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Dear QE users,</p>
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<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
I got some problems using PAW pesudo with Carl-Parrinalo Molecular Dynamics (cp.x) in Quantum Espresso. The program keeps saying "<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">PAW
not implemented". The errors and input files are attached below. </span></p>
<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"><br>
</span></p>
<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
This problem only occurs in cp.x, the same pseudo files just work fine with pw.x. I tried to change the pseudo into NORMCONS and cp.x works fines. </p>
<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
<br>
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<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Is this my mistakes or cp.x does not support PAW yet?</p>
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<br>
</p>
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I appreciate any help and recommendations<br>
</p>
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<br>
</p>
<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
Best Regards</p>
<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
<br>
</p>
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Error</p>
<p style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
</p>
<blockquote style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin: 0px 0px 0px 40px; border: none; padding: 0px;">
<div> %%%%%%%%%%%%%%%%%%%%%%%</div>
<div> task # 1</div>
<div> from readpp : error # 1</div>
<div> PAW not implemented</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%</div>
</blockquote>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
</div>
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<br>
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In put file for cp.x</div>
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<br>
</div>
<blockquote style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin: 0px 0px 0px 40px; border: none; padding: 0px;">
<div>&CONTROL</div>
<div> calculation='cp',</div>
<div> restart_mode = 'from_scratch',</div>
<div> iprint=100, </div>
<div> isave=100,</div>
<div> nstep =60000,</div>
<div> dt = 3.0,</div>
<div> ndr=90,</div>
<div> ndw=91,</div>
<div> outdir='/tmp/',</div>
<div> prefix='2L',</div>
<div> pseudo_dir='/home/qe_pseudopotential'</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav = 0,</div>
<div> nat = 2,</div>
<div> ntyp = 2,</div>
<div> ecutwfc=40.0,</div>
<div> ecutrho=160.0,</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> electron_dynamics='damp',</div>
<div> electron_damping=0.2,</div>
<div> ampre=0.01,</div>
<div> emass=400, emass_cutoff=3.,</div>
<div> orthogonalization = 'ortho',</div>
<div> ortho_max = 200,</div>
<div>/</div>
<div>&IONS</div>
<div> ion_dynamics='none',</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div>O 16 O.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div>B 20 B.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div><br>
</div>
<div>CELL_PARAMETERS angstrom</div>
<div>16.8320007324 0.0000000000 0.0000000000</div>
<div>0.0000000000 9.7100000381 0.0000000000</div>
<div>0.0000000000 0.0000000000 13.9499998093</div>
<div> </div>
<div>ATOMIC_POSITIONS angstrom</div>
<div> O<span style="white-space: pre;"> </span>1.338030642<span style="white-space: pre;">
</span>4.081015272<span style="white-space: pre;"> </span>3.206973616</div>
<div>B<span style="white-space: pre;"> </span>2.797063873<span style="white-space: pre;">
</span>4.851018143<span style="white-space: pre;"> </span>10.24503000</div>
</blockquote>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
<div></div>
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">In put file for pw.x</span><br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px;">
<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"><br>
</span></div>
<blockquote style="font-family: Calibri, Helvetica, sans-serif, serif, EmojiFont; font-size: 16px; margin: 0px 0px 0px 40px; border: none; padding: 0px;">
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">&CONTROL</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> calculation = 'relax',</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> restart_mode = 'from_scratch',</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> nstep = 500,<span style="white-space: pre;">
</span></span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> etot_conv_thr = 1.d-5,<span style="white-space: pre;">
</span></span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> forc_conv_thr = 1.d-4,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> outdir='/tmp/',</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> prefix='2L',</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> pseudo_dir='/home/qe_pseudopotential'</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">/</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">&SYSTEM</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> ibrav = 0,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> nat = 2,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> ntyp = 2,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> ecutwfc=40.0,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> ecutrho=160.0,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> occupations = "smearing",</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> smearing = 'mp',</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> degauss = 0.02,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">/</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">&ELECTRONS</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> electron_maxstep = 500,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> conv_thr =<span style="white-space: pre;">
</span>1.d-6</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> mixing_beta = 0.3D0,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> mixing_ndim = 8</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> mixing_mode='local-TF'</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">/</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">&IONS</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> ion_dynamics='bfgs',</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">/</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">ATOMIC_SPECIES</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">O 16 O.pbe-n-kjpaw_psl.1.0.0.UPF</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">B 20 B.pbe-n-kjpaw_psl.1.0.0.UPF</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">CELL_PARAMETERS angstrom</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">16.8320007324 0.0000000000 0.0000000000</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">0.0000000000 9.7100000381 0.0000000000</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">0.0000000000 0.0000000000 13.9499998093</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> </span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">ATOMIC_POSITIONS angstrom</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> O<span style="white-space: pre;">
</span>1.338030642<span style="white-space: pre;"> </span>4.081015272<span style="white-space: pre;">
</span>3.206973616</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">B<span style="white-space: pre;">
</span>2.797063873<span style="white-space: pre;"> </span>4.851018143<span style="white-space: pre;">
</span>10.24503000</span></div>
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