<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thank you for your response.</span></div><div><span><br></span></div><div><span>The version I was using was espresso-4.1.3. On which version did they start running an scf at the end of a vc-relax calculation?<br></span></div><div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Giuseppe Mattioli <giuseppe.mattioli@mlib.ism.cnr.it><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Wednesday, July 13, 2011 1:04 AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Using the outdir
from vc-relax<br></font><br><br>Which QE version are you using? The newest ones should perform an scf cycle at <br>the end of a vc-relax calculation, which should allow one to obtain <br>meaningful projwfc.x results.<br><br>On Tuesday 12 July 2011 22:41:40 Izaak Williamson wrote:<br>> Hello everyone,<br>><br>><br>> When I run a vc-relax calculations and attempt running projwfc, it does not<br>> give me the correct charge on the atoms. When I run projwfc on relax<br>> calculations (for the same system), however, it works fine. Is there a<br>> problem with vc-relax that is not allowing projwfc to work with its outdir<br>> files properly? Do I need to run an scf calculation on the vc-relax output<br>> before running projwfc?<br>><br>> Thanks for any help.<br><br><br><br>-- <br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ègaux en droits. Les
distinctions sociales<br>ne peuvent être fondèes que sur l'utilitè commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libertè,<br>la propriètè, la sùretè et la rèsistance à l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10 <br> I 00015 - Monterotondo Stazione (RM) <br> Tel + 39 06 90672836 - Fax +39 06 90672316 <br> E-mail: <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it"
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