For the First question:<br>Please read the scripts in QHA/Examples carefully, or you can just modify the scripts for your model.<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>        

</div><br><pre><br>At&nbsp;2011-07-13&nbsp;02:20:00，"Guntram&nbsp;Schmidt"&nbsp;&lt;guntram.schmidt@chemie.uni-halle.de&gt;&nbsp;wrote:

&gt;Dear&nbsp;All,

&gt;

&gt;i've&nbsp;two&nbsp;questions&nbsp;concerning&nbsp;the&nbsp;qha-code.

&gt;I'd&nbsp;like&nbsp;to&nbsp;calculate&nbsp;and&nbsp;compare&nbsp;the&nbsp;Free&nbsp;Energy&nbsp;(=&nbsp;Gibbs&nbsp;Energy,&nbsp;the&nbsp;

&gt;G=H-TS&nbsp;thing&nbsp;;-)&nbsp;)&nbsp;of&nbsp;two&nbsp;polymorphs&nbsp;of&nbsp;one&nbsp;molecule&nbsp;at&nbsp;room&nbsp;temperature.

&gt;QHA&nbsp;should&nbsp;do&nbsp;this,&nbsp;but&nbsp;I&nbsp;didn't&nbsp;find&nbsp;a&nbsp;documentation,&nbsp;how&nbsp;to&nbsp;use&nbsp;it.&nbsp;

&gt;The&nbsp;examples&nbsp;provided&nbsp;are&nbsp;not&nbsp;easy&nbsp;to&nbsp;follow,&nbsp;as&nbsp;I&nbsp;have&nbsp;very&nbsp;little&nbsp;

&gt;materials&nbsp;background.

&gt;

&gt;Is&nbsp;there&nbsp;anybody&nbsp;who&nbsp;could&nbsp;provide&nbsp;me&nbsp;a&nbsp;short&nbsp;step-by-step-guide&nbsp;on&nbsp;how&nbsp;

&gt;to&nbsp;do&nbsp;it?&nbsp;Looking&nbsp;through&nbsp;the&nbsp;examples&nbsp;is&nbsp;seems&nbsp;to&nbsp;be&nbsp;problematic&nbsp;to&nbsp;

&gt;have&nbsp;monoclinic&nbsp;or&nbsp;orthorhombic&nbsp;phases?

&gt;

&gt;Thanks!

&gt;

&gt;

&gt;

&gt;Second&nbsp;question&nbsp;is,&nbsp;how&nbsp;to&nbsp;compile&nbsp;this&nbsp;part&nbsp;of&nbsp;QE&nbsp;without&nbsp;having&nbsp;ifort?

&gt;I&nbsp;tried&nbsp;to&nbsp;symlink&nbsp;ifort&nbsp;to&nbsp;our&nbsp;mpifort&nbsp;-&nbsp;without&nbsp;success.

&gt;After&nbsp;the&nbsp;first&nbsp;compilations,&nbsp;I&nbsp;get

&gt;

&gt;"

&gt;The&nbsp;NOSTRICT&nbsp;option&nbsp;(default&nbsp;at&nbsp;OPT(3))&nbsp;has&nbsp;the&nbsp;potential&nbsp;to&nbsp;alter&nbsp;the&nbsp;

&gt;semantics&nbsp;of&nbsp;a&nbsp;program.&nbsp;&nbsp;Please&nbsp;refer&nbsp;to&nbsp;documentation&nbsp;on&nbsp;the&nbsp;

&gt;STRICT/NOSTRICT&nbsp;option&nbsp;for&nbsp;more&nbsp;information.

&gt;"

&gt;

&gt;warnings&nbsp;and&nbsp;then

&gt;

&gt;"

&gt;"Debye.f90",&nbsp;line&nbsp;18.0:&nbsp;1515-005&nbsp;(S)&nbsp;Continuation&nbsp;line&nbsp;is&nbsp;not&nbsp;permitted&nbsp;

&gt;at&nbsp;beginning&nbsp;of&nbsp;program&nbsp;or&nbsp;after&nbsp;INCLUDE,&nbsp;EJECT,&nbsp;@PROCESS&nbsp;statements&nbsp;or&nbsp;

&gt;comment&nbsp;directive.&nbsp;&nbsp;Line&nbsp;is&nbsp;ignored.

&gt;"

&gt;and&nbsp;so&nbsp;on...

&gt;

&gt;Any&nbsp;ideas?

&gt;

&gt;Thanks&nbsp;a&nbsp;lot,

&gt;Guntram

&gt;_______________________________________________

&gt;Pw_forum&nbsp;mailing&nbsp;list

&gt;Pw_forum@pwscf.org

&gt;http://www.democritos.it/mailman/listinfo/pw_forum

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