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<div class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;">Dear QE Community,</span></div>
<div style="text-align: left; text-indent: 0px; margin: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;">I am a beginner with QE and am trying to run a simple SCF
calculation for graphene. Below are two input files created for the same: </span></div>
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<span style="font-family: Menlo; font-size: 11px; color: black;">&CONTROL</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> calculation='scf'</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> prefix='G'</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> pseudo_dir='/cephyr/users/parpar/Vera/Example1-Graphene/C-PP'</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">/</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">&SYSTEM</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> ibrav=4</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> a=2.4623</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> c=10.0</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> nat=2</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> ntyp=1</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> ecutwfc=20.0</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> ecutrho=200.0</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">/</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">&ELECTRONS</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> conv_thr=1.0d-6</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">/</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px; min-height: 13px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"><br>
</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">ATOMIC_SPECIES</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px; min-height: 13px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"><br>
</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">ATOMIC_POSITIONS crystal</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> C 0.3333 0.6666 0.5000</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> C 0.6666 0.3333 0.5000</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"><br>
</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">K_POINTS automatic</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> 12 12 1 0 0 0</span></p>
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AND</span></div>
<div style="text-align: left; text-indent: 0px; margin: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;"><br>
</span></div>
<p style="text-align: left; text-indent: 0px; margin-top: 0px; margin-bottom: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;">&CONTROL</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> calculation='scf'</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> prefix='G'</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> pseudo_dir='/cephyr/users/parpar/Vera/Example1-Graphene/C-PP'</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">/</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;">&SYSTEM</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> ibrav=4</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> a=2.4623</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> c=10.0</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> nat=2</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> ntyp=1</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> ecutwfc=20.0</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> ecutrho=200.0</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">/</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;">&ELECTRONS</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> conv_thr=1.0d-6</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;">/</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px; min-height: 13px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"><br>
</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;">ATOMIC_SPECIES</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px; min-height: 13px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"><br>
</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;">ATOMIC_POSITIONS cystal</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> C 0.3333 0.6666 0.5000</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> C 0.6666 0.3333 0.5000</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px; min-height: 13px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"><br>
</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;">K_POINTS automatic</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"> 12 12 1 0 0 0</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;"><br>
</span></p>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;">end of input. In both cases, the output error is </span></p>
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<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;"><br>
</span></p>
<p style="text-align: left; text-indent: 0px; line-height: normal; margin: 0px;">
<span style="font-family: Menlo; font-size: 11px; color: black;">Error in routine read_cards (1):</span></p>
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<span style="font-family: Menlo; font-size: 11px; color: black;"> species C in ATOMIC_POSITIONS is nonexistent</span></p>
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I presume this is a simple syntax issue, however I am not able to fix it. Any help would be greatly appreciated. </span></div>
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</span></div>
<div style="text-align: left; text-indent: 0px; margin: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;">Best,</span></div>
<div style="text-align: left; text-indent: 0px; margin: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;">Parvathy, PhD</span></div>
<div style="text-align: left; text-indent: 0px; margin: 0px;" class="elementToProof">
<span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: black;">Chalmers University of Technology</span></div>
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