ... chi(mesh,natwfc) chi(mesh,i) : i-th radial atomic (pseudo-)orbital (radial part of the KS equation, multiplied by r) els(natwf), lchi(natwf), oc(natwf) : as in PP_HEADER PP_RHOATOM rho_at(1) rho_at(2) ... rho_at(mesh) rho_at(mesh) : radial atomic (pseudo-)charge, This is times the true charge |
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