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documentation about default value for etot_conv_thr and forc_conv_thr 

was wrong in INPUT_PW.
more (100) energy-volume points allowed in ev.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@691 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2004-03-03 11:31:08 +00:00
parent be905d8d8e
commit 34c7972a6d
2 changed files with 3 additions and 3 deletions
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2
Modules/read_namelists.f90
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@ -748,7 +748,7 @@ MODULE read_namelists_module
IF( etot_conv_thr < 0.0d0 ) &
CALL errore( sub_name,' etot_conv_thr out of range ', 1 )
IF( forc_conv_thr < 0.0d0 ) &
CALL errore( sub_name,' force_conv_thr out of range ', 1 )
CALL errore( sub_name,' forc_conv_thr out of range ', 1 )
IF( prog == 'FP' .OR. prog == 'CP' ) THEN
IF( tefield ) &
CALL errore( sub_name,' tefield not implemented yet ',-1)

4
pwtools/ev.f
View File

@ -23,7 +23,7 @@
!
implicit none
integer nmaxpar, nmaxpt, nseek/10000/, nmin/4/, npar,npt,istat
parameter( nmaxpar=4, nmaxpt=20)
parameter( nmaxpar=4, nmaxpt=100)
character bravais*3, filin*20
real*8 par(nmaxpar), deltapar(nmaxpar), parmin(nmaxpar),
& parmax(nmaxpar), v0(nmaxpt), etot(nmaxpt), efit(nmaxpt),
@ -118,7 +118,7 @@
!
implicit none
integer nmaxpt, npt, npar, i, istat
parameter( nmaxpt=20 )
parameter( nmaxpt=100 )
real*8 par(npar), k0, dk0, d2k0, c0, c1, x,
& vol0, v0(nmaxpt), etot(nmaxpt), efit(nmaxpt),
& ddk, emin, conv_atomic_unit, chisq