Hi Stefano, My nband value is 122 as my total number of atoms are 66 .of which 21 Hydrogen.And if I remove the option nelup and neldw, I got it as "too many bands are not converged" thus I increased my vaccum, however it still remains the same.
Thanks S On 9/11/09, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote: > > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: problem with charge density with xcrysden > (Stefano de Gironcoli) > 2. [Fwd: Re: problem with charge density with xcrysden] > (Gabriele Sclauzero) > 3. Re: input file for isolated atom (Paolo Giannozzi) > 4. K Points and Band structures (Shaptrishi Sharma) > 5. Re: K Points and Band structures (Lorenzo Paulatto) > 6. Re: K Points and Band structures (Stefano de Gironcoli) > 7. Problem in spin polarisation (Shaptrishi Sharma) > 8. Re: Problem in spin polarisation (Stefano de Gironcoli) > 9. Re: Problem in spin polarisation (Duy Le) > 10. Re: Problem in spin polarisation (Stefano de Gironcoli) > 11. Re: Problem in spin polarisation (Paolo Giannozzi) > 12. The low usage of CUPs (wangqj1) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 11 Sep 2009 11:57:37 +0200 > From: Stefano de Gironcoli <degironc at sissa.it> > Subject: Re: [Pw_forum] problem with charge density with xcrysden > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4AAA1F11.3000805 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > dear Dev Sharma > the xsf file with the DATAGRID field IS NOT the output of pp.x! > Rather its name needs to be specified in variable fileout in the &plot > namelist of your density.in input > Please read the documentation of pp.x code for the meaning of the > other variables. > HTH > > Stefano de Gironcoli - SISSA and DEMOCRITOS > > dev sharma wrote: > > hi 2 all, > > I am trying to plot the charge density with the XCrysden, but when i > > am opening's XSF(file--> open structure--> open XSF(xcryden structure > > file)) file , generated by my calculations, it is showing the > > structure of my system. And i am not getting the option tools--> > > DATA GRID as ready. Please help or advice ?? Thankful to all of you. > > What i did is listed below. > > I run my input file with command > > /home/physics/espresso-4.0.2/bin/pp.x <density.inp> density.xsf > > and inputs of density.in <http://density.in> are > > &inputpp > > prefix = 'yvo' > > outdir = '/home/physics/work/yvo/temp/', > > filplot = 'yvocharge' > > plot_num= 0 > > / > > &plot > > nfile = 1 > > filepp(1) = 'yvocharge' > > weight(1) = 1.0 > > iflag = 3 > > output_format = 5, > > / > > > > with regards, > > Dev Sharma, > > University of Delhi, > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 2 > Date: Fri, 11 Sep 2009 13:42:19 +0200 > From: Gabriele Sclauzero <sclauzer at sissa.it> > Subject: [Pw_forum] [Fwd: Re: problem with charge density with > xcrysden] > To: PWscf Mailing List <pw_forum at pwscf.org> > Message-ID: <4AAA379B.4070804 at sissa.it> > Content-Type: text/plain; charset=iso-8859-1; format=flowed > > Forwarding e-mail from Emine. So I guess it may be a compatibility issue. > > GS > > -------- Original Message -------- > Subject: Re: [Pw_forum] problem with charge density with xcrysden > Date: Fri, 11 Sep 2009 03:50:17 -0700 (PDT) > From: e kb <eminekb at yahoo.com> > To: sclauzer at sissa.it > > > > > The old version of xcrysden that i had didnt work with this line : > > DATAGRID_3D_UNKNOWN > but with this one: > > BEGIN_DATAGRID_3D_UNKNOWN > > I am not up to date on this but you can check it. > emine kucukbenli, SISSA, Italy > > > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > > > ------------------------------ > > Message: 3 > Date: Fri, 11 Sep 2009 13:44:13 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] input file for isolated atom > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <8F9E43BE-144C-4B5B-B984-327C99F59649 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Sep 11, 2009, at 10:36 , Prasenjit Ghosh wrote: > > > (a) while doing calculations for any zero dimensions > > you should always set nosym =.true. > > for Gamma-point calculations it shouldn't make any > difference > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > ------------------------------ > > Message: 4 > Date: Fri, 11 Sep 2009 12:45:43 +0100 > From: Shaptrishi Sharma <sh.shapt at gmail.com> > Subject: [Pw_forum] K Points and Band structures > To: pw_forum at pwscf.org > Message-ID: > <a8a0c4080909110445j1699c8d7hccc7aeb11d00be5b at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi QEs users, > > Can anybody please help me in understanding what are the k points ?? I have > read books a lot but its difficult to understand. > > And also how do we choose k points while performing a band structure > calculation in quantum espresso when we are having 330 atoms. > > Thanks > > S > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090911/54396d57/attachment-0001.htm > > ------------------------------ > > Message: 5 > Date: Fri, 11 Sep 2009 13:58:19 +0200 > From: "Lorenzo Paulatto" <paulatto at sissa.it> > Subject: Re: [Pw_forum] K Points and Band structures > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <op.uz3cvhgda8x26q at paulax> > Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes > > In data 11 settembre 2009 alle ore 13:45:43, Shaptrishi Sharma > <sh.shapt at gmail.com> ha scritto: > > > Can anybody please help me in understanding what are the k points ?? I > > have read books a lot but its difficult to understand. > > They are eigenvalues of the translation operator, T(R) where > R=n1*a1+n2*a2+n3*a3; a1,a2,a3 are the cell basis vectors and n1,n2,n3 > integer numbers. The eigenvectors are, of course, the Bloch wavefunctions. > > Because the hamiltonian is periodic it commutes with the translation > operator, you can diagonalize both the hamiltonian and the translation > operator at the same time. As a consequence each Bloch wavefunction has a > well-defined energy (hamiltonian's eigenvalue) and k-point (translation > eigenvalue). Using both eigenvalues you can classify the states without > ambiguity, except where the bands cross. > > > And also how do we choose k points while performing a band structure > > calculation in quantum espresso when we are having 330 atoms. > > It does not depend on the number of atoms. > > You have to test the convergence at fixed smearing. E.g. you choose a > smearing that's small enough for you, than you increase the number of > k-points until total energy converges. You may then try again for a > smaller/larger smearing and see if the results are consistent. > > I would advise starting with a smaller system, it would take ages to do it > on 330 atoms. Keep in mind that the number of k-points needed for an > accurate sampling is directly proportional to the size of the Brillouin > zone, hence inversely proportional to the size of the cell. > > E.g. if you estimate that 6x6x6 k-points converge a certain calculation > than 3x3x3 k-points will be converge a 2x2x2 supercell to exactly the same > level. > > Best regards > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > > > ------------------------------ > > Message: 6 > Date: Fri, 11 Sep 2009 13:59:05 +0200 > From: Stefano de Gironcoli <degironc at sissa.it> > Subject: Re: [Pw_forum] K Points and Band structures > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4AAA3B89.9020002 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Shaptrishi Sharma wrote: > > Hi QEs users, > > > > Can anybody please help me in understanding what are the k points ?? I > > have read books a lot but its difficult to understand. > Please ask to any solid state physicist nearby. > > > And also how do we choose k points while performing a band structure > > calculation in quantum espresso when we are having 330 atoms. > If you still have QE specific doubts after you have understood Bloch > theorem, Real and Reciprocal Space lattices, Brilloun Zone and the like > please formulate them again, trying to be specific. > > Thanks > > S > Please provide your affilaition. > > Best regards, > > Stefano de Gironcoli - SISSA and DEMOCRITOS > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 7 > Date: Fri, 11 Sep 2009 13:04:08 +0100 > From: Shaptrishi Sharma <sh.shapt at gmail.com> > Subject: [Pw_forum] Problem in spin polarisation > To: pw_forum at pwscf.org > Message-ID: > <a8a0c4080909110504l4e812201wc964e7f71fc4a2e9 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi QE users, > > In one of my previous mail, I have asked about the spin polarisation in a > sytem having odd number of electrons , (I have 21 hydrogen atoms in my > system ). > > As suggested I used nelup =11 and neldw = 10, however, it is showing me the > same error, as > > nelp out of range. > so what shall I do now?? > > Thanks > > SS > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090911/3cbc0c0c/attachment-0001.htm > > ------------------------------ > > Message: 8 > Date: Fri, 11 Sep 2009 14:05:20 +0200 > From: Stefano de Gironcoli <degironc at sissa.it> > Subject: Re: [Pw_forum] Problem in spin polarisation > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4AAA3D00.6020106 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > what is your value for nbnd ? > stefano > > Shaptrishi Sharma wrote: > > Hi QE users, > > > > In one of my previous mail, I have asked about the spin polarisation > > in a sytem having odd number of electrons , (I have 21 hydrogen atoms > > in my system ). > > > > As suggested I used nelup =11 and neldw = 10, however, it is showing > > me the same error, as > > > > nelp out of range. > > so what shall I do now?? > > > > Thanks > > > > SS > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 9 > Date: Fri, 11 Sep 2009 08:16:52 -0400 > From: Duy Le <ttduyle at gmail.com> > Subject: Re: [Pw_forum] Problem in spin polarisation > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <8974d3b20909110516p4f2a7201y58e38d3a36a9d4a7 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Add nelec to input > Please just reply instead of creating a new email starting with "In one of > my previous mail" so that all your emails and communications are ordered in > the same thread. > > :-) > > On Fri, Sep 11, 2009 at 8:05 AM, Stefano de Gironcoli <degironc at sissa.it > >wrote: > > > what is your value for nbnd ? > > stefano > > > > Shaptrishi Sharma wrote: > > > Hi QE users, > > > > > > In one of my previous mail, I have asked about the spin polarisation > > > in a sytem having odd number of electrons , (I have 21 hydrogen atoms > > > in my system ). > > > > > > As suggested I used nelup =11 and neldw = 10, however, it is showing > > > me the same error, as > > > > > > nelp out of range. > > > so what shall I do now?? > > > > > > Thanks > > > > > > SS > > > > > > > > > > ------------------------------------------------------------------------ > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090911/0d71a230/attachment-0001.htm > > ------------------------------ > > Message: 10 > Date: Fri, 11 Sep 2009 14:24:18 +0200 > From: Stefano de Gironcoli <degironc at sissa.it> > Subject: Re: [Pw_forum] Problem in spin polarisation > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4AAA4172.7020306 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > I think that in this case you need to explicitly specify also the value > for nelec because a test that 0<=nelup< =nelec > is performed before the default for nelec is calculated. > It should be fixed but it is not so straightforward as the default value > is presently defined much later. > stefano > > Shaptrishi Sharma wrote: > > Hi QE users, > > > > In one of my previous mail, I have asked about the spin polarisation > > in a sytem having odd number of electrons , (I have 21 hydrogen atoms > > in my system ). > > > > As suggested I used nelup =11 and neldw = 10, however, it is showing > > me the same error, as > > > > nelp out of range. > > so what shall I do now?? > > > > Thanks > > > > SS > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 11 > Date: Fri, 11 Sep 2009 14:35:30 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Problem in spin polarisation > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <6132C5CA-B5C3-413F-ACFD-E31C9269D719 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Sep 11, 2009, at 14:24 , Stefano de Gironcoli wrote: > > > It should be fixed > > or even better, removed, since there are alternative > and simpler methods to specify occupancies > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > ------------------------------ > > Message: 12 > Date: Fri, 11 Sep 2009 20:29:34 +0800 (CST) > From: wangqj1 <wangqj1 at 126.com> > Subject: [Pw_forum] The low usage of CUPs > To: pw_forum <pw_forum at pwscf.org> > Message-ID: > <29861561.516411252672174463.JavaMail.coremail at bj126app106.126.com > > > Content-Type: text/plain; charset="gbk" > > Dear pwscf users > I use 16 CPUs to run a job,but the usage of CPUs is very slow ,it as > like: > > Tasks: 179 total, 1 running, 178 sleeping, 0 stopped, 0 zombie > Cpu0 : 0.0%us, 4.8%sy, 0.0%ni, > 90.3%id, 0.3%wa, 0.0%hi, 4.5%si, 0.0%st > Cpu1 : 0.0%us, 1.0%sy, 0.0%ni, > 95.8%id, 3.3%wa, 0.0%hi, 0.0%si, 0.0%st > > Cpu2 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu3 : 0.7%us, 0.0%sy, 0.0%ni, > 99.0%id, 0.3%wa, 0.0%hi, 0.0%si, 0.0%st > > Cpu4 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu5 : 0.0%us, 0.3%sy, 0.0%ni, > 99.7%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > > Cpu6 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > > Cpu7 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Mem: 8048812k total, 7995856k used, 52956k free, 283692k buffers > Swap: 4192956k total, 124k used, 4192832k free, 7492420k cached > PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND > 4522 root 15 -5 0 0 0 S 5 0.0 17:59.16 nfsd > 2012 root 15 -5 0 0 0 S 1 0.0 6:29.01 kjournald > 4404 root 20 0 104m 17m 5044 S 0 0.2 55:07.93 X > 4519 root 15 -5 0 0 0 S 0 0.0 18:05.58 nfsd > 4521 root 15 -5 0 0 0 S 0 0.0 16:55.33 nfsd > 5023 gdm 20 0 235m 31m 11m S 0 0.4 13:39.99 > gdm-simple-gree > 1 root 20 0 1064 408 348 S 0 0.0 0:02.90 init > 2 root 15 -5 0 0 0 S 0 0.0 0:00.02 kthreadd > 3 root RT -5 0 0 0 S 0 0.0 0:00.00 migration/0 > 4 root 15 -5 0 0 0 S 0 0.0 0:00.22 ksoftirqd/0 > > The ifort ,MKL,and mpi I used is : > INTFC=/opt/intel/Compiler/11.0/081 > INTMKL=/opt/intel/mkl/10.1.1.019 > /opt/mpich2/bin/mpd > My machine model is as following : > processor : 0 > vendor_id : GenuineIntel > cpu family : 6 > model : 23 > model name : Intel(R) Xeon(R) CPU E5410 @ 2.33GHz > stepping : 10 > cpu MHz : 2327.489 > cache size : 6144 KB > physical id : 0 > siblings : 4 > core id : 0 > cpu cores : 4 > apicid : 0 > initial apicid : 0 > fpu : yes > fpu_exception : yes > cpuid level : 13 > wp : yes > flags : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca > cmov > pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx lm > constant > _tsc arch_perfmon pebs bts rep_good nopl pni monitor ds_cpl vmx est tm2 > ssse3 cx > 16 xtpr dca sse4_1 lahf_lm > bogomips : 4654.97 > ............... > The pwscf version is espresso-4.0.3 . > > So , I want to know why the usage is so slow ? > How can I solve this problem ? Anybody who meet the same problem ? > Your kind help will be appreciated ! > Best regards > Q.J.Wang > XiangTan University > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090911/e349a164/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 27, Issue 47 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/7192d67a/attachment-0001.htm
