<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" class="gmail_signature" data-smartmail="gmail_signature"><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">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 class="gmail_default" style="font-family:verdana,sans-serif">Hello Everyone,<br clear="all"></div><div class="gmail_default" style="font-family:verdana,sans-serif"><br></div><div class="gmail_default"><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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