<div dir="ltr"><font face="verdana, sans-serif">Hi Michal,<br><br><span class="gmail_default" style="">></span>you can enter ONLY the symmetry independent atoms<span class="gmail_default" style=""> </span><span style="color:rgb(0,0,0);white-space:pre-wrap">... Othervise QE will generate the atoms based on symetry<span class="gmail_default" style="font-family:verdana,sans-serif"> </span></span><span style="color:rgb(0,0,0);white-space:pre-wrap">multiple times = overlap.</span><span class="gmail_default" style=""></span></font><div><span style="font-family:verdana,sans-serif"><br></span></div><div><span style="font-family:verdana,sans-serif"><span class="gmail_default" style="font-family:verdana,sans-serif">I think I have been using the </span></span><font face="verdana, sans-serif">symmetry independent atoms</font><span class="gmail_default" style="font-family:verdana,sans-serif"> that I modelled from VESTA </span><font face="verdana, sans-serif"><span class="gmail_default" style="">(by </span>Clicking the [Remove symmetry])<span class="gmail_default" style="font-family:verdana,sans-serif">. I might be wrong</span>.<span class="gmail_default" style="font-family:verdana,sans-serif"> Just for the clear understanding, do you want me to remove </span><span class="gmail_default" style="">the </span>redundant sites by clicking the [Remove
duplicate atoms]<span class="gmail_default" style="">, to avoid this </span></font><span style="font-family:verdana,sans-serif"><span class="gmail_default" style="font-family:verdana,sans-serif">overlap</span>?</span></div><div><span style="font-family:verdana,sans-serif"></span></div><div><font face="verdana, sans-serif">>If your supercell keep the original symetry it will work ...<br>>If your supercell does not have the original symmetry and it realy have<br>>P1 group, QE nor other code can keep the lattice parameters symmetric,<br>>becouse they must differ .... There is no forces/sg symmetry forcing the <br>>lattice parameters to keep original symmetry ... P1 is triclinic ...<br><br>Thank you very much for your comprehensive explanation.<br><br>>Can you please:<br>>1) Send me the starting structure in CIF format ?<br>>2) Send me the supercell you need to process in CIF format ?<br><br>I have attached them<span class="gmail_default" style="font-family:verdana,sans-serif"> (starting and 2x1x1 supercell files)</span> here for your kind perusal.<br><br>>In such case I can try our CIF -> QE conversion engine and see whatever I can<br>>generete what you need ....<br><br>Thank you very much, and I greatly value your efforts.</font><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="margin-top:0px;margin-bottom:0px"><pre style="background-color:transparent;font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><br></pre></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)"><span class="gmail_default" style="font-family:verdana,sans-serif"></span>Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif"><span lang="EN-US"><font color="#000000">National University of Ireland Galway,</font><font color="#3366ff"> </font></span></font><span style="color:rgb(0,0,0);font-family:verdana,sans-serif;background-color:transparent">Ireland</span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 9, 2022 at 11:44 AM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com">vivekppn@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><font face="verdana, sans-serif">Hi Michal,<br><br>Thank you very much for your suggestion. <br><br><i>>crystal_sg and correct space gropu nuber (space_group)<br>>Correct ibrav will be generated automatically , no need to eneter ...</i><br><br><br>The space group number of CaWO4 unit-cell<span class="gmail_default" style="font-family:verdana,sans-serif"> (</span></font>ICSD <span class="gmail_default" style="font-family:verdana,sans-serif">no</span>: 18135<font face="verdana, sans-serif"><span class="gmail_default">)</span> is 88 since it has I41/a space<span class="gmail_default">-</span>group<span class="gmail_default"></span>, <span class="gmail_default">but the </span>Space group number of CaWO4 supercell<span class="gmail_default" style="font-family:verdana,sans-serif"> (2x1x1)</span> is 1 as it has P1 space<span class="gmail_default">-</span>group name<span class="gmail_default" style="font-family:verdana,sans-serif"> (Note: I used VESTA tool make supercell)</span>. <span class="gmail_default">I tried with both the sapace-group numbers. I received </span><span class="gmail_default">an error called "</span></font>Error in routine check_atoms (1): atoms # 1 and # 62 overlap!<font face="verdana, sans-serif"><span class="gmail_default">" when I used space_group=88. I think this is because of the space-group changes when we make supercell from the CaWO4 unit-cell (using VESTA tool). </span></font></div><div dir="ltr"><div><font face="verdana, sans-serif"><span class="gmail_default" style="font-family:verdana,sans-serif"><br></span></font></div><div><span style="font-family:verdana,sans-serif"><span class="gmail_default" style="font-family:verdana,sans-serif">In v6.4.1, </span>I used space<span class="gmail_default" style="font-family:verdana,sans-serif">_</span>group<span class="gmail_default" style="font-family:verdana,sans-serif">=</span><span class="gmail_default" style="font-family:verdana,sans-serif">1 for the calculation but again</span></span><span style="font-family:verdana,sans-serif"> symmetry <span class="gmail_default" style="font-family:verdana,sans-serif">of the supercell </span>changes<span class="gmail_default" style="font-family:verdana,sans-serif"> (a</span></span><span style="font-family:verdana,sans-serif">≠<span class="gmail_default" style="font-family:verdana,sans-serif">b</span></span><span class="gmail_default" style="font-family:verdana,sans-serif">)</span><span style="font-family:verdana,sans-serif">. I have included my input for your reference.</span></div><div><div><font face="verdana, sans-serif"><br><i>&control<br>calculation = 'vc-relax'<br>restart_mode = 'from_scratch'<br>prefix = 'CaWO4'<br>pseudo_dir = './'<br>outdir = './outCaWO4'<br>max_seconds = 3500,<br>/<br><br>&system<br>celldm(1) = 19.820415<br>celldm(2) = 0.500000000<br>celldm(3) = 1.084549393<br><b>space_group = 1</b><br>nat = 48<br>ntyp = 3<br>ecutwfc = 65.0<br>ecutrho = 780.0<br>occupations= 'smearing'<br>smearing= 'gaussian'<br>degauss= 0.02<br>/<br><br>&electrons<br>mixing_beta = 0.2,<br>conv_thr = 1.0d-6,<br>electron_maxstep = 50000,<br>/<br><br>&IONS<br>/<br><br>&cell<br>cell_factor = 3.0d0<br>/<br><br>ATOMIC_SPECIES<br> Ca 40.08 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF<br> W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF<br> O 16.00 O.pbe-n-rrkjus_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS <b>(crystal_sg)</b><br>Ca 0.000000000 0.250000000 0.625000000<br>Ca 0.500000000 0.250000000 0.625000000<br>Ca 0.000000000 0.750000000 0.375000000<br>Ca 0.500000000 0.750000000 0.375000000<br>Ca 0.250000000 0.750000000 0.125000000<br>Ca 0.750000000 0.750000000 0.125000000<br>Ca 0.250000000 0.250000000 0.875000000<br>Ca 0.750000000 0.250000000 0.875000000<br> W 0.000000000 0.250000000 0.125000000<br> W 0.500000000 0.250000000 0.125000000<br> W 0.000000000 0.750000000 0.875000000<br> W 0.500000000 0.750000000 0.875000000<br> W 0.250000000 0.750000000 0.625000000<br> W 0.750000000 0.750000000 0.625000000<br> W 0.250000000 0.250000000 0.375000000<br> W 0.750000000 0.250000000 0.375000000<br> O 0.074850000 0.009300000 0.209700003<br> O 0.574850023 0.009300000 0.209700003<br> O 0.425150007 0.990700006 0.790300012<br> O 0.925150037 0.990700006 0.790300012<br> O 0.175150007 0.990700006 0.709699988<br> O 0.675150037 0.990700006 0.709699988<br> O 0.324849993 0.009300000 0.290300012<br> O 0.824849963 0.009300000 0.290300012<br> O 0.370350003 0.399699986 0.459699988<br> O 0.870350003 0.399699986 0.459699988<br> O 0.129649997 0.600300014 0.540300012<br> O 0.629649997 0.600300014 0.540300012<br> O 0.379649997 0.600300014 0.959699988<br> O 0.879649997 0.600300014 0.959699988<br> O 0.120350003 0.399699986 0.040299997<br> O 0.620350003 0.399699986 0.040299997<br> O 0.324849993 0.509299994 0.709699988<br> O 0.824849963 0.509299994 0.709699988<br> O 0.175150007 0.490700006 0.290300012<br> O 0.675150037 0.490700006 0.290300012<br> O 0.425150007 0.490700006 0.209700003<br> O 0.925150037 0.490700006 0.209700003<br> O 0.074850000 0.509299994 0.790300012<br> O 0.574850023 0.509299994 0.790300012<br> O 0.120350003 0.899699986 0.959699988<br> O 0.620350003 0.899699986 0.959699988<br> O 0.379649997 0.100299999 0.040299997<br> O 0.879649997 0.100299999 0.040299997<br> O 0.129649997 0.100299999 0.459699988<br> O 0.629649997 0.100299999 0.459699988<br> O 0.370350003 0.899699986 0.540300012<br> O 0.870350003 0.899699986 0.540300012<br><br>K_POINTS AUTOMATIC<br>2 2 2 1 1 1 </i></font><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent;color:rgb(0,0,0);font-family:"times new roman",serif"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)"><span class="gmail_default" style="font-family:verdana,sans-serif">Can anyone please explain why my system 'CaWO4 supercell' keep on changing its symmetry and why I am not able to control it?</span></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)"><span class="gmail_default" style="font-family:verdana,sans-serif"><br></span></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)"><span class="gmail_default" style="font-family:verdana,sans-serif">Thanks in advance.</span></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)"><span class="gmail_default" style="font-family:verdana,sans-serif"> </span><br></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif"><span lang="EN-US"><font color="#000000">National University of Ireland Galway,</font><font color="#3366ff"> </font></span></font><span style="color:rgb(0,0,0);font-family:verdana,sans-serif;background-color:transparent">Ireland</span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br></div></div></div></div></div></div></div></div></div></div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 7, 2022 at 3:47 PM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank">vivekppn@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><font face="verdana, sans-serif">Hi Lorenzo,<br clear="all"></font></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">$</span>scan_ibrav.x</font></div>
<div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">I tried it on my machine, and it printed exactly the same as your prior message. </font><br></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">I received the following cell parameter values when I run the calculation with these tags such as <span style="color:rgb(0,0,0);white-space:pre-wrap">ibrav = 8, </span><span style="color:rgb(0,0,0);white-space:pre-wrap">celldm( 1) = 19.820415000, </span><span style="color:rgb(0,0,0);white-space:pre-wrap">celldm( 2) = 0.500000000, and </span><span style="color:rgb(0,0,0);white-space:pre-wrap">celldm( 3) = 1.084549393.</span></font></div><div><span style="color:rgb(0,0,0);white-space:pre-wrap"><font face="verdana, sans-serif"><br></font></span></div>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i>CELL_PARAMETERS (alat= 19.82041500)</i></font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>1.013661333 <span> </span>0.000011180<span> </span>-0.000000334</i></font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>0.000005590 <span> </span>0.506839078 <span> </span>0.000000525</i></font></span></p>
<div><font face="verdana, sans-serif"><i><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">-0.000000363 </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">0.000001138 </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">1.097952283</span></i></font></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">And also I received the following cell parameter values when I run the calculation with these tags such as <span style="color:rgb(0,0,0);white-space:pre-wrap">ibrav = 8, </span><span style="color:rgb(0,0,0);white-space:pre-wrap">celldm( 1) = 19.820415000, </span><span style="color:rgb(0,0,0);white-space:pre-wrap">celldm( 2) = 0.500000000, </span><span style="color:rgb(0,0,0);white-space:pre-wrap">celldm( 3) = 1.084549393, and <b>cell_dofree = 'ibrav' </b>(Note: I included cell_dofree here because </span></font><span style="color:rgb(0,0,0);white-space:pre-wrap"><font face="verdana, sans-serif">ibrav>0</font></span><span style="color:rgb(0,0,0);white-space:pre-wrap;font-family:verdana,sans-serif">).</span></div><div><font face="verdana, sans-serif"><br></font></div>
<p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i>ibrav =<span> </span>8</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>celldm(1) = <span> </span>20.00638452</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>celldm(2) =<span> </span>0.50013749</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>celldm(3) =<span> </span>1.08713582</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i>Input lattice vectors:</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>1.00938273 <span> </span>0.00000000 <span> </span>0.00000000</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>0.00000000 <span> </span>0.50483015 <span> </span>0.00000000</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>0.00000000 <span> </span>0.00000000 <span> </span>1.09733611</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i>New lattice vectors in INITIAL alat:</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>1.00938273 <span> </span>0.00000000 <span> </span>0.00000000</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>0.00000000 <span> </span>0.50483015 <span> </span>0.00000000</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>0.00000000 <span> </span>0.00000000 <span> </span>1.09733611</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i>New lattice vectors in NEW alat (for information only):</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>1.00000000 <span> </span>0.00000000 <span> </span>0.00000000</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>0.00000000 <span> </span>0.50013749 <span> </span>0.00000000</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>0.00000000 <span> </span>0.00000000 <span> </span>1.08713582</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i>Discrepancy in bohr = <span> </span>0.000000<span> </span>0.000000<span> </span>0.000000</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0);min-height:13px"><font face="verdana, sans-serif"><i><span style="font-variant-ligatures:no-common-ligatures"></span><br></i></font></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>bfgs converged in<span> </span>11 scf cycles and<span> </span>10 bfgs steps</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>(criteria: energy <<span> </span>1.0E-04 Ry, force <<span> </span>1.0E-03Ry/Bohr, cell <<span> </span>5.0E-01kbar)</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0);min-height:13px"><font face="verdana, sans-serif"><i><span style="font-variant-ligatures:no-common-ligatures"></span><br></i></font></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>End of BFGS Geometry Optimization</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0);min-height:13px"><font face="verdana, sans-serif"><i><span style="font-variant-ligatures:no-common-ligatures"></span><br></i></font></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>Final enthalpy = <span> </span>-2905.7085616081 Ry</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i>Begin final coordinates</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>new unit-cell volume = <span> </span>4353.90605 a.u.^3 ( <span> </span>645.18230 Ang^3 )</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><span> </span>density =<span> </span>5.92828 g/cm^3</i></font></span></p><p style="margin:0px;font-variant:normal;font-weight:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0);min-height:13px"><font face="verdana, sans-serif"><i><span style="font-variant-ligatures:no-common-ligatures"></span><br></i></font></p><p style="margin:0px;font-variant:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><b>CELL_PARAMETERS (alat= 19.82041500)</b></i></font></span></p><p style="margin:0px;font-variant:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><b><span> </span>1.009382726 <span> </span>0.000000000 <span> </span>0.000000000</b></i></font></span></p><p style="margin:0px;font-variant:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><b><span> </span>0.000000000 <span> </span>0.504830148 <span> </span>0.000000000</b></i></font></span></p><p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)">
</p><p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="verdana, sans-serif"><i><b><span> </span>0.000000000 <span> </span>0.000000000 <span> </span>1.097336114</b></i></font></span></p><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent;color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif">Still I don't get the Tetragonal crystal structure of CaWO4, it <span class="gmail_default" style="font-family:verdana,sans-serif">only </span>gives the lattice parameter values a=5.291688 ang and b=5.293143 ang (a≠b).</font><span style="background-color:transparent;color:rgb(0,0,0)"><font face="verdana, sans-serif"><span class="gmail_default"> Note: </span></font></span><font face="verdana, sans-serif">Tetrahedra CaWO4 Unit-cell was used to make this CaWO4 supercell.<span class="gmail_default" style="font-family:verdana,sans-serif"> </span></font><span style="background-color:transparent;font-family:verdana,sans-serif">Is there any other way to relax CaWO4's structure without affecting its symmetry? </span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span class="gmail_default" style="font-family:verdana,sans-serif">And also </span>I'm not sure why ibrav = 8 is required if CaWO4 has a tetragonal crystal structure. Because ibrav = 8 for Orthorhombic is described in the QE-input description.<span class="gmail_default" style="font-family:verdana,sans-serif"> </span>It would be great if you could explain this to me.<span class="gmail_default" style="font-family:verdana,sans-serif"></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="font-family:verdana,sans-serif;background-color:transparent"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="font-family:verdana,sans-serif;background-color:transparent"><span class="gmail_default" style="font-family:verdana,sans-serif">Thank you very much in advance.</span></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)"><br></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">National University of Ireland Galway</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Ireland</font></span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br><br></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 3, 2022 at 3:55 PM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank">vivekppn@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><font face="verdana, sans-serif">Hi Lorenzo,<br></font><div><font face="verdana, sans-serif"><span class="gmail_default" style="font-family:verdana,sans-serif"> </span><br></font><div><font face="verdana, sans-serif">Thank you very much for your response.</font></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">Sorry for the earlier message. I did not get notified o<span class="gmail_default" style="font-family:verdana,sans-serif">n</span> this.<br><br>>$ ~/espresso.BASE/PW/tools/scan_ibrav.x<br><br>Yes, I will get used to it on this.<br><br>As per your suggestion, I will use the following values for my calculation and let you know the results.</font></div><div><font face="verdana, sans-serif"><br></font></div><div><pre style="white-space:pre-wrap;color:rgb(0,0,0)">ibrav = 8
celldm( 1) = 19.820415000
celldm( 2) = 0.500000000
celldm( 3) = 1.084549393
at1 19.820415 0.000000 0.000000
at2 0.000000 9.910207 0.000000
at3 0.000000 0.000000 21.496219</pre><font face="verdana, sans-serif"><br>Thanks <span class="gmail_default" style="font-family:verdana,sans-serif">a </span>million.</font><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent;color:rgb(0,0,0);font-family:"times new roman",serif"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Room 2053</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">National University of Ireland Galway</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Ireland</font></span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 3, 2022 at 2:05 PM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank">vivekppn@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div style="font-family:verdana,sans-serif">Hello Everyone,<br clear="all"></div><div style="font-family:verdana,sans-serif"><br></div><div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;color:black"><font face="verdana, sans-serif">I could not solve this issue even after trying with v6.8 (the older version was v6.4.1). Still, the CaWO4 (2x1x1 supercell) changes its symmetry from <span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;color:inherit">Tetragonal to Orthorhombic while doing structural relaxation. Even I tried with multiple different input parameters.</span></font></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;color:black"><font face="verdana, sans-serif"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;color:inherit"><br></span></font></div><div style="margin:0px;padding:0px;border:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;color:black"><font face="verdana, sans-serif"><span style="margin:0px;padding:0px;border:0px;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline;color:inherit">Can I get any suggestions regarding this, please? </span></font></div></div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent;color:rgb(0,0,0);font-family:"times new roman",serif"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Room 2053</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">National University of Ireland Galway</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Ireland</font></span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 1, 2022 at 12:52 PM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank">vivekppn@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div style="color:rgb(0,0,0);font-size:12px"><font><font face="verdana, sans-serif">Hello Everyone,</font><br><br></font><font face="verdana, sans-serif">I'm bringing attention to a topic that has previously been discussed in this forum.<font> </font><span style="font-size:small;color:rgb(34,34,34)">I too faced the</span></font><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"> same type of problem </span><span style="font-family:verdana,sans-serif">when I try to do structural relaxation for CaWO4 (2x1x1 supercell), that its crystal structure changed from Tetragonal to Orthorhombic. I tried all the following forum's suggestions to get rid of this problem. </span></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><span style="font-family:verdana,sans-serif"><br></span></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><span style="font-family:verdana,sans-serif">As per their suggestion, I tried using the following tags in my input file,</span></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><br><i>>ion_dynamics = 'damp'<br>>and<br>>cell_dynamics = "damp-pr"<br>>which should respect the constraint.</i><br><br>And also I tried using <i>cell_dofree=‘ibrav'</i>. but still lattice parameter values a and b are not the same. Still, its structure changes from Tetragonal to Orthorhombic.<br><br><i>>You can open Modules/cell_base.f90 and at line 84 change<br>>LOGICAL :: enforce_ibrav = .FALSE.! True if ibrav ...<br>>to<br>>LOGICAL :: enforce_ibrav = .TRUE.! True if ibrav ...<br>>(do not forget to recompile pw.x) to use cell_dofree="ibrav" together with any >other cell_dofree</i><br><br>Since I'm utilizing the Government's supercomputer cluster, I'm not sure how I'd make these adjustments to the QE code. Can I get your suggestion regarding this?<br><br><i>>Should be present in the available patches for v.6.4.1: file<br>backports-6.4.1.diff<br></i></font><pre style="white-space:pre-wrap;font-family:courier,"courier new",monospace;font-size:14px;margin-top:0px;margin-bottom:0px"><<a rel="nofollow" href="https://github.com/QEF/q-e/releases/download/qe-6.4.1/backports-6.4.1.diff" style="color:rgb(57,115,66);outline:0px" target="_blank">https://github.com/QEF/q-e/releases/download/qe-6.4.1/backports-6.4.1.diff</a>>
in <a rel="nofollow" href="https://github.com/QEF/q-e/releases" style="color:rgb(0,80,150)" target="_blank">https://github.com/QEF/q-e/releases</a></pre><font face="verdana, sans-serif"><br>Could you please advise me on how to proceed with this link?</font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><br></font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif">I have included calculations input and output for your perusal.</font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><br></font></div><div style="font-family:Arial,Helvetica,sans-serif;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif">If you could share your thoughts on this issue, that would be quite helpful.</font><font style="font-family:Helvetica"><br></font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><br></font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><b>Input:</b></font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">&control</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">calculation = 'vc-relax'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">restart_mode = 'restart'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">prefix = 'CaWO4'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">tstress = .true.</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">tprnfor = .true.</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">pseudo_dir = './'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">outdir = './outCaWO4'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">wf_collect=.true.</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">forc_conv_thr = 1d-4</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">etot_conv_thr = 1D-4</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">!disk_io = 'medium'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">max_seconds = 7200,</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">/</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">&system</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ibrav = 0</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b>celldm(1) = 19.820415</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">nat = 48</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ntyp = 3</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ecutwfc = 65.0</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ecutrho = 780.0</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">occupations= 'smearing'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">smearing= 'gaussian'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">degauss= 0.02</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">/</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">&electrons</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">mixing_beta = 0.2,</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">conv_thr = 1.0d-6,</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">electron_maxstep = 50000,</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">/</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">&IONS</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b>ion_dynamics = 'damp'</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">/</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">&cell</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">cell_factor = 3.0d0</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b>cell_dynamics = 'damp-pr'</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">!cell_dofree= 'ibrav'</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">/</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Ca 40.08 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 16.00 O.pbe-n-rrkjus_psl.1.0.0.UPF</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b>CELL_PARAMETERS (alat)</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b> 1.0000000000 0.0000000000 0.0000000000</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b> 0.0000000000 0.4999999999 0.0000000000</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b> 0.0000000000 0.0000000000 1.0845493931</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS (crystal)</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.000000000 0.250000000 0.625000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.500000000 0.250000000 0.625000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.000000000 0.750000000 0.375000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.500000000 0.750000000 0.375000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.250000000 0.750000000 0.125000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.750000000 0.750000000 0.125000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.250000000 0.250000000 0.875000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.750000000 0.250000000 0.875000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.000000000 0.250000000 0.125000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.500000000 0.250000000 0.125000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.000000000 0.750000000 0.875000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.500000000 0.750000000 0.875000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.250000000 0.750000000 0.625000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.750000000 0.750000000 0.625000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.250000000 0.250000000 0.375000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> W 0.750000000 0.250000000 0.375000000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.074850000 0.009300000 0.209700003</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.574850023 0.009300000 0.209700003</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.425150007 0.990700006 0.790300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.925150037 0.990700006 0.790300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.175150007 0.990700006 0.709699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.675150037 0.990700006 0.709699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.324849993 0.009300000 0.290300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.824849963 0.009300000 0.290300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.370350003 0.399699986 0.459699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.870350003 0.399699986 0.459699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.129649997 0.600300014 0.540300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.629649997 0.600300014 0.540300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.379649997 0.600300014 0.959699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.879649997 0.600300014 0.959699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.120350003 0.399699986 0.040299997</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.620350003 0.399699986 0.040299997</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.324849993 0.509299994 0.709699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.824849963 0.509299994 0.709699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.175150007 0.490700006 0.290300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.675150037 0.490700006 0.290300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.425150007 0.490700006 0.209700003</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.925150037 0.490700006 0.209700003</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.074850000 0.509299994 0.790300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.574850023 0.509299994 0.790300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.120350003 0.899699986 0.959699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.620350003 0.899699986 0.959699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.379649997 0.100299999 0.040299997</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.879649997 0.100299999 0.040299997</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.129649997 0.100299999 0.459699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.629649997 0.100299999 0.459699988</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.370350003 0.899699986 0.540300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> O 0.870350003 0.899699986 0.540300012</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">K_POINTS AUTOMATIC</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">2 2 2 1 1 1</span></div></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><br></font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><b>Output (a scf loop from output file):</b></font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> atom 48 type 3 force = 0.00003185 -0.00002222 -0.00008890</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Total force = 0.000633 Total SCF correction = 0.000137</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> SCF correction compared to forces is large: reduce conv_thr to get better values</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Computing stress (Cartesian axis) and pressure</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> negative rho (up, down): 1.178E+00 0.000E+00</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> total stress (Ry/bohr**3) (kbar) P= 0.04</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> 0.00000050 -0.00000019 -0.00000004 0.07 -0.03 -0.01</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> -0.00000019 0.00000058 -0.00000002 -0.03 0.08 -0.00</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> -0.00000004 -0.00000002 -0.00000017 -0.01 -0.00 -0.02</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> number of scf cycles = 14</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> number of bfgs steps = 13</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> enthalpy old = -2905.7085634122 Ry</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> enthalpy new = -2905.7085638929 Ry</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> CASE: enthalpy_new < enthalpy_old</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> new trust radius = 0.0005206840 bohr</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">WARNING! With ibrav=0, cell_dofree='ibrav' does not have any effect.</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> new conv_thr = 0.0000000100 Ry</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> new unit-cell volume = 4353.65352 a.u.^3 ( 645.14488 Ang^3 )</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> density = 5.92862 g/cm^3</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b>CELL_PARAMETERS (alat= 19.82041500)</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b> 1.009431575 0.000035319 0.000001684</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b> 0.000017655 0.504836574 0.000001702</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><b> 0.000001845 0.000003719 1.097205402</b></span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS (crystal)</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.000001762 0.249997612 0.625000246</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.500002903 0.249995682 0.624999551</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca -0.000001762 0.750002388 0.374999754</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.499997097 0.750004318 0.375000449</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.249995760 0.750002886 0.125000569</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.749997044 0.750001219 0.124998286</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.250002956 0.249998781 0.875001714</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">Ca 0.750004240 0.249997114 0.874999431</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W -0.000007775 0.250005618 0.125011626</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W 0.499993856 0.250003532 0.125006749</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W 0.000007775 0.749994382 0.874988374</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W 0.500006144 0.749996468 0.874993251</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W 0.250000614 0.749987294 0.625009963</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W 0.750012640 0.750006266 0.625006514</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W 0.249987360 0.249993734 0.374993486</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">W 0.749999386 0.250012706 0.374990037</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.074741741 0.007038639 0.209937560</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.574740434 0.007045102 0.209936159</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.425259596 0.992954904 0.790063856</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.925258296 0.992961367 0.790062455</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.175252613 0.992959249 0.709941460</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.675260736 0.992953207 0.709933905</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.324739294 0.007046799 0.290066095</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.824747357 0.007040757 0.290058540</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.371508681 0.399412719 0.459931561</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.871509937 0.399409012 0.459929597</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.128490063 0.600590988 0.540070403</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.628491319 0.600587281 0.540068439</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.378491935 0.600589896 0.959931149</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.878493035 0.600590218 0.959930080</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.121506965 0.399409782 0.040069905</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.621508065 0.399410104 0.040068836</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.324753467 0.507030327 0.709936158</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.824758249 0.507031484 0.709937563</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.175241721 0.492968516 0.290062437</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.675246563 0.492969673 0.290063842</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.425243174 0.492974405 0.209938014</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.925241517 0.492963083 0.209937166</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.074758520 0.507036917 0.790062849</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.574756856 0.507025595 0.790062001</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.121518578 0.899409145 0.959930613</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.621518989 0.899409438 0.959931475</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.378481011 0.100590547 0.040068510</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.878481422 0.100590840 0.040069372</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.128480180 0.100591392 0.459933045</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.628486141 0.100588990 0.459929416</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.371513859 0.899410995 0.540070584</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">O 0.871519820 0.899408593 0.540066955</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Writing output data file CaWO4.save/</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> NEW-OLD atomic charge density approx. for the potential</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> negative rho (up, down): 1.178E+00 0.000E+00</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> extrapolated charge 384.00680, renormalised to 384.00000</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> total cpu time spent up to now is 3371.9 secs</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Self-consistent Calculation</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo;min-height:7px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> iteration # 1 ecut= 65.00 Ry beta= 0.20</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> Davidson diagonalization with overlap</span></div><div style="margin:0px;font-stretch:normal;font-size:6px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> ethr = 1.00E-06, avg # of iterations = 2.0</span></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif"><br></font></div><div style="font-family:Helvetica;color:rgb(0,0,0);font-size:12px"><font face="verdana, sans-serif">Thanks in advance.</font></div></div><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent;color:rgb(0,0,0);font-family:"times new roman",serif"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Room 2053</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">National University of Ireland Galway</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Ireland</font></span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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