mirror of https://gitlab.com/QEF/q-e.git
238 lines
11 KiB
Plaintext
238 lines
11 KiB
Plaintext
Input data cards for ld1.x program
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Always present:
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1 namelist &input
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1.1 optional cards for all-electron calculations
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Needed for PP generation:
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2 namelist &inputp
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2.1 additional cards for PP generation
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Needed for pseudo-potential (PP) test. optional for PP generation:
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3 namelist &test
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3.1 optional cards for PP test
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1) namelist &input (always needed)
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title = a string describing the job (optional)
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zed = the nuclear charge (1 < zed < 100)
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atom = atomic symbol: atom='H', 'He', 'Be', etc
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specify either atom OR zed, not both
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xmin = mesh parameter (default: -7.0)
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dx = " " " (default: 0.0125)
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the mesh is: r(i+1) = exp(xmin+i*dx)/zed
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rmax = outermost mesh point (default: 100.0)
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beta = parameter for potential mixing (default: 0.5)
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tr2 = convergence threshold for scf (default: 1e-14)
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iswitch = 1 all-electron calculation (default)
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2 PP test calculation
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3 PP generation
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nld = the number of logarithmic derivatives to be calculated
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rlderiv= the radius at which logarithmic derivatives are calculated
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eminld, emaxld =
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range (min, max energy) for logarithmic derivatives
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deld = delta e of energy for logarithmic derivatives
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If the above parameters are not specified, logarithmic
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derivaties are not calculated
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rel = 0 non relativistic calculation (default for Z <= 18)
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1 scalar relativistic calculation (default for Z > 18)
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2 full relativistic calculation with spin-orbit
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lsd = 1 spin-polarized calculation (default: 0, no spin pol.)
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not allowed if iswitch=3 (PP generation) or with full
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relativistic calculation
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dft = exchange-correlation functional. Examples:
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'PZ' Perdew and Zunger formula for LDA (default)
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'PW91' Perdew and Wang GGA
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'BP' Becke and Perdew GGA
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'PBE' Perdew, Becke and Ernzerhof GGA
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'BLYP' ...
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For the complete list, see module "which_dft" in ../Modules/
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latt= 1 (0) : (no) Latter correction (default: no)
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isic= 1 (0) : (no) Self-interaction correction (default: no)
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(only for all-electron calculation)
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prefix (default: 'ld1')
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prefix for file names - only for output file names
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containing the orbitals, logarithmic derivatives, tests
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See below for file names and the content of the file
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config = a string with the electronic configuration. Example:
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'[Ar] 3d10 4s2 3p2.5' (default: ' ')
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If lsd=1, spin-up and spin-down state may appear twice
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with the respective occupancy: 3p4 3p2 = 4 up,
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2 down. Otherwise, the Hund's rule is assumed.
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If rel=2, states with jj=l-1/2 are filled first.
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If a state appears twice, the first one has jj=l-1/2,
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the second one jj=l+1/2 (except S states)
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Negative occupancies are used to flag unbound states;
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they are not actually used
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If config is empty the electronic configuration is read from
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the following cards:
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1.1) optional cards for all-electron calculation
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nwf number of wavefunctions, followed by nwf cards:
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if rel <2
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nl,n,l,oc(nl),isw(nl) format(a2,2i3,f6.2)
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is rel = 2
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nl,n,l,oc(nl),jj(nl) format(a2,2i3,2f9.5)
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where
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nl= electron label
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n,l= principal and angular quantum numbers
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oc= occupation number
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isw = the spin index (1-2) used only in the lsda case
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jj = the total angular momentum (0.0 is allowed for complete shells:
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the codes fills 2l states with jj=l-1/2, 2l+2 with jj=l+1/2)
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2) namelist &inputp (needed only if iswitch=3)
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zval = valence charge (calculated)
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zval will be automatically calculated from available data and
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checked versus the input value, if one is provided
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pseudotype = (no default)
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1 norm-conserving, single-projector PP (old format)
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IMPORTANT: if pseudotype=1 all calculations are done using
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the SEMILOCAL form, not the separable nonlocal form
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2 norm-conserving, multiple-projector PP in separable form
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3 ultrasoft PP
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file_pseudopw= file where the generated PP is written.
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If the file name ends with "upf" or "UPF",
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or in any case for spin-orbit PP (rel=2),
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the file is written in UPF format; otherwise,
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in the old "NC" format if pseudotype=1,
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in the old RRKJ format if pseudotype=2 or 3
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(no default, must be specified)
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file_recon = file containing data needed for PAW reconstruction
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of all-electron wavefunctions from PP results.
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If you want to use additional states to perform the
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reconstruction, add them at the end of the list
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of all-electron states (default: ' ')
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lloc = angular momentum of the local channel (default -1)
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lloc=-1 pseudizes the all-electron potential
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lloc>-1 uses the corresponding channel as local PP
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NB: if lloc>-1, the corresponding channel must be the last in the
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list of wavefunctions appearing after the namelist &inputp
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rcloc = matching radius for the local pseudo-potential (no default)
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Must be specified only if lloc=-1, otherwise the
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corresponding value of rcut is used.
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nlcc =.true. : produce a PP with the nonlinear core (default .false.)
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correction of Froyen, Cohen, and Louie
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rcore= matching radius for the smoothing of the core charge
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If not specified, the matching radius is determined
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by the condition rho_core(rcore) = 2*rho_valence(rcore)
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rho0 = charge at the origin: when the Rabe-Rappe-Kaxiras-Joannopoulos
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method with 3 Bessel functions fails, specifying rho0 > 0
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may allow to override the problem (using 4 Bessel functions)
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Typical values are in the order of 0.01-0.02 (default 0.0)
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lpaw =.true. : produce a PAW dataset, experimental feature
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only for pseudotype=3 (default .false.)
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file_chi = file containing output PP chi functions (' ')
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file_beta = file containing output PP beta functions (' ')
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file_qvan = file containing output PP qvan functions (' ')
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file_screen= file containing output screening potential (' ')
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file_core = file containing output total and core charge (' ')
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2.1) additional cards for PP generation
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nwfs number of pseudo wavefunctions, followed by nwf cards:
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nls, nns, lls, ocs(nl), ener, rcut, rcutus format(a2,2i3,4f6.2)
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where:
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nls, nns, lls, ocs = same as el, n, l, oc, for the reference configuration
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ener = energy used to pseudize the corresponding state
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if 0.d0, use the one-electron energy of the all-electron state
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do not use 0.d0 for unbound states!
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rcut = matching radius for norm conserving PP
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rcutus= matching radius for ultrasoft PP - used only if pseudotype=3
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NB: il lloc>-1 the state with lls=lloc must be the last
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3) namelist &test (needed only if iswitch=2, optional if iswitch=3)
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nconf = the number of configurations to be tested (default: 1)
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file_pseudo = file containing the PP (default: ' ')
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(ignored if iswitch=3)
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If the file name contains "upf" or "UPF",
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the file is assumed to be in UPF format;
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otherwise, if the file name contains "rrkj3" or "RRKJ3",
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the old RRKJ format is first tried;
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otherwise, the old NC format is read.
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IMPORTANT: in the latter case, all calculations are done
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using the SEMILOCAL form, not the separable nonlocal form.
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Use the UPF format if you want to test the separable form!
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configts(nc) = a string containing the test valence electronic
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configuration nc, nc=1,nconf. Same syntax as for "config".
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If configts(nc) is not set, the electron configuration
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is read from the following cards:
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3.1) optional cards for PP test calculation
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for each missing configts(nc):
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nwfts number of wavefunctions, followed by nwfts cards:
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if lsd=1 format(a2,2i3,4f6.2,i3)
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elts, nnts, llts, octs, enerts, rcutts, rcutusts, iswts
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if rel=2 format(a2,2i3,4f6.2,i3)
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elts, nnts, llts, octs, enerts, rcutts, rcutusts, jjts
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otherwise format(a2,2i3,4f6.2)
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elts, nnts, llts, octs, enerts, rcutts, rcutusts
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where:
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elts, nnts, llts, octs = same as el, n, l, oc, for the test configuration
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iswts= spin index (1 or 2, used in lsda case)
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jjts = total angular momentum of the state (only for rel=2)
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enerts = not used
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rcutts = not used
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rcutusts= not used
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For PP generation you do not need to specify namelist &test, UNLESS:
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1) you want to use a different configuration for unscreening wrt the
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one used to generate the PP. This is useful for PP with semicore
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states: use semicore states ONLY to produce the PP, use semicore
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AND valence states (if occupied) to make the unscreening
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2) you want to specify some more states for PAW style reconstruction of
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all-electron orbitals from pseudo-orbitals
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Output files written:
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file_tests "prefix".test results of transferability test
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and for each testing configuration N:
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file_wavefunctions "prefix"N.wfc all-electron KS orbitals
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file_wavefunctionsps "prefix"Nps.wfc pseudo KS orbitals
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if parameters for logarithmic derivatives are specified:
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file_logder "prefix"Nps.dlog all-electron logarithmic derivatives
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file_logderps "prefix"Nps.dlog pseudo logarithmic derivatives
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"N" is not present if there is just one testing configuration
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========================================================================
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Here are some recipes to reproduce old all-electron atomic results
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with the ld1 program.
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The Herman-Skillman tables can be reproduced with:
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rel=0,
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isic=0,
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latt=1,
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dft='SL1-NOC'
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Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be
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reproduced with:
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rel=2,
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isic=0,
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latt=1,
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dft='SL1-NOC'
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Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with:
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rel=2,
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isic=1,
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latt=0,
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dft='NOX-NOC'
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The revised PBE described in PRL 80, 890 (1998) can be obtained with:
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isic=0
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latt=0
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dft='SLA-PW-RPB-PBC' or 'dft='revPBE'
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