*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: ld1.x / / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ Input data cards for ld1.x program: Always present: 1 namelist &input 1.1 optional cards for all-electron calculations Needed for PP generation: 2 namelist &inputp 2.1 additional cards for PP generation Needed for pseudo-potential (PP) test. optional for PP generation: 3 namelist &test 3.1 optional cards for PP test ======================================================================== NAMELIST: &INPUT THIS NAMELIST IS ALWAYS NEEDED ! +-------------------------------------------------------------------- Variable: title Type: CHARACTER Description: A string describing the job. Status: OPTIONAL +-------------------------------------------------------------------- ///--- EITHER: +-------------------------------------------------------------------- Variable: zed Type: REAL See: atom Description: The nuclear charge (1 < zed < 100). IMPORTANT: Specify either "zed" OR "atom", not both! +-------------------------------------------------------------------- OR: +-------------------------------------------------------------------- Variable: atom Type: CHARACTER See: zed Description: Atomic symbol: atom='H', 'He', 'Be', etc. IMPORTANT: Specify either "atom" OR "zed", not both! +-------------------------------------------------------------------- \\\--- ///--- RADIAL GRID PARAMETERS: +-------------------------------------------------------------------- Variable: xmin Type: REAL See: dx Default: -7.0 if "iswitch">1 or "rel"=0, -8.0 otherwise Description: Radial grid parameter. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dx Type: REAL Description: Radial grid parameter. The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u. Default: 0.0125 if "iswitch">1, 0.008 otherwise +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rmax Type: REAL Description: Outermost grid point. Default: 100.0 a.u. +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: beta Type: REAL Description: parameter for potential mixing Default: 0.2 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tr2 Type: REAL Description: convergence threshold for scf Default: 1e-14 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iswitch Type: INTEGER Description: 1 all-electron calculation 2 PP test calculation 3 PP generation 4 LDA-1/2 correction, needs a previously generated PP file Default: 1 +-------------------------------------------------------------------- ///--- PARAMETERS FOR LOGARITHMIC DERIVATIVES: +-------------------------------------------------------------------- Variable: nld Type: INTEGER Description: the number of logarithmic derivatives to be calculated +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rlderiv Type: REAL Description: radius (a.u.) at which logarithmic derivatives are calculated +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: eminld, emaxld Type: REAL Description: Energy range (min, max energy, in Ry) at which logarithmic derivatives are calculated. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: deld Type: REAL Description: Delta e (Ry) of energy for logarithmic derivatives. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rpwe Type: REAL Description: radius (a.u.) at which partial wave expansions are calculated Default: rlderiv +-------------------------------------------------------------------- If the above parameters are not specified, logarithmic derivatives and partial wave expansions are not calculated. \\\--- +-------------------------------------------------------------------- Variable: rel Type: INTEGER Description: 0 ... non relativistic calculation 1 ... scalar relativistic calculation 2 ... full relativistic calculation with spin-orbit Default: 0 for Z <= 18; 1 for Z > 18 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsmall Type: LOGICAL Default: .false. Description: if .true. writes on files the small component +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_out_wfc Type: INTEGER Default: 7 Description: Maximum number of atomic wavefunctions written in the output file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: noscf Type: LOGICAL Default: .false. Description: if .true. the charge is not computed. The occupations are not used and the eigenvalues and eigenfunctions are those of a hydrogen-like atom. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsd Type: INTEGER Description: 0 ... non spin polarized calculation 1 ... spin-polarized calculation BEWARE: not allowed if iswitch=3 (PP generation) or with full relativistic calculation Default: 0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dft Type: CHARACTER Description: Exchange-correlation functional. Examples: 'PZ' Perdew and Zunger formula for LDA 'PW91' Perdew and Wang GGA 'BP' Becke and Perdew GGA 'PBE' Perdew, Becke and Ernzerhof GGA 'BLYP' ... For the complete list, see module "functionals" in ../Modules/ The default is 'PZ' for all-electron calculations, it is read from the PP file in a PP calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: latt Type: INTEGER Description: 0 ... no Latter correction 1 ... apply Latter correction Default: 0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: isic Type: INTEGER Description: 0 ... no Self-interaction correction 1 ... apply Self-interaction correction Default: 0 Status: only for all-electron calculation +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rytoev_fact Type: REAL Default: as specified in file Modules/constants.f90 Description: Factor used to convert Ry into eV. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: cau_fact Type: REAL Default: as specified in file Modules/constants.f90 Description: Speed of light in a.u.. (Be careful the default value is always used in the relativistic exchange.) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vdw Type: LOGICAL Default: .false. Description: If .true., the frequency dependent polarizability and van der Waals coefficient C6 will be computed in Thomas-Fermi and von Weizsaecker approximation(only for closed-shell ions). Status: Gradient-corrected DFT not yet implemented. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'ld1' Description: Prefix for file names - only for output file names containing the orbitals, logarithmic derivatives, tests See below for file names and the content of the file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: verbosity Type: CHARACTER Default: 'low' Description: 'low' or 'high' if 'high' with iswitch=2,3 prints separately core and valence contributions to the energies. Print the frozen-core energy. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_charge Type: CHARACTER Default: ' ' Description: Name of the file where the code writes the all-electron total charge. No charge is written if file_charge=' '. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: config Type: CHARACTER Default: ' ' Description: A string with the electronic configuration. Example: '[Ar] 3d10 4s2 4p2.5' * If "lsd"=1, spin-up and spin-down state may appear twice with the respective occupancy: 3p4 3p2 = 4 up, 2 down. Otherwise, the Hund's rule is assumed. * If "rel"=2, states with jj=l-1/2 are filled first. If a state appears twice, the first one has jj=l-1/2, the second one jj=l+1/2 (except S states) (Use rel_dist if you want to average the electrons over all available states.) * If config='default' the code uses "zed" to set the ground state electronic configuration for the atom. Negative occupancies are used to flag unbound states; they are not actually used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: relpert Type: LOGICAL Default: .false. Description: If .true. the relativistic corrections to the non-relativistic Kohn-Sham energy levels ("rel"=0 .and. "lsd"=0) are computed using first-order perturbation theory in all-electron calculations. The corrections consist of the following terms: E_vel: velocity (p^4) correction E_Dar: Darwin term E_S-O: spin-orbit coupling The spin-orbit term vanishes for s-electron states and gives rise to a splitting of (2*l+1)*E_S-O for the other states. The separate contributions are printed only if verbosity='high'. Formulas and notation are based on the Herman-Skillman book: F. Herman and S. Skillman, "Atomic Structure Calculations", Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rel_dist Type: CHARACTER Default: 'energy' Description: 'energy' or 'average' * if 'energy' the relativistic l-1/2 states are filled first. * if 'average' the electrons are uniformly distributed among all the states with the given l. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_coulomb Type: LOGICAL Default: .false. Description: If .true., a fake pseudo-potential file with name X.UPF, where X is the atomic symbol, is written. It contains the radial grid and the wavefunctions as specified in input, plus the info needed to build the Coulomb potential for an all-electron calculation - for testing only. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: IF CONFIG IS EMPTY THE ELECTRONIC CONFIGURATION IS READ FROM THE FOLLOWING CARDS: ________________________________________________________________________ * IF rel < 2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwf nl(1) n(1) l(1) oc(1) isw(1) nl(2) n(2) l(2) oc(2) isw(2) . . . nl(nwf) n(nwf) l(nwf) oc(nwf) isw(nwf) ///////////////////////////////////////// * ELSE IF rel = 2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwf nl(1) n(1) l(1) oc(1) jj(1) nl(2) n(2) l(2) oc(2) jj(2) . . . nl(nwf) n(nwf) l(nwf) oc(nwf) jj(nwf) ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nwf Type: INTEGER Description: number of wavefunctions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nl Type: CHARACTER Description: wavefunction label (e.g. 1s, 2s, etc.) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: n Type: INTEGER Description: principal quantum number +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: l Type: INTEGER Description: angular quantum number +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: oc Type: REAL Description: occupation number +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: isw Type: INTEGER Description: the spin index (1-2) used only in the lsda case +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: jj Type: REAL Description: The total angular momentum (0.0 is allowed for complete shells: the codes fills 2l states with jj=l-1/2, 2l+2 with jj=l+1/2). +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== NAMELIST: &INPUTP +-------------------------------------------------------------------- Variable: zval Type: REAL Default: (calculated) Description: Valence charge. zval is automatically calculated from available data. If the value of zval is provided in input, it will be checked versus the calculated value. The only case in which you need to explicitly provide the value of zval for noninteger zval (i.e. half core-hole pseudo-potentials). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: pseudotype Type: INTEGER Description: 1 ... norm-conserving, single-projector PP IMPORTANT: if pseudotype=1 all calculations are done using the SEMILOCAL form, not the separable nonlocal form 2 ... norm-conserving PP in separable form (obsolescent) All calculations are done using SEPARABLE non-local form IMPORTANT: multiple projectors allowed but not properly implemented, use only if you know what you are doing 3 ... ultrasoft PP or PAW +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_pseudopw Type: CHARACTER Status: REQUIRED Description: File where the generated PP is written. * if the file name ends with "upf" or "UPF", or in any case for spin-orbit PP (rel=2), the file is written in UPF format; * if the file name ends with 'psp' it is written in native CPMD format (this is currently an experimental feature); otherwise it is written in the old "NC" format if pseudotype=1, or in the old RRKJ format if pseudotype=2 or 3 (no default, must be specified). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_recon Type: CHARACTER Description: File containing data needed for GIPAW reconstruction of all-electron wavefunctions from PP results. If you want to use additional states to perform the reconstruction, add them at the end of the list of all-electron states. Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lloc Type: INTEGER Default: -1 Description: Angular momentum of the local channel. * lloc=-1 or lloc=-2 pseudizes the all-electron potential if lloc=-2 the original recipe of Troullier-Martins is used (zero first and second derivatives at r=0) * lloc>-1 uses the corresponding channel as local PP NB: if lloc>-1, the corresponding channel must be the last in the list of wavefunctions appearing after the namelist &inputp In the relativistic case, if lloc > 0 both the j=lloc-1/2 and the j=lloc+1/2 wavefunctions must be at the end of the list. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcloc Type: REAL Status: Must be specified only if "lloc"=-1, otherwise the corresponding value of "rcut" is used. Description: Matching radius (a.u.) for local pseudo-potential (no default). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nlcc Type: LOGICAL Default: .false. Description: If .true. produce a PP with the nonlinear core correction of Louie, Froyen, and Cohen [PRB 26, 1738 (1982)]. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: new_core_ps Type: LOGICAL Default: .false. Status: requires nlcc=.true. Description: If .true. pseudizes the core charge with bessel functions. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcore Type: REAL Description: Matching radius (a.u.) for the smoothing of the core charge. If not specified, the matching radius is determined by the condition: rho_core(rcore) = 2*rho_valence(rcore) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tm Type: LOGICAL Default: .false. Description: * .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)] * .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)] +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rho0 Type: REAL Description: Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos method with 3 Bessel functions fails, specifying rho0 > 0 may allow to override the problem (using 4 Bessel functions). Typical values are in the order of 0.01-0.02 Default: 0.0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lpaw Type: LOGICAL Description: If .true. produce a PAW dataset, experimental feature only for "pseudotype"=3 Default: .false. +-------------------------------------------------------------------- ///--- +-------------------------------------------------------------------- Variable: which_augfun Type: CHARACTER Default: 'AE' for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets. Description: If different from 'AE' the augmentation functions are pseudized before "rmatch_augfun". The pseudization options are: * 'PSQ' Use Bessel functions to pseudize Q from the origin to rmatch_augfun. These features are available only for PAW: * 'BESSEL' Use Bessel functions to pseudize the Q. * 'GAUSS' Use 2 Gaussian functions to pseudize the Q. * 'BG' Use original Bloechl's recipe with a single gaussian. Note: if lpaw is true and which_augfun is set to AE real all- electron charge will be used, which will produce extremely hard augmentation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rmatch_augfun Type: REAL Default: 0.5 a.u. Status: Used only if which_augfun is different from 'AE'. Description: Pseudization radius for the augmentation functions. Presently it has the same value for all L. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rmatch_augfun_nc Type: REAL Default: .false. Status: Used only if which_augfun is 'PSQ'. Description: If .true. the augmentation functions are pseudized from the origin to min(rcut(ns),rcut(ns1)) where ns and ns1 are the two channels for that Q. In this case rmatch_augfun is not used. +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: lsave_wfc Type: LOGICAL Default: .false. if .not. lpaw, otherwise .true. Description: Set it to .true. to save all-electron and pseudo wavefunctions used in the pseudo-potential generation in the UPF file. Only works for UPFv2 format. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lgipaw_reconstruction Type: LOGICAL Default: .false. Description: Set it to .true. to generate pseudo-potentials containing the additional info required for reconstruction of all-electron orbitals, used by GIPAW. You will typically need to specify additional projectors beyond those used in the generation of pseudo-potentials. You should also specify "file_recon". All projectors used in the reconstruction must be listed BOTH in the test configuration after namelist &test AND in the all-electron configuration (variable 'config', namelist &inputp, Use negative occupancies for projectors on unbound states). The core radii in the test configuration should be the same as in the pseudo-potential generation section and will be used as the radius of reconstruction. Projectors not used to generate the pseudo-potential should have zero occupation number. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: use_paw_as_gipaw Type: LOGICAL Default: .false. Description: When generating a PAW dataset, setting this option to .true. will save the core all-electron wavefunctions to the UPF file. The GIPAW reconstruction to be performed using the PAW data and projectors for the valence wavefunctions. In the default case, the GIPAW valence wavefunction and projectors are independent from the PAW ones and must be then specified as explained above in lgipaw_reconstruction. Setting this to .true. always implies "lgipaw_reconstruction" = .true. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: author Type: CHARACTER Description: Name of the author. Default: 'anonymous' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_chi Type: CHARACTER Description: file containing output PP chi functions Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_beta Type: CHARACTER Description: file containing output PP beta functions Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_qvan Type: CHARACTER Description: file containing output PP qvan functions Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_screen Type: CHARACTER Description: file containing output screening potential Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_core Type: CHARACTER Description: file containing output total and core charge Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_wfcaegen Type: CHARACTER Description: file with the all-electron wfc for generation Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_wfcncgen Type: CHARACTER Description: file with the norm-conserving wfc for generation Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_wfcusgen Type: CHARACTER Description: file with the ultra-soft wfc for generation Default: ' ' +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: ________________________________________________________________________ * IF rel=0 OR rel=2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfs nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) jjs(1) nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) jjs(2) . . . nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) jjs(nwfs) ///////////////////////////////////////// * if "lloc">-1 the state with "lls"="lloc" must be the last * if "lloc">0 in the relativistic case, both states with "jjs"="lloc"-1/2 and "jjs"="lloc"+1/2 must be the last two * ELSE : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfs nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) . . . nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nwfs Type: INTEGER Description: number of wavefunctions to be pseudized +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nls Type: CHARACTER Description: Wavefunction label (same as in the all-electron configuration). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nns Type: INTEGER Description: Principal quantum number (referred to the PSEUDOPOTENTIAL case; nns=1 for lowest s, nns=2 for lowest p, and so on). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lls Type: INTEGER Description: Angular momentum quantum number. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ocs Type: REAL Description: Occupation number (same as in the all-electron configuration). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ener Type: REAL Description: Energy (Ry) used to pseudize the corresponding state. If 0.d0, use the one-electron energy of the all-electron state. Do not use 0.d0 for unbound states! +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcut Type: REAL Description: Matching radius (a.u.) for norm conserving PP. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutus Type: REAL Description: Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: jjs Type: REAL Description: The total angular momentum (0.0 is allowed for complete shells). +-------------------------------------------------------------------- ===END OF CARD========================================================== ======================================================================== NAMELIST: &TEST NEEDED ONLY IF ISWITCH=2 OR ISWITCH=4, OPTIONAL IF ISWITCH=3 +-------------------------------------------------------------------- Variable: nconf Type: INTEGER Description: the number of configurations to be tested. For iswitch = 4 nconf=2 Default: 1 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: file_pseudo Type: CHARACTER Status: ignored if iswitch=3 Description: File containing the PP. * If the file name contains ".upf" or ".UPF", the file is assumed to be in UPF format; * else if the file name contains ".rrkj3" or ".RRKJ3", the old RRKJ format is first tried; * otherwise, the old NC format is read. IMPORTANT: in the latter case, all calculations are done using the SEMILOCAL form, not the separable nonlocal form. Use the UPF format if you want to test the separable form! Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: ecutmin, ecutmax, decut Type: REAL Default: decut=5.0 Ry; ecutmin=ecutmax=0Ry Status: specify @ref ecutmin and @ref ecutmax if you want to perform this test Description: Parameters (Ry) used for test with a basis set of spherical Bessel functions j_l(qr) . The hamiltonian at fixed scf potential is diagonalized for various values of ecut: @ref ecutmin, @ref ecutmin+@ref decut, @ref ecutmin+2*@ref decut ... up to @ref ecutmax. This yields an indication of convergence with the corresponding plane-wave cutoff in solids, and shows in an unambiguous way if there are "ghost" states +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rm Type: REAL Description: Radius of the box used with spherical Bessel functions. Default: 30 a.u. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: configts(i), i=1,nconf Type: CHARACTER Description: A string containing the test valence electronic configuration nc, nc=1,nconf. Same syntax as for "config". If configts(i) is not set, the electron configuration is read from the cards following the namelist. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lsdts(i), i=1,nconf Type: INTEGER Default: 1 See: lsd Description: 0 or 1. It is the value of lsd used in the i-th test. Allows to make simultaneously spin-polarized and spin-unpolarized tests. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: frozen_core Type: LOGICAL Default: .false. Description: If .true. only the core wavefunctions of the first configuration are calculated. The eigenvalues, orbitals and energies of the other configurations are calculated with the core of the first configuration. The first configuration must be spin-unpolarized. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutv Type: REAL Description: Cutoff distance (CUT) for the inclusion of LDA-1/2 potential. Needed (mandatory) only if iswitch = 4 Default: -1.0 +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== ======================================================================== CARD: IMPORTANT: THIS CARD HAS TO BE SPECIFIED FOR EACH MISSING CONFIGTS(I) ________________________________________________________________________ * IF lsd=1 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfts elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) iswts(1) elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) iswts(2) . . . elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) iswts(nwfts) ///////////////////////////////////////// * ELSE IF rel=2 : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfts elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) jjts(1) elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) jjts(2) . . . elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) jjts(nwfts) ///////////////////////////////////////// * ELSE : ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nwfts elts(1) nnts(1) llts(1) octs(1) enerts(1) rcutts(1) rcutusts(1) elts(2) nnts(2) llts(2) octs(2) enerts(2) rcutts(2) rcutusts(2) . . . elts(nwfts) nnts(nwfts) llts(nwfts) octs(nwfts) enerts(nwfts) rcutts(nwfts) rcutusts(nwfts) ///////////////////////////////////////// ENDIF ________________________________________________________________________ DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nwfts Type: INTEGER Description: number of wavefunctions +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: elts Type: CHARACTER See: nls +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nnts Type: INTEGER See: nns +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: llts Type: INTEGER See: lls +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: octs Type: REAL See: ocs +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: enerts Type: REAL Status: not used +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutts Type: REAL Status: not used +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rcutusts Type: REAL Status: not used +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iswts Type: INTEGER Description: spin index (1 or 2, used in lsda case) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: jjts Type: REAL Description: total angular momentum of the state +-------------------------------------------------------------------- ===END OF CARD========================================================== :::: Notes For PP generation you do not need to specify namelist &test, UNLESS: 1. you want to use a different configuration for unscreening wrt the one used to generate the PP. This is useful for PP with semicore states: use semicore states ONLY to produce the PP, use semicore AND valence states (if occupied) to make the unscreening 2. you want to specify some more states for PAW style reconstruction of all-electron orbitals from pseudo-orbitals ::: Output files written * file_tests "prefix".test results of transferability test for each testing configuration N: * file_wavefunctions "prefix"N.wfc all-electron KS orbitals * file_wavefunctionsps "prefix"Nps.wfc pseudo KS orbitals if lsd=1: * file_wavefunctions "prefix"N.wfc.up all-electron KS up orbitals * file_wavefunctions "prefix"N.wfc.dw all-electron KS down orbitals if rel=2 and lsmall=.true.: * file_wavefunctions "prefix".wfc.small all-electron KS small component if parameters for logarithmic derivatives are specified: * file_logder "prefix"Nps.dlog all-electron logarithmic derivatives * file_logderps "prefix"Nps.dlog pseudo logarithmic derivatives "N" is not present if there is just one testing configuration. ::: Recipes to reproduce old all-electron atomic results with the ld1 program * The Hartree results in Phys. Rev. 59, 299 (1940) or in Phys. Rev. 59, 306 (1940) can be reproduced with: rel=0, isic=1, dft='NOX-NOC' * The Herman-Skillman tables can be reproduced with: rel=0, isic=0, latt=1, dft='SL1-NOC' * Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be reproduced with: rel=2, isic=0, latt=1, dft='SL1-NOC' * Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with: rel=2, isic=1, latt=0, dft='NOX-NOC' * The revised PBE described in PRL 80, 890 (1998) can be obtained with: isic=0 latt=0 dft='SLA-PW-RPB-PBC' or 'dft='revPBE' * The relativistic energies of closed shell atoms reported in PRB 64 235126 (2001) can be reproduced with: isic=0 latt=0 cau_fact=137.0359895 dft='sla-vwn' for the LDA case dft='PBE' for the PBE case * The NIST results in PRA 55, 191 (1997): LDA: rel=0 dft='sla-vwn' LSD: rel=0 lsd=1 dft='sla-vwn' RLDA rel=2 rel_dist='average' dft='rxc-vwn' ScRLDA: rel=1 dft='rxc-vwn' This file has been created by helpdoc utility on Fri Mar 03 06:55:06 UTC 2017