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Subject: RE: [NWCHEM] DFT Restart
Date: Wed, 24 Dec 2008 06:24:31 -0800
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Thread-Topic: [NWCHEM] DFT Restart
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From: "Govind, Niri" <niri.govind@pnl.gov>
To: "Rodolfo Esquivel" <esqol@ugr.es>, "Jeff Hammond" <jeff.science@gmail.com>
Cc: <nwchem-users@emsl.pnl.gov>
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Dear Rodolfo,
=20
Looks like you don't have a FILE.movecs. Do you have a G0.movecs in your =
directory ?
If you do, then use the following:
=20
vectors input G0.movecs
=20
Best,
-Niri

________________________________

From: owner-nwchem-users@emsl.pnl.gov on behalf of Rodolfo Esquivel
Sent: Wed 12/24/2008 6:11 AM
To: Jeff Hammond
Cc: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] DFT Restart



Dear Jeff,

Im trying to restart a DFT calculation and get the following message:

 grclup: file_close failed

An error occured while trying to read or write to disk space


Of course the file.movecs is in the same directory in shich Im =
performing
the calculations, I used the followin options:

Any advice would be appreciated!

Thanks

Rodolfo

********
echo

permanent_dir  /SCRATCH/calculation-directory
scratch_dir /SCRATCH/calculation directory

title "G0"

restart G0

charge 0

geometry units angstrom noautosym noautoz
(Geometrical data)
end

basis "ao basis" spherical noprint
H library "6-311++G**"
N library "6-311++G**"
C library "6-311++G**"
O library "6-311++G**"
end

dft
 xc b3lyp
 mult 1
 iterations 900
 direct
 vectors input FILE.movecs
end

driver
  maxiter 200
end

task dft optimize

**********