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Hello Everyone,</div>
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I am trying to understand the reason behind the "<span style="font-family:monospace"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">Error in routine davcio (25):</span>"in my calculation.</span></div>
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<span style="font-family:monospace">The error I am obtained is :</span></div>
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<span style="font-family:monospace"><br class="ContentPasted0">
</span></div>
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<span style="font-family:monospace" class="ContentPasted1"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"></span><br class="ContentPasted1">
Representation 23 2 modes - To be done <br class="ContentPasted1">
<br class="ContentPasted1">
Representation 24 2 modes - To be done <br class="ContentPasted1">
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<br class="ContentPasted1">
<br class="ContentPasted1">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% <br class="ContentPasted1">
Error in routine davcio (25): <br class="ContentPasted1">
</span></div>
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<span style="font-family:monospace" class="ContentPasted1"> error writing file "GWW/TiO2.prd1"
<br class="ContentPasted1">
</span></div>
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<span style="font-family:monospace" class="ContentPasted1">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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<br class="ContentPasted1">
stopping ...<br class="ContentPasted1">
<br class="ContentPasted1">
</span>Below is my input data after scf:</div>
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<span style="font-family:monospace" class="ContentPasted2 ContentPasted3 ContentPasted4">calculation of head
<br class="ContentPasted2 ContentPasted3 ContentPasted4">
&inputph <br class="ContentPasted2 ContentPasted3 ContentPasted4">
trans=.false. <br class="ContentPasted2 ContentPasted3 ContentPasted4">
l_head=.true. <br class="ContentPasted2 ContentPasted3 ContentPasted4">
tr2_ph=1.d-4, <br class="ContentPasted2 ContentPasted3 ContentPasted4">
prefix='TiO2', <br class="ContentPasted2 ContentPasted3 ContentPasted4">
omega_gauss=20.0 <br class="ContentPasted2 ContentPasted3 ContentPasted4">
n_gauss=97 <br class="ContentPasted2 ContentPasted3 ContentPasted4">
grid_type=5 <br class="ContentPasted2 ContentPasted3 ContentPasted4">
second_grid_i=1 <br class="ContentPasted2 ContentPasted3 ContentPasted4">
second_grid_n=10 <br class="ContentPasted2 ContentPasted3 ContentPasted4">
niter_ph=1 <br class="ContentPasted2 ContentPasted3 ContentPasted4">
nsteps_lanczos=30 <br class="ContentPasted2 ContentPasted3 ContentPasted4">
outdir='/GWW/TiO2/' <br class="ContentPasted2 ContentPasted3 ContentPasted4">
/</span><br>
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<span style="font-size:12pt"></span>
<div style="font-size:12pt"><span style="font-family:monospace" class="ContentPasted2 ContentPasted3"><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);" class="ContentPasted2 ContentPasted3"><br>
</span></span></div>
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The file <span style="font-family:monospace" class="ContentPasted1 ContentPasted5">
TiO2.prd1 to <span><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted6">TiO2.prd48
</span>already exists.<br class="ContentPasted6">
</span></span></div>
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I used the development version 7.2.</div>
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I am looking forward to any suggestion.</div>
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Kind regards</div>
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Albert</div>
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Cape Breton University<br>
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