<div dir="ltr">Any one can tell me how to install QE on ubuntu running on virtual machine<br clear="all"><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">
<p style="line-height:normal;margin:0in 0in 0pt"><span style="color:rgb(0,0,255)"><span style="font-family:"Times New Roman",serif;font-size:12pt">Dr. Aniruddh Bahadur Yadav</span></span></p><p style="line-height:normal;margin:0in 0in 0pt"><span style="color:rgb(0,0,255)">Sr. Assistant Professor <br></span></p><p style="line-height:normal;margin:0in 0in 0pt"><span style="color:rgb(0,0,255)">Department of Electronics Communication Engineering <br></span></p><p style="margin:0in 0in 0pt"><span style="color:rgb(0,0,255)"><span style="font-family:arial,helvetica,sans-serif">Velagapudi Ramakrishna Siddhartha Engineering College</span><br style="margin:0px;padding:0px;font-family:arial,helvetica,sans-serif"><span style="font-family:arial,helvetica,sans-serif">(Autonomous) Kanuru , Vijayawada</span><br style="margin:0px;padding:0px;font-family:arial,helvetica,sans-serif"><span style="font-family:arial,helvetica,sans-serif">Andhra Pradesh - 520007,INDIA</span> </span></p></div></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 Fri, Nov 17, 2023 at 4:30 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</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">Send users mailing list submissions to<br>
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Today's Topics:<br>
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1. Error in routine seqopn after BFGS optimzation (Akhil g.nair)<br>
2. Parity check of wave function (Rameswar Bhattacharjee)<br>
<br>
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Message: 1<br>
Date: Thu, 16 Nov 2023 13:47:32 +0000 (UTC)<br>
From: "Akhil g.nair" <<a href="mailto:akhilg.nair@yahoo.in" target="_blank">akhilg.nair@yahoo.in</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Error in routine seqopn after BFGS optimzation<br>
Message-ID: <<a href="mailto:48632059.2544929.1700142452033@mail.yahoo.com" target="_blank">48632059.2544929.1700142452033@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Sir/Madam,<br>
I use an HPC Linux-based system for the QE calculation.<br>
Following is my input file:<br>
"&CONTROL? ? calculation? ?= "relax"? ? forc_conv_thr =? 1.00000e-03? ? max_seconds? ?=? 2.41920e+08? ? nstep? ? ? ? ?= 500? ? pseudo_dir? ? = "."? ? outdir? ? ? ? = "./"? ? restart_mode? = "from_scratch"/<br>
&SYSTEM? ? a? ? ? ? ? ? ? ? ? ? ? ? ?=? 1.02200e+01? ? c? ? ? ? ? ? ? ? ? ? ? ? ?=? 8.50000e+00? ? constrained_magnetization = "none"? ? degauss? ? ? ? ? ? ? ? ? ?=? 2.00000e-02? ? ecutrho? ? ? ? ? ? ? ? ? ?=? 6.37306e+02? ? ecutwfc? ? ? ? ? ? ? ? ? ?=? 7.08118e+01? ? ibrav? ? ? ? ? ? ? ? ? ? ?= 6? ? nat? ? ? ? ? ? ? ? ? ? ? ?= 96? ? nbnd? ? ? ? ? ? ? ? ? ? ? = 1344? ? nosym? ? ? ? ? ? ? ? ? ? ?= .TRUE.? ? noinv ? ? ? = .TRUE.? ? nspin? ? ? ? ? ? ? ? ? ? ?= 2? ? ntyp? ? ? ? ? ? ? ? ? ? ? = 2? ? occupations? ? ? ? ? ? ? ?= "smearing"? ? smearing? ? ? ? ? ? ? ? ? = "marzari-vanderbilt"? ? starting_magnetization(1) =? 0.00000e+00? ? starting_magnetization(2) =? 2.00000e-01? ? starting_magnetization(3) =? 0.00000e+00/<br>
&ELECTRONS? ? conv_thr? ? ? ? ?=? 1.00000e-06? ? diago_david_ndim = 4? ? diagonalization? = "david"? ? electron_maxstep = 500? ? mixing_beta? ? ? =? 2.00000e-01? ? mixing_mode? ? ? = "local-TF"? ? mixing_ndim? ? ? = 10? ? startingpot? ? ? = "atomic"? ? startingwfc? ? ? = "atomic+random"/<br>
&IONS? ? ion_dynamics = "bfgs"/<br>
K_POINTS {automatic}?3? 3? 3? 0 0 0<br>
ATOMIC_SPECIESFe? ? ?55.84500? Fe.upfB? ? ? 10.81100? B.upf<br>
ATOMIC_POSITIONS {crystal}Fe? ? ? 0.079050? ?0.329050? ?0.000000Fe? ? ? 0.420950? ?0.170950? ?0.000000..."<br>
<br>
After the completion of the BFGS optimization, it shows an error which reads;?"? ? ?Error in routine seqopn (90):? ? ?error opening ./pwscf.restart137<br>
"?Please help me in this regard.<br>
Thank youAkhilHBNI, INDIA<br>
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Message: 2<br>
Date: Fri, 17 Nov 2023 00:48:45 -0500<br>
From: Rameswar Bhattacharjee <<a href="mailto:rb1820@georgetown.edu" target="_blank">rb1820@georgetown.edu</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Parity check of wave function<br>
Message-ID: <<a href="mailto:4348640C-19AF-4F35-AFDC-C62E02828892@georgetown.edu" target="_blank">4348640C-19AF-4F35-AFDC-C62E02828892@georgetown.edu</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
Hi Everyone,<br>
I want to check the parity of wave function if it is +1 or -1. This information is needed to determine the topological nature of a system.<br>
<br>
Can anyone please let me know if this can be done in QE? Also if there are programs available for post processing for that, please suggest. <br>
<br>
Your suggestion would be highly appreciated.<br>
<br>
Thanks <br>
Rameswar <br>
Georgetown University <br>
Dept of Chemistry <br>
<br>
<br>
Sent from my iPhone<br>
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