<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Hello</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
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>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Could you plot the pseudo charge density and the all-electron density in both cases? </div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Pietro</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" id="appendonsend"></div>
<div class="elementToProof" id="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>
</span></div>
<div style="direction: ltr; font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<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>
<div style="direction: ltr;"> </div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear all,</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Test:</div>
<ol start="1" style="direction: ltr; margin-top: 0px; margin-bottom: 0px;" data-editing-info="{"applyListStyleFromLevel":false,"orderedStyleType":3}">
<li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); list-style-type: "1) ";">
<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>
</li></ol>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thanks,</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
How Wei Bin</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
EDMX PhD Student</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
EPFL</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Switzerland</div>
<div id="appendonsend"></div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<hr style="display: inline-block; width: 98%;">
<div id="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>
<div> </div>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear all,</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Test:</div>
<ol start="1" style="direction: ltr; margin-top: 0px; margin-bottom: 0px;" data-editing-info="{"applyListStyleFromLevel":false,"orderedStyleType":3}">
<li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); list-style-type: "1) ";">
<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>
</li></ol>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thanks,</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
How Wei Bin</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
EDMX PhD Student</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
EPFL</div>
<div style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Switzerland</div>
</body>
</html>