[Pw_forum] phonon calculation with ultrasoft potentials
Dear espresso-users, I am calculating wurtzite CdSe with the PBE Vanderbilt pseudos provided by the pwscf page. Lattice constant is very good. I am using a cutoff of 50 Ry, (that is even far beyond convergence). When I try to calculate phonon frequencies, I obtain acoustic phonon at 30 and 90 cm^-1. And the higehst optical phonon is twice as it should be. This is my ph.x input file tr2_ph=1.0d-14, prefix='cdse', epsil=.true., amass(1)=112.4, amass(2)=78.96, fildyn='cdse.dynG', / 0.0 0.0 0.0 Maybe the electric field has to be included in the calculation, but I do not know how. Best Regards Marcel Mohr
[Pw_forum] QHA code, update your version
Dear users, Thanks Wen Yu a bug in the QHA code was found (it was due to copy and paste option, and I did not see this error). All users are welcomed to update the QHA code. Bests, Eyvaz. - Original Message From: Stefano Baroni <bar...@sissa.it> To: natorro at fisica.unam.mx Cc: pw_forum at pwscf.org Sent: Sunday, February 11, 2007 11:03:30 AM Subject: [Pw_forum] Re: About espresso on Mac with x86 Hi Carlos: I have not found any posts of yours in the forum. I think it does. I do not see any reasons why it shouldn't. If you have trouble installing espresso on mac os x, please report to the mailing list. Cheers Stefano On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote: Hello, I've been trying to compile espresso, and I've sent emails to the list but I haven't received any answer yet, just wanted to ask you if you know if it will compile well eventually on the mac with macos X with intel processors and fortran and c compilers from Intel. Thank you very much. Carlos L?pez --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html Need a quick answer? Get one in minutes from people who know. Ask your question on www.Answers.yahoo.com -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070211/b940d5f3/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: QHA_distribution.tar.gz Type: application/x-gzip Size: 16255 bytes Desc: not available Url : /pipermail/attachments/20070211/b940d5f3/attachment.bin
[Pw_forum] Re: About espresso on Mac with x86
On Sun, 11 Feb 2007, Malgorzata Wierzbowska wrote: dear gosia, [...] MW> I suspect that I have a hucker on this account and that MW> this hucker writes as amit76.india at gmail.com and/or that MW> this person (Amit Kumar) makes "jokes" writing AT LEAST AS: MW> amit76.india at gmail.com and jiaanyan at gmail.com sorry, i don't think that this was a hacker targetting you directly but a 'smart' trojan software trying to infect your machines. many programs that send out spam and viruses/trojan are trying hard to bypass all kinds of spam filters and security measures and try hard to make you 'look' at something or click on something to achieve their purposes. a simple measure to bypass (elementary) spam filters is to use addresses that are known to a user. e.g. a spammer 'harvests' addresses from a mailing list archive and then sends mails to subscribers looking as if they were sent from another subscriber of that mailing list. 'known people' are usually on a so-called whitelist and mails from them are not subjected to spam filtering. -> spammer 1, user 0 solution: use a smarter spam filter that combines multiple analysis methods and don't rely on simple heuristics or whitelists in you mail program. the downside, you need quite a long time and have to 'train' your spam filter well (i.e. you need to receive a lot of spam and non-spam mails). to give you a number: i receive usually between 50 and 100 (valid) mails each day and about twice as much spam. after about half a year of training spamassassin, only 10% of the incoming spam is presorted into the 'maybe spam' folder (based on its spam score) the rest scores so high that it is filed to /dev/null directly. ...and in the 'maybe spam' i have so far found 3 false positives (non-spam flagged as spam) which corresponds to roughly 0.1%. -> spammer 1, user 1000. ;-) onward to the mail not delivered message. this is another trick, usually used by virusses/trojans to infect your machine. they create an e-mail to an address that does not exist, use your email address as sender and go via a mailserver that employs a 'store-and-forward' strategy (i.e. most incoming mail servers at larger institutions or companies). now the mail protocol (SMTP) stipulates that a sender has to be notified of non-deliverable mail. if you can send e-mail directly to a machine, this will happen during the sending, however with an incoming mail relay server, the mail is first accepted assuming it is valid and then later the mail server finds it to be not deliverable and then the protocol demands that the mail is returned to the sender. since your address was given as sending address the returned mail goes to you and not the original sender. since it contains no direct information about the contents (i.e. you cannot tell if it is due to you mistyping an address) you open it click on the contents and - bingo - your machine is infected and most likely integrated into a 'botnet' to send spam or do other nasty stuff. you can also receive 'bounce' mails that are completely fake (i.e. send out like regular spam). sadly, there is little what you can do about this, since you may have to use the very same method to send out your own mails (and 'fake' your sending address, since your ip-number may be temporary, or you want to send mail from a generic address that does not correspond to an account on a machine.). text mode or webmail clients are usually a lower risk since they usually do not download separate or inline attachments without asking, and of course turning on display of the full mail headers (and understand what they mean) can help to identify this kind of junk. most of these mails are 'html enhanced', since html formatting makes it easier to hide the 'bad' parts of the mail. the only way to securely identify who sends you an e-mail is to use PGP signatures or something else (but that is too inconvenient for most and impossible from some). hope that clears up some matters. ciao, axel p.s.: sending mails with non-ascii characters and html-only formatting raises spam scoring immensely. so if you wonder why people do not respond to your mails, it may be that your mails get flagged (and discarded) as spam on a not so well trained spam filter... MW> Now, I understand, and strongly support, the request of MW> Prof. Nicola Marzari that everybody writing on pw-forum should give MW> the REAL NAME and the REAL ADDRESS. MW> MW> Best regards to all serious people, MW> MW> Malgorzata Wierzbowska MW> postdoc at Trieste University, Italy MW> (on pw-forum Gosia/wierzbom at ts.infn.it) -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
[Pw_forum] Re: About espresso on Mac with x86
On Sun, 11 Feb 2007, Stefano Baroni wrote: SB> Hi Carlos: SB> SB> I have not found any posts of yours in the forum. carlos, you have to be subscribed to the mailing list to be able to post and you have to post with the _identical_ e-mail address that you are subscribed with (you may have to explicitely configure this in your mail program). if you have to or want to use multiple addresses, you can try to subscribe multiple times and then disable delivery to all but one of the addresses (not elegant, but it works). SB> I think it does. I do not see any reasons why it shouldn't. SB> If you have trouble installing espresso on mac os x, please report to SB> the mailing list. SB> SB> Cheers SB> Stefano SB> SB> On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote: SB> SB> > Hello, I've been trying to compile espresso, and I've sent emails SB> > to the SB> > list but I haven't received any answer yet, just wanted to ask you if SB> > you know if it will compile well eventually on the mac with macos X SB> > with SB> > intel processors and fortran and c compilers from Intel. it has been done before. if i remember correctly, the topic has come up a couple of times before. please check out the mailing list archives. thanks. ciao, axel. SB> > SB> > Thank you very much. SB> > Carlos L?pez SB> SB> --- SB> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - SB> Trieste SB> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) SB> SB> Please, if possible, don't send me MS Word or PowerPoint attachments SB> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html SB> SB> SB> SB> -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 === If you make something idiot-proof, the universe creates a better idiot.
[Pw_forum] nicknames and personal identity in this mailing list
A proposal for a shared netiquette on this mailing list
Dear All,
a few times in the past, the question has been raised as to whether
nicknames and hidden personal identities should be allowed in this
mailing list. I would like to elaborate a little bit on this point,
in the hope to arrive at a shared netiquette.
Revealing one's own identity should be considered as a sign of
politeness and fairness to the other list members. I think it would
be wrong to enforce this policy, but I also believe that each of us
should make a serious effort to understand that it is far more
pleasant to talk and to write to a human being with a name and an
address, rather than to a virtual science-pal of whom one ignores
everything but the nickname. This would also enhance mutual
understanding and reinforce the feeling of this forum as a community.
This being said, I think that we should all respect those who, for
one reason or the other, prefer to stay anonymous: they will continue
to receive the same attention (or lack thereof ;-) as the other
"named" members.
Personal e-mails among list members, though, deserve a particular and
different attention. As one of the promoters of this mailing list, I
feel the responsability of making e-mail addresses of its list
members publicly available. I think that revealing one's own identity
should be considered as mandatory when addressing in private to
another list member. Particularly so, when the identity of the
addressee is publicly know. If the idenity of the addressee is
publicly known, hiding one's own identity in a private correspondence
is like placing an anonymous telephone call. You will all agree that
this is not a practice to be encouraged.
In conclusion: I do appreciate knowing the identity of my
correspondents, but I do not mind answering anonymous ("nicknamed")
requests on the mailing list. Anonymity in the private correspondence
among list members should instead be strongly discouraged, although,
of course, we cannot make anything to forbid it.
Many thanks for your patient reading of my thoughts.
Stefano Baroni
Professor of Physics
Scuola Internazionale Superiore di Studi Avanzati
Trieste
---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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[Pw_forum] Re: About espresso on Mac with x86
On Sun, 11 Feb 2007, Stefano Baroni wrote: Hi Carlos, Stefano and PW-users, I also have doubts about pw-forum. Last days (or even weeks) strange e-mail things happened to me and I suspect that: 1) either I have a hucker on my account and he/she is "interested" in pw-forum or is a member of pw-forum community 2) and/or one person makes stupid jokes and writes on pw-forum as many people from the accounts generated by gmail and/or yahoo. My suspicion is based on the fact that after I answered some questions on pw-forum a few people wrote directly to me, and at the end one of them knew what I am writing directly to the others -- normally this is impossible! Before Christmas I realized that I had a hucker on my SISSA account (in Trieste, Italy). I did not use this account for a long time - and I even did not know how to do this - but the administrator adviced me to keep there a forward to my recent account (for some publishing/journal reasons). One day I got a message from authomatic "Mail.delivery.service" that the mail which I send (in fact I did not send it) from wierzbom at sissa.it was not delivered to some strange address which I don't know (it was some love_something). After that I asked sissa administrators to close this account. I suspect that I have a hucker on this account and that this hucker writes as amit76.india at gmail.com and/or that this person (Amit Kumar) makes "jokes" writing AT LEAST AS: amit76.india at gmail.com and jiaanyan at gmail.com Now, I understand, and strongly support, the request of Prof. Nicola Marzari that everybody writing on pw-forum should give the REAL NAME and the REAL ADDRESS. Best regards to all serious people, Malgorzata Wierzbowska postdoc at Trieste University, Italy (on pw-forum Gosia/wierzbom at ts.infn.it) > Hi Carlos: > > I have not found any posts of yours in the forum. > I think it does. I do not see any reasons why it shouldn't. > If you have trouble installing espresso on mac os x, please report to the > mailing list. > > Cheers > Stefano > > On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote: > >> Hello, I've been trying to compile espresso, and I've sent emails to the >> list but I haven't received any answer yet, just wanted to ask you if >> you know if it will compile well eventually on the mac with macos X with >> intel processors and fortran and c compilers from Intel. >> >> Thank you very much. >> Carlos L?pez > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > >
[Pw_forum] Re: About espresso on Mac with x86
Hi Carlos: I have not found any posts of yours in the forum. I think it does. I do not see any reasons why it shouldn't. If you have trouble installing espresso on mac os x, please report to the mailing list. Cheers Stefano On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote: > Hello, I've been trying to compile espresso, and I've sent emails > to the > list but I haven't received any answer yet, just wanted to ask you if > you know if it will compile well eventually on the mac with macos X > with > intel processors and fortran and c compilers from Intel. > > Thank you very much. > Carlos L?pez --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070211/99fcf91a/attachment.htm
