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Thank you for your help Pietro, it is much appreciated!</div>
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I understand your point regarding the paw.txt not being used with other density files but I would just like to clarify that the purpose of me mixing them around is to show that the charge density from AIIDA is somewhat reliable while the paw.txt is not. In
the end, my goal is to be able to reproduce my original AIIDA results using the charge density and PAW from AIIDA, labelled (4) in the previous message, without the erroneous shift in the 3d orbitals.</div>
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I would also like to ask what the paw.txt file contains exactly. I tried searching the documentation but could not find anything about it. Perhaps with some knowledge of what it is, we could figure out a relatively cheap way to obtain the 'correct' paw.txt
file.</div>
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I have plotted the densities and they seem to agree quite well. For the pseudo charge density (rho_0) the max and mean absolute difference is 1e-4,3e-7. For the all-electron density the max and mean difference is 1e-3 and 3e-07. (Units are based on the standard
units output by pp.x)</div>
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<span style="display: inline-block;" class="_Entity _EType_OWALink _EId_OWALink_1 _EReadonly_1"><span><a href="https://1drv.ms/u/c/31EAFC1418138016/EeQPKrRI_IdHk8tmiaB4dtYBICNviyPdk_9nrd1xdiZUWw" rel="noopener noreferrer" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);" id="OLK_Beautified_11b2dffe-c0c6-ccab-445f-cb858fdcd8f9" class="OWAAutoLink eScj0 none" data-ogsc=""><img style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" class="suRDx" alt="" role="presentation" src="https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png">AIIDA_rho_0.cube</a></span></span></div>
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<span style="display: inline-block;" class="_Entity _EType_OWALink _EId_OWALink_3 _EReadonly_1"><span><a href="https://1drv.ms/u/c/31EAFC1418138016/ERPwtkg_xkVDjzWv9oTf5wsBjtqZ7uMg1xm_pTlWaNcZVg" rel="noopener noreferrer" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(244, 244, 244);" id="OLK_Beautified_0ae93f27-96c0-8dfe-b1fb-41835b9792dd" class="OWAAutoLink eScj0 none" data-ogsc=""><img style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" class="suRDx" alt="" role="presentation" src="https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png">pw.in</a></span></span></div>
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<span style="display: inline-block;" class="_Entity _EType_OWALink _EId_OWALink_4 _EReadonly_1"><span><a href="https://1drv.ms/u/c/31EAFC1418138016/ETKtZeRdpTZOuU6sRBxzhTsBuB-mVv_1Y7JMozgkJg2PBw" rel="noopener noreferrer" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);" id="OLK_Beautified_f8312235-2616-386b-e1da-1815b0fe1f52" class="OWAAutoLink eScj0 none" data-ogsc=""><img style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" class="suRDx" alt="" role="presentation" src="https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png">SCF_rho_0.cube</a></span></span></div>
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<span style="display: inline-block;" class="_Entity _EType_OWALink _EId_OWALink_5 _EReadonly_1"><span><a href="https://1drv.ms/u/c/31EAFC1418138016/EVYTjtPDECtBi16aOWXLjUcB1CkvTZg1JLbvNArA0DrDKw" rel="noopener noreferrer" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(244, 244, 244);" id="OLK_Beautified_625c15e1-f85e-64b2-61ae-92203e3b1f5e" class="OWAAutoLink eScj0 none" data-ogsc=""><img style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" class="suRDx" alt="" role="presentation" src="https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png">SCF_rho_21.cube</a></span></span></div>
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Once again, thanks for your help,</div>
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How Wei Bin</div>
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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 Pietro Davide Delugas <pdelugas@sissa.it><br>
<b>Sent:</b> Wednesday, May 28, 2025 4:23 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Inconsistent paw.txt output from AIIDA and default Quantum Espresso</font>
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Hello</div>
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paw.txt is part of the SCF information of pw.x and shouldn't be used with other density files. It may be compatible with .dat files from the same calculation repeated, but there is a possibility that this does not happen.</div>
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Could you plot the pseudo charge density and the all-electron density in both cases? </div>
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Pietro</div>
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<div class="x_elementToProof" id="x_divRplyFwdMsg" dir="ltr"><span style="font-family:Calibri,sans-serif; font-size:11pt; color:rgb(0,0,0)"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Wei Bin How <howweibin@outlook.com><br>
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<b>Sent:</b> Wednesday, May 28, 2025 14:06<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Inconsistent paw.txt output from AIIDA and default Quantum Espresso</div>
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Dear all,</div>
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I am trying to perform a NSCF calculation with quantum espresso using the saved charge-density.dat and paw.txt from an AIIDA run, now with a higher number of bands (nbnd). For a number of calculations, the bands from the NSCF are consistent with the original
AIIDA SCF, except for the Ga 3d peak. Notably, there was a shift in the 3d peak to higher energy values. For reference, the Ga pseudo is Ga.pbesol-dn-kjpaw_psl.1.0.0.UPF, obtained from SSSP Efficiency 1.2.1. I ran a number of tests and decided that it is likely
an issue with the paw.txt</div>
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Test:</div>
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<div style="direction:ltr">Full SCF run with quantum espresso (Eigenvalue matches AIIDA initial run)</div>
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<div style="direction:ltr">NSCF run using the charge density and paw.txt of (1) (Eigenvalue matches AIIDA initial run)</div>
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<div style="direction:ltr">NSCF run using the charge density from AIIDA and paw.txt of (1) (Eigenvalue matches AIIDA run)</div>
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<div style="direction:ltr">NSCF run using the charge density from (1) and paw.txt of AIIDA (Shift in 3d peak to higher energy value)</div>
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I have also visually checked the paw.txt from AIIDA and quantum espresso and see that the values are different. I would like to ask if this is a known issue and if there are any suggestions on how to 'correct' the paw.txt file or fix the error?</div>
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Thanks,</div>
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How Wei Bin</div>
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EDMX PhD Student</div>
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EPFL</div>
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Switzerland</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><span style="font-family:Calibri,sans-serif; font-size:11pt; color:rgb(0,0,0)"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Wei Bin How <howweibin@outlook.com><br>
<b>Sent:</b> Wednesday, May 28, 2025 14:06<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Inconsistent paw.txt output from AIIDA and default Quantum Espresso</span>
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Dear all,</div>
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I am trying to perform a NSCF calculation with quantum espresso using the saved charge-density.dat and paw.txt from an AIIDA run, now with a higher number of bands (nbnd). For a number of calculations, the bands from the NSCF are consistent with the original
AIIDA SCF, except for the Ga 3d peak. Notably, there was a shift in the 3d peak to higher energy values. For reference, the Ga pseudo is Ga.pbesol-dn-kjpaw_psl.1.0.0.UPF, obtained from SSSP Efficiency 1.2.1. I ran a number of tests and decided that it is likely
an issue with the paw.txt</div>
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Test:</div>
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<div style="direction:ltr">Full SCF run with quantum espresso (Eigenvalue matches AIIDA initial run)</div>
</li><li style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); list-style-type:"2) "">
<div style="direction:ltr">NSCF run using the charge density and paw.txt of (1) (Eigenvalue matches AIIDA initial run)</div>
</li><li style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); list-style-type:"3) "">
<div style="direction:ltr">NSCF run using the charge density from AIIDA and paw.txt of (1) (Eigenvalue matches AIIDA run)</div>
</li><li style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); list-style-type:"4) "">
<div style="direction:ltr">NSCF run using the charge density from (1) and paw.txt of AIIDA (Shift in 3d peak to higher energy value)</div>
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I have also visually checked the paw.txt from AIIDA and quantum espresso and see that the values are different. I would like to ask if this is a known issue and if there are any suggestions on how to 'correct' the paw.txt file or fix the error?</div>
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Thanks,</div>
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How Wei Bin</div>
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EDMX PhD Student</div>
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EPFL</div>
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Switzerland</div>
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