<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
span.DefaultFontHxMailStyle
{mso-style-name:"Default Font HxMail Style";
font-family:"Calibri",sans-serif;
color:windowtext;
font-weight:normal;
font-style:normal;
text-decoration:none none;}
span.gmail-m-704748173674001904defaultfonthxmailstyle
{mso-style-name:gmail-m_-704748173674001904defaultfonthxmailstyle;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Dear Pooja <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>I might not have understooo what you want to do. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Looking at your input it looks like you are not actually computing the energy of an isolated system, but instead the energy of <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>rocksalt CaO. In that case it is not isolated system, remove assume_isolated from the input, use sensible values for alat and the computation should converge. <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Pietro <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:poojavyas595@gmail.com">Pooja Vyas</a><br><b>Sent: </b>Saturday, June 27, 2020 11:56 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] Energy of isolated atom of CaO</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><div><p class=MsoNormal>I tried the way you suggested, tried replacing "relax" by "scf", however , I still face the same issue: No convergence even after 100 iterations. Following is the input file:</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>PS: I want to calculate isolated energy of CaO using example05/PW (i.e Martyna-Tuckerman) method.</p></div><div><p class=MsoNormal>#!/bin/sh<br><br>for a in 30<br>do<br><br>cat > ${a}.in << EOF<br>&CONTROL<br> calculation = 'relax'<br> prefix = "${a}",<br> pseudo_dir = "/home/userpooja/pv/cohesive/pseudo/",<br> outdir = "/home/userpooja/pv/cohesive/",<br>/<br>&SYSTEM<br> ibrav = 1,<br> celldm(1) = $a,<br> nat = 2,<br> ntyp = 2,<br> ecutwfc = 100.D0,<br> nbnd = 8<br> assume_isolated = 'martyna-tuckerman'<br>/<br>&ELECTRONS<br> conv_thr = 1.D-8,<br> mixing_beta = 0.7D0,<br> startingwfc = 'random'<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>Ca 40.078 Ca.pbe-nsp-van.UPF<br>O 15.999 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS <br>Ca 0.0 0.0 0.0<br>O 0.5 0.5 0.5<br>K_POINTS Gamma<br><br>EOF<br><br>mpirun -np 40 -machinefile x1 /apps/codes/qe/6.4/bin/pw.x < ${a}.in > ${a}.out<br>done</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Any kind of help is appreciated.</p></div><div><p class=MsoNormal>Thanks and Regards.</p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Fri, Jun 26, 2020 at 11:58 AM Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-right:0in'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'>Hello </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'>In ATOMIC_POSITIONS you need to specify the units that you are using for the coordinates, if you don’t put anything he program assumes alat units and puts the 2 atoms very far apart. </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'>If you actually wanted compute the two separated atoms specifying startingwfc=’random’ in the &electrons name list may help. In this case I would also chose calculation=’scf’ in &control. </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'>Regards - Pietro </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><div style='border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0in 0in 0in;border-color:currentcolor currentcolor'><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b>From: </b><a href="mailto:poojavyas595@gmail.com" target="_blank">Pooja Vyas</a><br><b>Sent: </b>Friday, June 26, 2020 8:12 AM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>[QE-users] Energy of isolated atom of CaO</p></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Dear users,</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>I want to calculate cohesive energy of CaO. I'm using cluster_example/PW which uses assume_isolated = 'martyna_tuckerman' . Following is my input script:</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>#!/bin/sh<br>for a in 30<br>do<br>cat > ${a}.in << EOF<br>&CONTROL<br> calculation = 'relax'<br> prefix = "${a}",<br> pseudo_dir = "/home/user/pv/cohesive/pseudo/",<br> outdir = "/home/user/pv/cohesive/",<br>/<br>&SYSTEM<br> ibrav = 1,<br> celldm(1) = $a,<br> nat = 2,<br> ntyp = 2,<br> ecutwfc = 100.D0,<br> assume_isolated = 'martyna-tuckerman'<br>/<br>&ELECTRONS<br> conv_thr = 1.D-8,<br> mixing_beta = 0.7D0,<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>Ca 40.078 Ca.pbe-nsp-van.UPF<br>O 15.999 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS <br>Ca 0.0 0.0 0.0<br>O 0.5 0.5 0.5<br>K_POINTS Gamma<br><br>EOF<br><br>mpirun -np 40 -machinefile x1 /apps/codes/qe/6.4/bin/pw.x < ${a}.in > ${a}.out<br>done<br>done</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>My lattice constant is around 8 a.u , so I assumed the box size to be 3 times of it. But when I run the script, the convergence was not achieved even after 100 iterations. Then I tried to take small box size of about 16 bohr. That too didn't work. Then I even tried reducing ecutwfc and mixing_beta..but same error was obtained. Can anyone suggest what can I do to resolve the issue?</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Any kind of help is appreciated.</p></div></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Thanks and regards.</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span class=gmail-m-704748173674001904defaultfonthxmailstyle><span style='font-size:12.0pt'> </span></span></p></div></div></blockquote></div><p class=MsoNormal style='margin-left:4.8pt'>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>