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Subject: RE: [NWCHEM] NWChem 5.0 failure on example SiC band geom optimization problem
Date: Fri, 1 Dec 2006 14:10:54 -0800
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Thread-Topic: [NWCHEM] NWChem 5.0 failure on example SiC band geom optimization problem
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From: "Nichols, Patrick J" <patrick.nichols@pnl.gov>
To: "Lev Gelb" <gelb@wuchem.wustl.edu>, <nwchem-users@emsl.pnl.gov>
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Lev,
    The code has bug in the file $NCHEM_TOP/src/nwpw/band/lib/psi/cpsi.F

The file cpsi.F on line 855 looks like
    if ((gga.ge.10).or.(gga.lt.100)) then
And should be
    if ((gga.ge.10).and.(gga.lt.100)) then
Make this change and recompile (or get a new binary). This should fix
the problem.
              Take Care and Happy Holidays,
                  Pat Nichols

-----Original Message-----
From: owner-nwchem-users@emsl.pnl.gov
[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Lev Gelb
Sent: Friday, December 01, 2006 6:44 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] NWChem 5.0 failure on example SiC band geom
optimization problem


Hi -

I'm trying to run the SiC crystal optimization band calculation from the
NWChem Users' Manual.  The exact input file is given below.

If I run it with the line:   set nwpw:stress_numerical .true.

Then it dies with the errors:

  geom_cart_coords_get: geometry handle invalid   4636033603912859645
  geom_cart_coords_get: open geometies:  1
   1 geom_cart_coords_get: "geometry" -> "geometry"
  geom_cart_coords_get: geometries in last accessed data base:  2
  geometry
  driverinitial
 
------------------------------------------------------------------------
  load_cellgeometry: geom cart?        0
 
------------------------------------------------------------------------
 
------------------------------------------------------------------------
   current input line :
     45: task band optimize
 
------------------------------------------------------------------------
 
------------------------------------------------------------------------
  There is an error related to the specified geometry




If I comment out that line:  #set nwpw:stress_numerical .true.

Then it dies with a different error:

  bad gga        0
 
------------------------------------------------------------------------
 
------------------------------------------------------------------------
   current input line :
     45: task band optimize
 
------------------------------------------------------------------------
 
------------------------------------------------------------------------
  This error has not yet been assigned to a category


Can someone explain what is happening?  NB, the PSPW gamma-point
optimization of this structure works great.

Thanks, --Lev



The exact input file is:

scratch_dir  /scratch/gelb/nwchem
permanent_dir  /scratch/gelb/nwchem

title "SiC 8 atom cubic cell - geometry and unit cell optimization"

start SiC

#**** Enter the geometry using fractional coordinates **** geometry
units au center noautosym noautoz print
   system crystal
     lat_a 8.277d0
     lat_b 8.277d0
     lat_c 8.277d0
     alpha 90.0d0
     beta  90.0d0
     gamma 90.0d0
   end
Si    -0.50000d0  -0.50000d0  -0.50000d0
Si     0.00000d0   0.00000d0  -0.50000d0
Si     0.00000d0  -0.50000d0   0.00000d0
Si    -0.50000d0   0.00000d0   0.00000d0
C     -0.25000d0  -0.25000d0  -0.25000d0
C      0.25000d0   0.25000d0  -0.25000d0
C      0.25000d0  -0.25000d0   0.25000d0
C     -0.25000d0   0.25000d0   0.25000d0
end

#***** setup the nwpw gamma point code **** nwpw
    simulation_cell
      ngrid 16 16 16
    end
    ewald_ncut 8
    monkhorst-pack 2 2 2
end
set nwpw:minimizer 2

driver
   clear
   maxiter 40
end
set includestress .true. 
set nwpw:stress_numerical .true.

task band optimize