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<DIV style="FONT-SIZE: 13px; FONT-FAMILY: arial, helvetica, sans-serif"><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> "pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> pw_forum@pwscf.org<BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Wednesday, December 3, 2008 7:33:25 AM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Pw_forum Digest, Vol 18, Issue 5<BR></FONT><BR>Send Pw_forum mailing list submissions to<BR> <A href="mailto:pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A><BR><BR>To subscribe or unsubscribe via the World Wide Web, visit<BR> <A href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR>or, via email, send a message with subject or body 'help' to<BR> <A href="mailto:pw_forum-request@pwscf.org"
ymailto="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</A><BR><BR>You can reach the person managing the list at<BR> <A href="mailto:pw_forum-owner@pwscf.org" ymailto="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</A><BR><BR>When replying, please edit your Subject line so it is more specific<BR>than "Re: Contents of Pw_forum digest..."<BR><BR><BR>Today's Topics:<BR><BR> 1. Re: MnPd Bulk (Lorenzo Paulatto)<BR> 2. Error while writing to file (loc duong ding)<BR> 3. Re: Error while writing to file (Lorenzo Paulatto)<BR> 4. Re: Error while writing to file (Paolo Giannozzi)<BR> 5. Re: "charge is wrong" error in semiconductor slab calculation<BR> (Paolo Giannozzi)<BR> 6. Re: "charge is wrong" error in semiconductor slab calculation<BR> (J. J. Ramsey)<BR> 7. Re: smearing at zero K (Paolo
Giannozzi)<BR> 8. picking ref energies for GIPAW PP's (WILLIAM J BROUWER)<BR> 9. Re: Error while writing to file (Rafael Dias Menezes)<BR> 10. Re: Error while writing to file (Paolo Giannozzi)<BR> 11. Re: "charge is wrong" error in semiconductor slab calculation<BR> (J. J. Ramsey)<BR> 12. Re: "charge is wrong" error in semiconductor slab calculation<BR> (Paolo Giannozzi)<BR> 13. Re: "charge is wrong" error in semiconductor slab calculation<BR> (Eyvaz Isaev)<BR><BR><BR>----------------------------------------------------------------------<BR><BR>Message: 1<BR>Date: Wed, 03 Dec 2008 09:32:17 +0100<BR>From: Lorenzo Paulatto <<A href="mailto:paulatto@sissa.it" ymailto="mailto:paulatto@sissa.it">paulatto@sissa.it</A>><BR>Subject: Re: [Pw_forum] MnPd Bulk<BR>To: PWSCF Forum <<A
href="mailto:pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>Message-ID: <<A href="mailto:49364411.4040409@sissa.it" ymailto="mailto:49364411.4040409@sissa.it">49364411.4040409@sissa.it</A>><BR>Content-Type: text/plain; charset=ISO-8859-15<BR><BR>Salvador Meza Aguilar ha scritto:<BR>> Which is the problem? I attach the input files.<BR><BR>It is known that DFT, especially GGA, gives a (wrong) magnetic moment<BR>for Palladium bulk. It is also true that in order to reproduce the<BR>literature results I had to use a smearing smaller than you did (exactly<BR>half was barely sufficient).<BR><BR>-- <BR>Lorenzo Paulatto<BR>SISSA & DEMOCRITOS (Trieste)<BR>phone: +39 040 3787 511<BR>skype: paulatz<BR>www: <A href="http://people.sissa.it/~paulatto/" target=_blank>http://people.sissa.it/~paulatto/</A><BR><BR>Due to budget cuts approved by Italian Minister of Finance and Italian<BR>Minister "for"
Education, University and Research this may be the last<BR>email you receive from me.<BR><BR>Please send any future correspondence, possibly via pigeon, to<BR>mr. Lorenzo Paulatto<BR>under Roiano Railway Bridge - Pillar 2<BR>34136, Trieste<BR><BR>Donations in food, coins, booze and processor time are warmly welcome.<BR><BR><BR><BR><BR><BR> <BR>>-------------- next part --------------<BR>>An HTML attachment was scrubbed...<BR>>URL: <A href="http://www.democritos.it/pipermail/pw_forum/attachments/20081203/82805ee4/attachment-0001.htm" target=_blank>http://www.democritos.it/pipermail/pw_forum/attachments/20081203/82805ee4/attachment-0001.htm</A> <BR><BR>>------------------------------<BR><BR>>Message: 3<BR>>Date: Wed, 03 Dec 2008 14:03:55 +0100<BR>>From: Lorenzo Paulatto <<A href="mailto:paulatto@sissa.it" ymailto="mailto:paulatto@sissa.it">paulatto@sissa.it</A>><BR>>Subject: Re: [Pw_forum] Error
while writing to file<BR>>To: PWSCF Forum <<A href="mailto:pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>>Message-ID: <<A href="mailto:493683BB.8090408@sissa.it" ymailto="mailto:493683BB.8090408@sissa.it">493683BB.8090408@sissa.it</A>><BR>>Content-Type: text/plain; charset=ISO-8859-15<BR><BR>>loc duong ding ha scritto:<BR>>> from davcio : error # 10 <BR>>> error while writing to file<BR><BR>>It may be: disk is full, outdir does not exist, outdir exists but is not<BR>>a directory (i.e. it is a file) or, finally, you have changed the number<BR>>changed some parameter in the input (like wf_collect, or the number of<BR>>pools) without doing a bit of cleanup in your temporary files.<BR></DIV>
<DIV style="FONT-SIZE: 13px; FONT-FAMILY: arial, helvetica, sans-serif">I checked for all this factor. It can not solve the problem. <BR></DIV>
<DIV style="FONT-SIZE: 13px; FONT-FAMILY: arial, helvetica, sans-serif">>regards<BR><BR>-- <BR>>Lorenzo Paulatto<BR>>SISSA & DEMOCRITOS (Trieste)<BR>>phone: +39 040 3787 511<BR>>skype: paulatz<BR>>www: <A href="http://people.sissa.it/~paulatto/" target=_blank>http://people.sissa.it/~paulatto/</A><BR><BR>>Due to budget cuts approved by Italian Minister of Finance and Italian<BR>>Minister "for" Education, University and Research this may be the last<BR>>email you receive from me.<BR><BR>>Please send any future correspondence, possibly via pigeon, to<BR>>mr. Lorenzo Paulatto<BR>>under Roiano Railway Bridge - Pillar 2<BR>>34136, Trieste<BR><BR>>Donations in food, coins, booze and processor time are warmly welcome.<BR><BR><BR><BR><BR><BR>>------------------------------<BR><BR>>Message: 4<BR>>Date: Wed, 03 Dec 2008 14:13:52 +0100<BR>>From: Paolo Giannozzi <<A
href="mailto:giannozz@democritos.it" ymailto="mailto:giannozz@democritos.it">giannozz@democritos.it</A>><BR>>Subject: Re: [Pw_forum] Error while writing to file<BR>>To: PWSCF Forum <<A href="mailto:pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>>Message-ID: <<A href="mailto:49368610.1060505@democritos.it" ymailto="mailto:49368610.1060505@democritos.it">49368610.1060505@democritos.it</A>><BR>>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR><BR>>Lorenzo Paulatto wrote:<BR><BR>>> It may be: disk is full, outdir does not exist, outdir exists but is not<BR>>> a directory (i.e. it is a file) or, finally, you have changed the number<BR>>> changed some parameter in the input (like wf_collect, or the number of<BR>>> pools) without doing a bit of cleanup in your temporary files.<BR><BR>>it might also be related to the value of parameter
DIRECT_IO_FACTOR,<BR>>used in PW/diropn.f90:<BR><BR>>#if defined(__ALPHA)<BR>># define DIRECT_IO_FACTOR 2<BR>>#else<BR>># define DIRECT_IO_FACTOR 8<BR>>#end<BR> >!<BR> >! the record length in direct-access I/O is given by the number of<BR> > ! real*8 words times DIRECT_IO_FACTOR (may depend on the compiler)<BR> >!<BR>I had change the DIRECT_IO_FACTOR to 2 but the error has untill happened.<BR></DIV>
<DIV style="FONT-SIZE: 13px; FONT-FAMILY: arial, helvetica, sans-serif">>P.<BR>-- <BR>>Paolo Giannozzi, Democritos and University of Udine, Italy<BR><BR></DIV></DIV></div><br>
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