[CPMD-list] PP for hydrogen - as free text

[Petr Kulhánek]

As I notice my previous message is not correctly shown so I send it again as
free text. Sorry for any inconveniences.

Hi,

FHI98PP (release 13-10-1998) contains several bugs.

List of known bugs that author Martin Fuchs provided me in March, 2002 is at
the end. In my case, they solved the same problem as yours. If you still
have problem with generation of hydrogen PP it will be better when you
contact author Martin Fuchs (fuchs at fhi-berlin.mpg.de)

Best regards,

    Petr Kulhanek


----------------------------- after release of
fhi98PP -----------------------------------------
023 defrtm [defrtm.f] line 3    !* dimension r() to treat elements with Z >
80
      ...
      integer r(4,100)
      ...
024 defrtm [defrtm.f] line 5    !* allow for pseudo hydrogen with Z < 1
      ...
      if(n .lt. l+1 .or. l .lt. 0)                      !* remove condition
on z
     1  stop 'defrtm - illegal argument'
      if(z .lt. 1) z = 1                                !* add line
      ...
025 main [fhipp.f] line 295 !* allow for pseudo hydrogen with Z < 1
      ...
      call labelmap(int(z),symz,iexc,symxc)             !* replace by
      call labelmap(max(int(z),1),symz,iexc,symxc)
      ...
026 outcore [outwfct.f] line 15 !* correct format
      ...
  700 format(i4,1x,e20.14,2(1x,e20.14)) !* replace by
  700 format(e20.14,3(1x,e20.14))
      ...
027 dsimpson [derlkb.f] line 155 !* initialize variable ie

      ...
      implicit real*8 (a-h,o-z)
      include 'parameter.h'     !* insert line
      ...
028 dSSUM [derlkb.f] line 183 !* initialize function dSSUM
      ...
      dSSUM=0.d0                                !* insert line
      IF(N.LE.0)RETURN
      ...
029 plgr1 [laguerre.f] line 66 !* avoid possible overflow in factorials
      ...
      parameter(nkmx=34)                !* use instead of nkmx=200
      ...
030 plgr2 [laguerre.f] line 107 !* avoid possible overflow in factorials
      ...
      parameter(nkmx=34)                !* use instead of nkmx=200
      ...
031 klbyii [klbyiiLAPACK.f] line 148 !* initialize variable info
      ...
      info=0          !* insert line
      call dspevx('N','I','L',nmx,hessl,-1.d4,1.d1,1,4,1.d-6,
     &     i,he,hz,nmx,rwk1,iwk1,iwk2,info)
      ...

032 klbyii [klbyiiLAPACK.f] line 160 !* eliminate variable zero
      ...
      unl(j,i)=0.0    !* use instead of unl(j,i)=zero
      ...
033 ncpp [ncpp.f] line 398  !* avoid division by zero
      ...
      sgrad=0.16*abs(dcp(i)/pi4)/dc(i)/pi4)**1.33       !* replace by
      sgrad=0.16*abs(dcp(i)/pi4)/(max(dc(i),1d-12)/pi4)**1.33