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Documentation updated, more exoplicit messages
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2389 c92efa57-630b-4861-b058-cf58834340f0
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@ -123,10 +123,18 @@ subroutine ld1_setup
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nsloc=nwfs-1
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nbeta=nwfs-2
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if (lls(nsloc+1).ne.lloc) &
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call errore('ld1_setup','spin-orbit local wavefunctions?',1)
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call errore('ld1_setup','mismatch between lloc and l of ' // &
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& 'spin-orbit split wfc chosen for local potential',nsloc)
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endif
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if (lls(nsloc).ne.lloc) &
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call errore('ld1_setup','no local wavefunctions?',1)
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if (lls(nsloc).ne.lloc) then
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if (rel==2) then
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call errore('ld1_setup','mismatch between lloc and l of ' // &
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& 'spin-orbit split wfc chosen for local potential',nsloc)
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else
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call errore('ld1_setup','mismatch between lloc and l of ' // &
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& 'the wavefunction chosen for local potential',nsloc)
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end if
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end if
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else
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nsloc=-1
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nbeta=nwfs
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@ -121,6 +121,8 @@ Needed for pseudo-potential (PP) test. optional for PP generation:
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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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In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
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the j=lloc+1/2 wavefunctions must be atthe end of the list
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rcloc = matching radius (a.u.) for 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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@ -164,7 +166,9 @@ Needed for pseudo-potential (PP) test. optional for PP generation:
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rcut = matching radius (a.u.) for norm conserving PP
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rcutus= matching radius (a.u.) for ultrasoft PP - only for pseudotype=3
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jjs= the total angular momentum (0.0 is allowed for complete shells)
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NB: il lloc>-1 the state with lls=lloc must be the last
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NB: if lloc>-1 the state with lls=lloc must be the last
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if lloc>0 in the relativistic case, both states with jjs=lloc-1/2
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and jjs=lloc+1/2 must be the last two
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3) namelist &test (needed only if iswitch=2, optional if iswitch=3)
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@ -1,5 +1,5 @@
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This directory contains a few examples of pseudo-potential generation.
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The outputs are in the directory "reference/". INput data:
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The outputs are in the directory "reference/". Input data:
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al.in Generates a NC pseudo-potential pseudotype=1
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as.in Generates a NC relativistic pseudo-potential pseudotype=2
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@ -9,6 +9,7 @@ si_nc.in Generates a NC pseudo-potential tm pseudotype=1
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si_nc_paw.in Generates the reconstruction file for PAW
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The script test.job runs ld1.x on these examples, writes the outputs
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into directory "results/", compares them with reference outputs and
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writes the differences between these files into file "difference".
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into directory "results/", compares them and the generated pseudo-potentials
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with reference data, writes the differences between these files into file
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"difference".
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@ -11,7 +11,6 @@
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config='[Ar] 3d10 4s2 4p3 4d-1'
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dft='LDA',
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/
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/
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&inputp
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pseudotype=2,
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lloc=2,
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