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Hi All,
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<div class="">I recently want to calculate the electronic density of state. I already ran the scf calculation and nscf calculation. But when I was running dos.x, I will get </div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Error in routine dos (1):</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> reading dos namelist</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> stopping ...</span></div>
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<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">I had do some research about this error. It looks like my nameless is somehow wrong. But I don’t know which namelist I made mistake. Below are some namelists of my calculations.
I was using </span><span style="font-family: Menlo; font-size: 14px;" class="">Linux 3.10.0-862.11.6.el7.x86_64 x86_64
</span>system and vi editor to write files.</div>
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<div class="">I appreciate your help and thanks in advance.</div>
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<div class="">Best,</div>
<div class="">Yichen</div>
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<div class="">SCF calculation:</div>
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<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">&control</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">calculation = 'scf',</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">restart_mode='from_scratch',</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">prefix = 'Tungsten',</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">pseudo_dir = '/home/yqian1/Potentials/',</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">tstress = .true.</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">tprnfor = .true.</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 14px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">outdir = 'W_output/',</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">etot_conv_thr = 1.0D-5,</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">forc_conv_thr =1.0D-4,</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""><span style="font-family: Helvetica; font-size: 12px;" class="">NSCF calculation:</span></span></div>
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<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">&control</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">calculation = 'nscf',</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">prefix = 'Tungsten',</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">pseudo_dir = '/home/yqian1/Potentials/',</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">tstress = .true.</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">tprnfor = .true.</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">outdir = 'W_output/',</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">etot_conv_thr = 1.0D-5,</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">forc_conv_thr =1.0D-4,</span></div>
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<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> </span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">DOS calculation:</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">&dos </span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> prefix='Tungsten'</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> outdir='W_output/'</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> ngauss=1</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> degauss=1.5d-2</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> DeltaE=1.0d-2</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> fildos='Tungsten.dos'</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div>
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