<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div class="">Hi Stefano,</div>
<div class=""><br class="">
</div>
<div class="">Thank you for taking the time to answer my question. Would you happen to have an input file that works with lrpa=.true. for the calculation of the macroscopic dielectric constant?</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class=""><br class="">
</div>
<div class="">Vahid</div>
<div class=""><br class="">
</div>
<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Jun 30, 2017, at 1:54 AM, stefano de gironcoli <<a href="mailto:degironc@sissa.it" class="">degironc@sissa.it</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">because
somewhere in phq_readin</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class=""> trans
= trans .OR. ldisp</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">lrpa
is only valid for the calculation of the macroscopic dielectric<span class="Apple-converted-space"> </span></span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">constant,
not for the vibrational parts.</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">stefano</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">On
30/06/2017 01:06, Vahid Askarpour wrote:</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<blockquote type="cite" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
Dear QE Users,<br class="">
<br class="">
After a self consistent calculation, I used the following input to the ph.x code (qe-6.1) to calculate the dielectric constant at the RPA level using the lrpa tag.<br class="">
<br class="">
SnSe<br class="">
&inputph<br class="">
tr2_ph = 1.0d-16<br class="">
prefix = 'SnSe'<br class="">
amass(1) = 118.71<br class="">
amass(2) = 78.96<br class="">
ldisp = .true.<br class="">
epsil=.true.<br class="">
trans = .false.<br class="">
lrpa = .true.<br class="">
qplot = .true.<br class="">
outdir = './'<br class="">
alpha_mix(1)=0.3<br class="">
fildyn = 'SnSe.dyn'<br class="">
fildvscf = 'dvscf'<br class="">
/<br class="">
48<br class="">
0.0000000 0.0000000 0.0000000 0.0138889<br class="">
0.0000000 0.0000000 0.1666667 0.0277778<br class="">
0.0000000 0.0000000 0.3333333 0.0277778<br class="">
0.0000000 0.0000000 -0.5000000 0.0138889<br class="">
0.0000000 0.1666667 0.0000000 0.0277778<br class="">
0.0000000 0.1666667 0.1666667 0.0555556<br class="">
0.0000000 0.1666667 0.3333333 0.0555556<br class="">
0.0000000 0.1666667 -0.5000000 0.0277778<br class="">
0.0000000 0.3333333 0.0000000 0.0277778<br class="">
0.0000000 0.3333333 0.1666667 0.0555556<br class="">
0.0000000 0.3333333 0.3333333 0.0555556<br class="">
0.0000000 0.3333333 -0.5000000 0.0277778<br class="">
0.0000000 -0.5000000 0.0000000 0.0138889<br class="">
0.0000000 -0.5000000 0.1666667 0.0277778<br class="">
0.0000000 -0.5000000 0.3333333 0.0277778<br class="">
0.0000000 -0.5000000 -0.5000000 0.0138889<br class="">
0.2500000 0.0000000 0.0000000 0.0277778<br class="">
0.2500000 0.0000000 0.1666667 0.0555556<br class="">
0.2500000 0.0000000 0.3333333 0.0555556<br class="">
0.2500000 0.0000000 -0.5000000 0.0277778<br class="">
0.2500000 0.1666667 0.0000000 0.0555556<br class="">
0.2500000 0.1666667 0.1666667 0.1111111<br class="">
0.2500000 0.1666667 0.3333333 0.1111111<br class="">
0.2500000 0.1666667 -0.5000000 0.0555556<br class="">
0.2500000 0.3333333 0.0000000 0.0555556<br class="">
0.2500000 0.3333333 0.1666667 0.1111111<br class="">
0.2500000 0.3333333 0.3333333 0.1111111<br class="">
0.2500000 0.3333333 -0.5000000 0.0555556<br class="">
0.2500000 -0.5000000 0.0000000 0.0277778<br class="">
0.2500000 -0.5000000 0.1666667 0.0555556<br class="">
0.2500000 -0.5000000 0.3333333 0.0555556<br class="">
0.2500000 -0.5000000 -0.5000000 0.0277778<br class="">
-0.5000000 0.0000000 0.0000000 0.0138889<br class="">
-0.5000000 0.0000000 0.1666667 0.0277778<br class="">
-0.5000000 0.0000000 0.3333333 0.0277778<br class="">
-0.5000000 0.0000000 -0.5000000 0.0138889<br class="">
-0.5000000 0.1666667 0.0000000 0.0277778<br class="">
-0.5000000 0.1666667 0.1666667 0.0555556<br class="">
-0.5000000 0.1666667 0.3333333 0.0555556<br class="">
-0.5000000 0.1666667 -0.5000000 0.0277778<br class="">
-0.5000000 0.3333333 0.0000000 0.0277778<br class="">
-0.5000000 0.3333333 0.1666667 0.0555556<br class="">
-0.5000000 0.3333333 0.3333333 0.0555556<br class="">
-0.5000000 0.3333333 -0.5000000 0.0277778<br class="">
-0.5000000 -0.5000000 0.0000000 0.0138889<br class="">
-0.5000000 -0.5000000 0.1666667 0.0277778<br class="">
-0.5000000 -0.5000000 0.3333333 0.0277778<br class="">
-0.5000000 -0.5000000 -0.5000000 0.0138889<br class="">
<br class="">
I get the following error:<br class="">
<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<br class="">
task # 6 from phq_readin : error # 1<br class="">
only dielectric constant with lrpa or lnoloc<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<br class="">
I checked the phq_redin.f90 code and the error arises from the following line:<br class="">
<br class="">
IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', &<br class="">
'only dielectric constant with lrpa or lnoloc',1)<br class="">
<br class="">
Since I have set trans=.false., why am I getting this error? There must be something wrong with the input but no such error was reported to the Forum.<br class="">
<br class="">
Any suggestions would be appreciated.<br class="">
<br class="">
Thank you,<br class="">
<br class="">
Vahid<br class="">
<br class="">
Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada<br class="">
_______________________________________________<br class="">
Pw_forum mailing list<br class="">
<a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">
http://pwscf.org/mailman/listinfo/pw_forum<br class="">
</blockquote>
<br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Pw_forum
mailing list</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="mailto:Pw_forum@pwscf.org" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">Pw_forum@pwscf.org</a><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="http://pwscf.org/mailman/listinfo/pw_forum" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">http://pwscf.org/mailman/listinfo/pw_forum</a></div>
</blockquote>
</div>
<br class="">
</body>
</html>