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<p style="margin-top:0;margin-bottom:0">Dear Marzari Nicola,</p>
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<p style="margin-top:0;margin-bottom:0">Thank you so much for you quick reply.</p>
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<p style="margin-top:0;margin-bottom:0">Regards</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Marzari Nicola <nicola.marzari@epfl.ch><br>
<b>Sent:</b> Wednesday, July 25, 2018 3:12:48 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] PAW Pesudo Problems with Molecular Dynamics (cp.x)</font>
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It supports ultrasoft, but not paw.<br>
<br>
<div id="x_AppleMailSignature">Sent from a tiny keyboard... Contact info:
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<div><a href="http://theossrv1.epfl.ch/Main/Contact">http://theossrv1.epfl.ch/Main/Contact</a></div>
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<div><br>
On 25 Jul 2018, at 15:03, Nam Tran <<a href="mailto:vnt981@uowmail.edu.au">vnt981@uowmail.edu.au</a>> wrote:<br>
<br>
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Dear QE users,</p>
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<br>
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<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>
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<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>
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<br>
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Is this my mistakes or cp.x does not support PAW yet?</p>
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<br>
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I appreciate any help and recommendations<br>
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<br>
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Best Regards</p>
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<br>
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<p style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; font-size:16px">
Error</p>
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</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>
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<br>
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In put file for cp.x</div>
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<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>
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<div></div>
<br>
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<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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