The ABINIT Users Mailing List ( CLOSED )

[James Raynolds <JRaynolds@uamail.albany.edu>]

Marc,

Excellent! Now we are making progress.  It is now complaining that pawrad is
being passed with the incorrect dimensions (complaining that it is not a
scalar).

Please see attached typescript file.

Thanks again.

Jim

-----Original Message-----
From: marc.torrent@cea.fr [mailto:marc.torrent@cea.fr] 
Sent: Monday, August 09, 2004 8:53 AM
To: forum@abinit.org
Subject: Re: RE: RE: [abinit-forum] Re: abinit on Mac G5

Jim,

Try this:

In Src_9drive/driver.f, add lines:

else
 allocate(pawrad(0),pawtab(0))

between lines 1129 and 1130
(before an 'endif' corresponding to 'if (psps%usepaw==1)'))

Just to see if the problem is the non-allocation of paw structures and the
use of them with the dimension 'ntypat*usepaw' in gstate.f.
If yes, this a MacG5 specific problem...


Marc



# From: James Raynolds <JRaynolds@uamail.albany.edu>

Marc,

Thanks again. Yes, the problem is frustrating in that I don't know where
the error is coming from. I've tried to use the debugger (upsf90) but it
still doesn't give a routine and line number.

It seems that the error occurs right after the psp is read in.

Jim

Script started on Mon Aug  9 09:59:00 2004
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ ../abinis < 
test1. 
files 
  ABINIT 
  
  Give name for formatted input file: 
test1.in
  Give name for formatted output file:
test1.out
  Give root name for generic input files:
test1i
  Give root name for generic output files:
test1o
  Give root name for generic temporary files:
test1

 isfile : WARNING -
  Finds that output file test1.out
 already exists.
 new name assigned:test1.outA


 isfile : WARNING -
  Finds that output file test1.outA
 already exists.
 new name assigned:test1.outB


 isfile : WARNING -
  Finds that output file test1.outB
 already exists.
 new name assigned:test1.outC


 isfile : WARNING -
  Finds that output file test1.outC
 already exists.
 new name assigned:test1.outD


 isfile : WARNING -
  Finds that output file test1.outD
 already exists.
 new name assigned:test1.outE


 Version 4.2.4  of ABINIT 
 (sequential version, prepared for a ¿þíЏà@
®„¨
®„¨ computer) 

 Copyright (C) 1998-2003 ABINIT group . 
 ABINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
 Please read ~ABINIT/Infos/acknowledgments.htm for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Mon  9 Aug 2004.
  
- input  file    -> test1.in
- output file    -> test1.outE
- root for input  files -> test1i
- root for output files -> test1o

 instrng :    38 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ../Psps_for_tests/01h.pspgth
  read the values zionpsp=  1.0 , pspcod=   2 , lmax=   0

 iofn2 : deduce mpsang  =   1, n1xccc  =   0.

 invars1m : enter jdtset=     0
 ingeo : takes atomic coordinates from input array xangst

 symanal : COMMENT -
  The Bravais lattice determined only from the primitive
  vectors, bravais(1)=  4, is more symmetric
  than the real one, iholohedry=  3, obtained by taking into
  account the atomic positions.
 symspgr : the symmetry operation no.   1 is the identity
 symplanes : the symmetry operation no.   2 is a mirror plane
 symplanes : the symmetry operation no.   3 is a mirror plane
 symaxes : the symmetry operation no.   4 is a 2-axis 
 symplanes : the symmetry operation no.   5 is a mirror plane
 symaxes : the symmetry operation no.   6 is a 2-axis 
 symaxes : the symmetry operation no.   7 is a 2-axis 
 symspgr : the symmetry operation no.   8 is an inversion
 symspgr : spgroup=  47  Pm m m   (=D2h^1)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in 
core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in 
core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in 
core.

 Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 For input ecut=  4.500000E+00 best grid ngfft=      24      20      20
       max ecut=  4.934802E+00
 getng: value of mgfft=      24 and nfft=        9600
 getng: values of ngfft(4),ngfft(5),ngfft(6)      25      21      20
 getmpw: optimal value of mpw=     544

 getdim_nloc : COMMENT -
  Despite there is only a local part to pseudopotential(s),
  lmnmax and lnmax are set to 1.

 iofn2 : deduce lmnmax  =   1, lnmax  =   1,
                lmnmaxso=   1, lnmaxso=   1.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         2    iscf =         5     ixc =        
 1
  lmnmax =         1   lnmax =         1   mband =         1  mffmem =        
 1
P  mgfft =        24   mkmem =         1 mpssoang=         1     mpw =       
544
  mqgrid =      1201   natom =         2    nfft =      9600    nkpt =        
 1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =        
 1
    nsym =         8  n1xccc =         0  ntypat =         1  occopt =        
 0
================================================================================
P This job should need less than                       2.395 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.010 Mbytes ; DEN or POT disk file :      0.075 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      0.7344 MBytes.
 memana : allocated an array of      0.734 Mbytes, for testing purposes.
 memana : allocated       2.395 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell    1.2000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
       amu    1.00794000E+00
    diemac    1.00000000E+00
    diemix    5.00000000E-01
      ecut    4.50000000E+00 Hartree
    ionmov         2
    iprcch         1
    istatr        99
       kpt    2.50000000E-01  2.50000000E-01  2.50000000E-01
P    mkmem         1
     natom         2
     nband         1
     ngfft        24      20      20
      nkpt         1
     nline         3
     nstep         7
      nsym         8
     ntime         4
    ntypat         1
       occ    2.000000
    occopt         0
    prtvol        10
   spgroup        47
    symrel    1  0  0   0  1  0   0  0  1      -1  0  0   0  1  0   0  0  1 
              1  0  0   0 -1  0   0  0  1      -1  0  0   0 -1  0   0  0  1 
              1  0  0   0  1  0   0  0 -1      -1  0  0   0  1  0   0  0 -1 
              1  0  0   0 -1  0   0  0 -1      -1  0  0   0 -1  0   0  0 -1 
    toldff    5.00000000E-06
     typat    1  1
    xangst   -3.8500000000E-01  0.0000000000E+00  0.0000000000E+00
              3.8500000000E-01  0.0000000000E+00  0.0000000000E+00
     xcart   -7.2754456156E-01  0.0000000000E+00  0.0000000000E+00
              7.2754456156E-01  0.0000000000E+00  0.0000000000E+00
      xred   -6.0628713463E-02  0.0000000000E+00  0.0000000000E+00
              6.0628713463E-02  0.0000000000E+00  0.0000000000E+00
     znucl      1.00000

================================================================================

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency.

================================================================================
== DATASET  1 
==================================================================


 getdim_nloc : COMMENT -
  Despite there is only a local part to pseudopotential(s),
  lmnmax and lnmax are set to 1.

 iofn2 : deduce lmnmax  =   1, lnmax  =   1,
                lmnmaxso=   1, lnmaxso=   1.
 Unit cell volume ucvol=  1.2000000E+03 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  24  20  20
         ecut(hartree)=      4.500   => boxcut(ratio)=   2.09440
Invalid procedure reference -
Actual argument for dummy argument PAWRAD is not scalar
Program terminated by fatal error