[Wien] struct file of Fe
Hi shamik, Your structure file is wrong because no of symmetry operation is zero. You have to do init_lapw properly. If not works,?i will send you the structure file. swati --- On Wed, 21/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: struct file of Fe To: "swati chaudhury" Date: Wednesday, 21 April, 2010, 10:27 AM Dear Swati Madam, ?? ? ? ? ? ? ? ? ? ? ? ? ? ?Can you please send me the Fe struct file by which you have performed volume optimization. I am still not able to performe the ?volume optimization for both fcc Ni and bcc Fe with spin polarization. Without spin polarization it is performing well!..looking forward to you. with regards, Shamik Chakrabarti?
[Wien] Fe and Ni volume optimization
gt; gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at >>>> gmail.com> >>>> > >>>> Subject: [Wien] Fe and Ni volume optimization >>>> To: "A Mailing list for WIEN2k users" >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien >>>> at zeus.theochem.tuwien.ac.at> >>>> > >>>> Date: Tuesday, 20 April, 2010, 1:20 PM >>>> >>>> >>>> Dear Wien2k users, >>>> >>>> I want to do volume optimization for Fe and Ni. I have taken spin >>>> polarization for both the cases and started volume optimization with >>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). >>>> After calculation of scf for -5% structure when it started scf for -3% >>>> structure it shows error in the first cycle as "error in LAPW0" and would >>>> not run further. This happen for both the cases. Now when I removed spin >>>> polarization and calculates volume optimization without taking into account >>>> this spin polarization it was able to calculate the scf for all the >>>> structures. But only with spin polarization it was showing error for the >>>> 2nd >>>> structure. Any help in this regard will be appreciated. Thanks in advance. >>>> >>>> with regards, >>>> Shamik Chakrabarti >>>> >>>> -Inline Attachment Follows- >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>> zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>> at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >>> -Inline Attachment Follows- >>> >>> ___ >>> Wien mailing list >>> Wien at >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>> at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>> zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> -Inline Attachment Follows- >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/386ec85a/attachment.htm> -- next part -- A non-text attachment was scrubbed... Name: Fe_sp_check.struct Type: application/octet-stream Size: 550 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/386ec85a/attachment.dll> -- next part -- A non-text attachment was scrubbed... Name: Ni_sp_check.struct Type: application/octet-stream Size: 550 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/386ec85a/attachment-0001.dll>
[Wien] Fe and Ni volume optimization
I removed spin >>> polarization and calculates volume optimization without taking into account >>> this spin polarization it was able to calculate the scf for all the >>> structures. But only with spin polarization it was showing error for the 2nd >>> structure. Any help in this regard will be appreciated. Thanks in advance. >>> >>> with regards, >>> Shamik Chakrabarti >>> >>> -Inline Attachment Follows- >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>> zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> ___ >>> Wien mailing list >>> Wien at >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>> at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> -Inline Attachment Follows- >> >> ___ >> Wien mailing list >> Wien at >> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >> at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > -Inline Attachment Follows- > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/ef83b4fb/attachment.htm>
[Wien] Fe and Ni volume optimization
;>>>>>> I want to do volume optimization for Fe and Ni. I have taken spin >>>>>>> polarization for both the cases and started volume optimization with >>>>>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). >>>>>>> After calculation of scf for -5% structure when it started scf for -3% >>>>>>> structure it shows error in the first cycle as "error in LAPW0" and >>>>>>> would >>>>>>> not run further. This happen for both the cases. Now when I removed spin >>>>>>> polarization and calculates volume optimization without taking into >>>>>>> account >>>>>>> this spin polarization it was able to calculate the scf for all the >>>>>>> structures. But only with spin polarization it was showing error for >>>>>>> the 2nd >>>>>>> structure. Any help in this regard will be appreciated. Thanks in >>>>>>> advance. >>>>>>> >>>>>>> with regards, >>>>>>> Shamik Chakrabarti >>>>>>> >>>>>>> -Inline Attachment Follows- >>>>>>> >>>>>>> ___ >>>>>>> Wien mailing list >>>>>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>>>>> zeus.theochem.tuwien.ac.at> >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>> >>>>>>> >>>>>>> ___ >>>>>>> Wien mailing list >>>>>>> Wien at >>>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>>>> at zeus.theochem.tuwien.ac.at> >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>> >>>>>>> >>>>>> >>>>>> -Inline Attachment Follows- >>>>>> >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien at >>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>>> at zeus.theochem.tuwien.ac.at> >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> >>>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >>> >>> -- >>> Laurence Marks >>> Department of Materials Science and Engineering >>> MSE Rm 2036 Cook Hall >>> 2220 N Campus Drive >>> Northwestern University >>> Evanston, IL 60208, USA >>> Tel: (847) 491-3996 Fax: (847) 491-7820 >>> email: L-marks at northwestern dot edu >>> Web: www.numis.northwestern.edu >>> Chair, Commission on Electron Crystallography of IUCR >>> www.numis.northwestern.edu/ >>> Electron crystallography is the branch of science that uses electron >>> scattering and imaging to study the structure of matter. >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/d2912f91/attachment.htm>
[Wien] Fe and Ni volume optimization
3:01 PM >>>> >>>> >>>> Dear Swati Madam , >>>> >>>> I have uncommented both the dstart >>>> -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is >>>> calculating for the first structure (-5% of the experimental structure). >>>> but >>>> it is not able to calculate the scf for the 2nd structure onwards. I think >>>> it may not able to extrapolate the charge density properly from the earlier >>>> calculation by clmextrapol_lapw or what is exactly happening I don't >>>> know! >>>> >>>> 2010/4/20 swati chaudhury >>> rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at >>>> rcais.res.in> >>>> > >>>> >>>>> Hi Shamik, >>>>> You have to add dstart -up and dstart -dn (uncommend) and >>>>> runsp_lapw (after that you put your requirements) in optimize.job script. >>>>> It will work. >>>>> best wishes. >>>>> swati >>>>> >>>>> --- On *Tue, 20/4/10, shamik chakrabarti >>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at >>>>> gmail.com> >>>>> >* wrote: >>>>> >>>>> >>>>> From: shamik chakrabarti >>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at >>>>> gmail.com> >>>>> > >>>>> Subject: [Wien] Fe and Ni volume optimization >>>>> To: "A Mailing list for WIEN2k users" >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien >>>>> at zeus.theochem.tuwien.ac.at> >>>>> > >>>>> Date: Tuesday, 20 April, 2010, 1:20 PM >>>>> >>>>> >>>>> Dear Wien2k users, >>>>> >>>>> I want to do volume optimization for Fe and Ni. I have taken spin >>>>> polarization for both the cases and started volume optimization with >>>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). >>>>> After calculation of scf for -5% structure when it started scf for -3% >>>>> structure it shows error in the first cycle as "error in LAPW0" and would >>>>> not run further. This happen for both the cases. Now when I removed spin >>>>> polarization and calculates volume optimization without taking into >>>>> account >>>>> this spin polarization it was able to calculate the scf for all the >>>>> structures. But only with spin polarization it was showing error for the >>>>> 2nd >>>>> structure. Any help in this regard will be appreciated. Thanks in advance. >>>>> >>>>> with regards, >>>>> Shamik Chakrabarti >>>>> >>>>> -Inline Attachment Follows- >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>>> zeus.theochem.tuwien.ac.at> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at >>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>> at zeus.theochem.tuwien.ac.at> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>> >>>> -Inline Attachment Follows- >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>> at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/9154f81d/attachment.htm>
[Wien] parallel under sge environment
Dear Dr. Marks, I am also currently struggling in configuring Wien2k in k-point or mpi parallel. I am not able to figure out the way to generate the machines file. I would like to make it k-point parallel but am unable to do so for quite some time. Could you please send the utility to us as well. Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks Sent: Tuesday, April 20, 2010 6:03 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] parallel under sge environment Several comments: 1) Your sysadmin is expecting you to run single mpi jobs, rather than the Wien2k method of splitting up k-points to run on different machines. So long as you are setting up a machines file correctly, using mpi and are using 9.3 I think you can set MPI_REMOTE=0 and USE_REMOTE=0 and avoid rsh/ssh completely. If you have no rsh/ssh you are not going to be able to do anything except use mpi. 2) More serious. In the submit.sh script you attached there is the line module load compilers/gcc/4.1.2 mpi/openmpi/1.3.4_gcc Obviously you don't want gcc for the compilers. Very serious -- openmpi 1.3.4 has several bugs in it which will prevent running large Wien2k jobs but are OK for small ones. Use version 1.4.X if available, otherwise request that it be compiled. N.B., I have a small utility somewhere (it is too early in the morning at the moment in the US for me to find it) which will create a Wien2k machines file for qsub/msub and a few other cases which I can send -- you can probably customize it for the particular format you have in the PE_HOSTS file. 2010/4/20 zhaoyh : > Dear Prof. Blaha, > > Thanks for your reply. > > "I cannot use ssh" means that this supercomputer doesn't allow users to > log in to the compute node directly. I have consulted the admin already. > He just ask me to use sge script to submit job. The attachment is the > sge script used to submit a PWSCF job. > > I also have tried "ssh-keygen -t rsa", and copy the public key to > authorized-key. However, it still prompts me to input the password of > the compute node when using "ssh node1.". > > In fact, I just want to use wien2k under the k-points paralleling, not > the mpi-version, because the cell contains only about forty atoms. > > Any suggestion is grateful. > > Regards, > > yonghong > On Tue, 2010-04-20 at 08:12 +0200, Peter Blaha wrote: >> What does it mean: "I cannot use ssh". >> You need to describe your procedure and the error message in much more >> detail. >> >> --- >> It depends on your cases, if you want to use k-parallel or mpi-parallel >> versions. >> For small cases (less than 20-40 atoms) the mpi-version is completely >> useless!!! It may even run faster on one node than on 16. >> >> You have to follow the previous advise: >> >> Ask your computing center if ssh is possible and how one can do it. >> >> You may need to generate ssh-keys ?(ssh-keygen -t rsa) >> and copy the public key into "authorized_keys". >> >> if ssh is really not possible (I doubt that!), install WIEN2k with the >> option "shared memory" in siteconfig. >> Then you can at least use all 4-8 cores of one node (if your hardware >> has dual quadcore nodes) for k-parallel runs. >> >> Just to be sure: Most likely you cannot ssh from the fronend (where you >> login) to the compute nodes, so you need to put the run_lapw -p into >> your script. >> >> Maybe you need some additional switches in your job script to get a >> proper environment. >> >> >> Am 19.04.2010 21:39, schrieb zhaoyh: >> > Dear Blaha, >> > >> > I want to use wien2k in a supercomputer which uses sge batch submission >> > system. I can use sge variable $PE_HOSTFILE to get the name of the >> > computing nodes, and then write the correct .machines file. However, I >> > cannot use ssh or rsh to log in the computing nodes then I cannot >> > execute run_lapw which include "rsh/ssh node" command. >> > >> > Would you please help me? >> > >> > Regards, >> > >> > Yonghong Zhao >> > >> > >> > ___ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. _
[Wien] Fe and Ni volume optimization
zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> ___ >>> Wien mailing list >>> Wien at >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>> at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> -Inline Attachment Follows- >> >> ___ >> Wien mailing list >> Wien at >> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >> at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/8c25ff5a/attachment.htm>
[Wien] parallel under sge environment
I have a few suggestions (hopefully constructive) based on my experience. Before you run Wien2k over MPI: 1) make sure that you can run "mpirun/mpiexec histname" from SGE script. This should give a list of all allocated hosts. If the result makes sense, 2) explain your "mpirun/mpiexec" command that you want to run on a subset of hosts. This can depend on a particular MPI implementation, but the command is similar to "mpiexec -machinefile hostsfile -n 4 hostname". The hostsfile contains a subset list of hosts. Say, you allocate 8 hosts: host[1-8], then this file will contain host[2-5]. Make sure that the result of the mpirun/mpiexec returns the same list of hosts as in hostsfile. Sometimes, mpirun/mpiexec tends to run the first process on a master node ignoring your hostsfile. Find a way to enforce that, since it is critical for k-parallel + MPI jobs. If this works, run Wien2k step-by-step: 3) take a simple case or MPI benchmark and try to run "mpirun/mpiexec $WIENROOT/lapw1(c)_mpi lapw1.def" using SGE. If successful, 4) find a case with 2 k-points and try to run "mpiexec -machinefile hostsfile1 -n 4 $WIENROOT/lapw1(c)_mpi lapw1_1.def" and "mpiexec -machinefile hostsfile2 -n 4 $WIENROOT/lapw1(c)_mpi lapw1_2.def" by spliting allocated hosts evenly between hostsfile1 and hostsfile2. (Prepare *def files, if they are not ready, and make sure that you went though DSTART and LAPW0.) When job is running, it is good to login to hosts and make sure that all processes run on dedicated hosts. If this work, you need to adjust WIEN_MPIRUN in $WIENROOT/parallel_options file according to your finding in step 2 and disable ssh/rsh as suggested by Prof. Marks and you are ready to go :) I hope this will help, Oleg -- Oleg Rubel, PhD Scientist, Thunder Bay Regional Research Institute Adjunct Professor, Dept Physics, Lakehead University 290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada Phone: +1-807-7663350 Fax: +1-807-3441948 E-mail: rubelo at tbh.net Homepage: http://www.tbrri.com/~orubel/ >>> zhaoyh 04/20/10 3:29 PM >>> Hello Prof. Blaha and Marks, The submitting script and the error message have been attached. The "host" and "hosts" pe are not usable right now. The only one I can use is mpi. Thanks for your help. Regards, yonghong On Tue, 2010-04-20 at 16:33 +0200, Peter Blaha wrote: > Still not clear: > > > "I cannot use ssh" means that this supercomputer doesn't allow users to > > log in to the compute node directly. I have consulted the admin already. > > He just ask me to use sge script to submit job. The attachment is the > > It is "normal" that you cannot ssh to the compute node FROM the login node. > So you will never be able to type in > ssh nodexxx > but this is NOT necessary anyway! > > Have you tried to adapt one of the job scripts at the faq-page of > www.wien2k.at > and after creation of the machines file, putrun_lapw -p into the sge > script ?? > > It is not helpful to show the PWSCF script, show the WIEN2k script you have > tried. > Anyway from your script I can see: > > #$ -pe mpi 160 # 4 slots (allocated among the available hosts) > ##$ -pe host 6 # 6 slots (allocated on a single host max=8) > ##$ -pe hosts 16 # 8 slots per host. (numbers of cores should be a > multiple of 8) > > Most likely you need to uncomment the last line (and comment the first one), > if you do not > want to use mpi. At least it indicates that you have different "pe" > environments available. > > Then you need some lines, which generates .machines from the nodes > assigned to you. > (See templates mentioned above, or you said, that you already have that) > > > mpirun -np 160 pwscf -npool 16 < input > out > > Instead of that line, you put run_lapw -p > > > My experience says, that users who cannot handle k-parallelism, will not be > able to run mpi-parallel, because this is much more difficult. > > >
[Wien] Fe and Ni volume optimization
Dear Madam, I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing " error in LAPW0" even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well. regards, Shamik Chakrabarti 2010/4/20 swati chaudhury > Hi Shamik, > You can try volume optimization at 0% in spin-polarised case as a case > study. Then see what will happen any error or not. If not, put +2% and -2% > working or not. If ok, check your RMT value and then try with other values. > Sometimes the process looks like illogical but it helps to find out problem. > best of luck. > swati > > --- On *Tue, 20/4/10, shamik chakrabarti * wrote: > > > From: shamik chakrabarti > Subject: Re: [Wien] Fe and Ni volume optimization > > To: "A Mailing list for WIEN2k users" > Date: Tuesday, 20 April, 2010, 3:01 PM > > > Dear Swati Madam , > > I have uncommented both the dstart > -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is > calculating for the first structure (-5% of the experimental structure). but > it is not able to calculate the scf for the 2nd structure onwards. I think > it may not able to extrapolate the charge density properly from the earlier > calculation by clmextrapol_lapw or what is exactly happening I don't > know! > > 2010/4/20 swati chaudhury rcais.res.in<http://in.mc12.mail.yahoo.com/mc/compose?to=swati at > rcais.res.in> > > > >> Hi Shamik, >> You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw >> (after that you put your requirements) in optimize.job script. It will >> work. >> best wishes. >> swati >> >> --- On *Tue, 20/4/10, shamik chakrabarti > gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com> >> >* wrote: >> >> >> From: shamik chakrabarti > gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com> >> > >> Subject: [Wien] Fe and Ni volume optimization >> To: "A Mailing list for WIEN2k users" > zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien >> at zeus.theochem.tuwien.ac.at> >> > >> Date: Tuesday, 20 April, 2010, 1:20 PM >> >> >> Dear Wien2k users, >> >> I want to do volume optimization for Fe and Ni. I have taken spin >> polarization for both the cases and started volume optimization with >> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). >> After calculation of scf for -5% structure when it started scf for -3% >> structure it shows error in the first cycle as "error in LAPW0" and would >> not run further. This happen for both the cases. Now when I removed spin >> polarization and calculates volume optimization without taking into account >> this spin polarization it was able to calculate the scf for all the >> structures. But only with spin polarization it was showing error for the 2nd >> structure. Any help in this regard will be appreciated. Thanks in advance. >> >> with regards, >> Shamik Chakrabarti >> >> -Inline Attachment Follows- >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> ___ >> Wien mailing list >> Wien at >> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >> at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > -Inline Attachment Follows- > > ___ > Wien mailing list > Wien at > zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien > at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/e0d24887/attachment.htm>
[Wien] parallel under sge environment
Still not clear: > "I cannot use ssh" means that this supercomputer doesn't allow users to > log in to the compute node directly. I have consulted the admin already. > He just ask me to use sge script to submit job. The attachment is the It is "normal" that you cannot ssh to the compute node FROM the login node. So you will never be able to type in ssh nodexxx but this is NOT necessary anyway! Have you tried to adapt one of the job scripts at the faq-page of www.wien2k.at and after creation of the machines file, putrun_lapw -p into the sge script ?? It is not helpful to show the PWSCF script, show the WIEN2k script you have tried. Anyway from your script I can see: #$ -pe mpi 160 # 4 slots (allocated among the available hosts) ##$ -pe host 6 # 6 slots (allocated on a single host max=8) ##$ -pe hosts 16 # 8 slots per host. (numbers of cores should be a multiple of 8) Most likely you need to uncomment the last line (and comment the first one), if you do not want to use mpi. At least it indicates that you have different "pe" environments available. Then you need some lines, which generates .machines from the nodes assigned to you. (See templates mentioned above, or you said, that you already have that) mpirun -np 160 pwscf -npool 16 < input > out Instead of that line, you put run_lapw -p My experience says, that users who cannot handle k-parallelism, will not be able to run mpi-parallel, because this is much more difficult. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Fe and Ni volume optimization
Dear Swati Madam , I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury > Hi Shamik, > You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw > (after that you put your requirements) in optimize.job script. It will > work. > best wishes. > swati > > --- On *Tue, 20/4/10, shamik chakrabarti * wrote: > > > From: shamik chakrabarti > Subject: [Wien] Fe and Ni volume optimization > To: "A Mailing list for WIEN2k users" > Date: Tuesday, 20 April, 2010, 1:20 PM > > > Dear Wien2k users, > > I want to do volume optimization for Fe and Ni. I have taken spin > polarization for both the cases and started volume optimization with > changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). > After calculation of scf for -5% structure when it started scf for -3% > structure it shows error in the first cycle as "error in LAPW0" and would > not run further. This happen for both the cases. Now when I removed spin > polarization and calculates volume optimization without taking into account > this spin polarization it was able to calculate the scf for all the > structures. But only with spin polarization it was showing error for the 2nd > structure. Any help in this regard will be appreciated. Thanks in advance. > > with regards, > Shamik Chakrabarti > > -Inline Attachment Follows- > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at > zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/50574455/attachment.htm>
[Wien] parallel under sge environment
Hello Prof. Blaha and Marks, The submitting script and the error message have been attached. The "host" and "hosts" pe are not usable right now. The only one I can use is mpi. Thanks for your help. Regards, yonghong On Tue, 2010-04-20 at 16:33 +0200, Peter Blaha wrote: > Still not clear: > > > "I cannot use ssh" means that this supercomputer doesn't allow users to > > log in to the compute node directly. I have consulted the admin already. > > He just ask me to use sge script to submit job. The attachment is the > > It is "normal" that you cannot ssh to the compute node FROM the login node. > So you will never be able to type in > ssh nodexxx > but this is NOT necessary anyway! > > Have you tried to adapt one of the job scripts at the faq-page of > www.wien2k.at > and after creation of the machines file, putrun_lapw -p into the sge > script ?? > > It is not helpful to show the PWSCF script, show the WIEN2k script you have > tried. > Anyway from your script I can see: > > #$ -pe mpi 160 # 4 slots (allocated among the available hosts) > ##$ -pe host 6 # 6 slots (allocated on a single host max=8) > ##$ -pe hosts 16 # 8 slots per host. (numbers of cores should be a > multiple of 8) > > Most likely you need to uncomment the last line (and comment the first one), > if you do not > want to use mpi. At least it indicates that you have different "pe" > environments available. > > Then you need some lines, which generates .machines from the nodes > assigned to you. > (See templates mentioned above, or you said, that you already have that) > > > mpirun -np 160 pwscf -npool 16 < input > out > > Instead of that line, you put run_lapw -p > > > My experience says, that users who cannot handle k-parallelism, will not be > able to run mpi-parallel, because this is much more difficult. > > > -- next part -- LAPW0 END Warning: Permanently added 'r105-n15,10.225.105.15' (RSA) to the list of known hosts. Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Warning: Permanently added 'r108-n84,10.225.108.84' (RSA) to the list of known hosts. Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). cat: No match. LAPW0 END Warning: Permanently added 'r103-n2,10.225.103.2' (RSA) to the list of known hosts. Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Permission denied (publickey,gssapi-with-mic,keyboard-interactive). Warning: Permanently added 'r110-n59,10.225.110.59' (RSA) to the list of known hosts. Permission denied (publickey,gssapi-with-mic,keyboard-interactive). cat: No match. -- next part -- A non-text attachment was scrubbed... Name: submit.sh Type: application/x-shellscript Size: 2221 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/b7e223d4/attachment.sh>
[Wien] Post-doc position opening in Orleans, France
** Post-doc position opening in Orleans, France *** We are currently looking for a post-doc candidate in the context of an international US-French collaborative project focusing on the local structures around active heteroatoms in boro- and alumino-silicate materials for catalysis. It is a three-year project that started in January 2010 and is co-funded by the French Agence Nationale pour la recherche (ANR) and the US National Science Fundation (NSF). The work of the selected candidate will mainly focus on determining the molecular structures of alumino- and boro-silicate materials that cannot be accessed from XRD analyses. Therefore, he/she will combine semi-empirical and/or ab initio molecular dynamics and density functional theory (DFT) calculations with experimental solid-state nuclear magnetic resonance (NMR) data. He/she will have to develop semi-automatic protocols that integrate the large range of information that can be obtained using NMR spectroscopy, including chemical shifts, quadrupolar interactions, dipolar and scalar couplings and their calculation by DFT with quantum mechanical molecular modeling and structure-determination approaches to propose, solve, and refine the structure of layered and three-dimensional silicate materials and their B- or Al-incorporated analogs. He/she will explore the possibilities for modeling the local structural order and disorder around heteroatom sites and analyze their consistency with multidimensional correlated NMR data. Resulting interpretations of the local ordering and/or disordering at and near heteroatom sites will ultimately be correlated with the macroscopic properties of these materials to propose predictive models of their influence on catalytic properties of boro- and alumino-silicate materials. The duration of the contract will be 18 months, with a salary of 1900-2500 euros/months depending on previous experience. We are looking for a candidate with a PhD in the field of chemistry or physics with strong backgrounds in molecular modeling and materials chemistry. Practical experience with solid-state NMR spectroscopy will be considered a plus, but is not mandatory for the position. The group (http://www.cemhti.cnrs-orleans.fr/Poles/?idtheme=1) of Dominique Massiot (http://www.cemhti.cnrs-orleans.fr/Contact/PeopleFile.aspx?id=27) has a widely-recognized expertise in solid-state NMR of inorganic and hybrid organic-inorganic materials, and we are currently integrating increasing amounts of molecular modeling dedicated to the prediction of NMR parameters for the interpretation of experimental data. We have access and practical experience with codes such as CASTEP, Gaussian, and Quantum Espresso, with privileged access to local supercomputers. Orl?ans, is a very nice city in the center of France, surrounded by beautiful forests, and located just one hour by train from the very center of Paris. Contact: Dr. Sylvian CADARS CEMHTI-CNRS 1D, Av. de la Recherche Scientifique 45071 Orl?ans Cedex 2, France Fax: +33 (0) 2 38 63 81 03 Tel: +33 (0) 2 38 25 55 04 email: sylvian.cadars at cnrs-orleans.fr http://www.cemhti.cnrs-orleans.fr/?nom=cadars -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] install wien2k on netbook
I have had success installing WIEN2k 9.2 on a 900 MHz Celeron ULV netbook (ASUS eeePC 900, 2 GB ram, 20 GB SSD) running Ubuntu 9.10 and Intel Fortan Compiler 10 + MKL. The largest issue, in my opinion, is that the compiler does not have CPU specific optimisations for Celeron. Otherwise the compile was no more complex than any other serialised install. WIEN2k runs fast enough on my netbook to converge c-ZrO2 on a 1000k-point mesh but for bigger systems you'll want to use a more powerful system to run the SCF cycle. Regards, Richard On Fri, 16 Apr 2010, Chandra Bhanu Basak wrote: > Dear Dr. Chung, > > You have not mentioned what type of problem you are facing during the > installation. However, even the desktop installation is not hassle-free > either let alone the parallel version. In fact depending on the OS certain > things change. I think some concerted effort could be given towards the > smooth installation of the WIEN2K and the related documentations. > > While it is worth mentioning that some of the installation documents are > provided by people like Prof. Fecher (for SuSE Linux) who are kind enough to > describe the entire installation saga for a specific OS. > > I think that the installation documentation could be elaborated with the > software distribution. > > Regards, > > C. B. Basak > > > > 2010/4/16 CARMEN > >> DEAR ALL, >> >> I WANT TO KNOW IF IT IS POSIBLE TO INSTALL WIEN2K ON NETBOOKS , I HAVE A >> NETBOOK ACER ASPIRE 2GB DE RAM , 250 HARD DISK I TRIED TO INSTAL BUT I >> HAVE A LOT OF PROBLEMS ... ANY SUGGESTION ?? >> >> I REALLY APRECIATED >> >> REGARDS >> >> C. CHUNG >> >> >> >> >> -- >> CbP >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >
[Wien] Fe and Ni volume optimization
Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as "error in LAPW0" and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/dc71b558/attachment.htm>
[Wien] Fe and Ni volume optimization
t;>>>> Hi Shamik, >>>>> You have to add dstart -up and dstart -dn (uncommend) and >>>>> runsp_lapw (after that you put your requirements) in optimize.job script. >>>>> It will work. >>>>> best wishes. >>>>> swati >>>>> >>>>> --- On *Tue, 20/4/10, shamik chakrabarti >>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at >>>>> gmail.com> >>>>> >* wrote: >>>>> >>>>> >>>>> From: shamik chakrabarti >>>> gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at >>>>> gmail.com> >>>>> > >>>>> Subject: [Wien] Fe and Ni volume optimization >>>>> To: "A Mailing list for WIEN2k users" >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien >>>>> at zeus.theochem.tuwien.ac.at> >>>>> > >>>>> Date: Tuesday, 20 April, 2010, 1:20 PM >>>>> >>>>> >>>>> Dear Wien2k users, >>>>> >>>>> I want to do volume optimization for Fe and Ni. I have taken spin >>>>> polarization for both the cases and started volume optimization with >>>>> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). >>>>> After calculation of scf for -5% structure when it started scf for -3% >>>>> structure it shows error in the first cycle as "error in LAPW0" and would >>>>> not run further. This happen for both the cases. Now when I removed spin >>>>> polarization and calculates volume optimization without taking into >>>>> account >>>>> this spin polarization it was able to calculate the scf for all the >>>>> structures. But only with spin polarization it was showing error for the >>>>> 2nd >>>>> structure. Any help in this regard will be appreciated. Thanks in advance. >>>>> >>>>> with regards, >>>>> Shamik Chakrabarti >>>>> >>>>> -Inline Attachment Follows- >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>>> zeus.theochem.tuwien.ac.at> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at >>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>> at zeus.theochem.tuwien.ac.at> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>> >>>> -Inline Attachment Follows- >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>> at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>> zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >>> -Inline Attachment Follows- >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>> zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/0063c3c2/attachment-0001.htm>
[Wien] parallel under sge environment
Dear prof. Marks, Thanks very much for your reply. I will try to compile the mpi version lapw0/1/2. regards, yonghong 2010/4/20 Laurence Marks > If you are using mpi you probably do not need this -- talk to your > sysadmin. If you have no rsh or ssh available to the computer nodes I > am not sure that anyone can help you -- again, talk to your sysadmin. > > On Mon, Apr 19, 2010 at 2:39 PM, zhaoyh wrote: > > Dear Blaha, > > > > I want to use wien2k in a supercomputer which uses sge batch submission > > system. I can use sge variable $PE_HOSTFILE to get the name of the > > computing nodes, and then write the correct .machines file. However, I > > cannot use ssh or rsh to log in the computing nodes then I cannot > > execute run_lapw which include "rsh/ssh node" command. > > > > Would you please help me? > > > > Regards, > > > > Yonghong Zhao > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/b9558e8f/attachment.htm>
[Wien] Fe and Ni volume optimization
> -Inline Attachment Follows- >>>>>> >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>>>> zeus.theochem.tuwien.ac.at> >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien at >>>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>>> at zeus.theochem.tuwien.ac.at> >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>> >>>>>> >>>>> >>>>> -Inline Attachment Follows- >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at >>>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>>> at zeus.theochem.tuwien.ac.at> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>>> ___ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>>> >>>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> >> -- >> Laurence Marks >> Department of Materials Science and Engineering >> MSE Rm 2036 Cook Hall >> 2220 N Campus Drive >> Northwestern University >> Evanston, IL 60208, USA >> Tel: (847) 491-3996 Fax: (847) 491-7820 >> email: L-marks at northwestern dot edu >> Web: www.numis.northwestern.edu >> Chair, Commission on Electron Crystallography of IUCR >> www.numis.northwestern.edu/ >> Electron crystallography is the branch of science that uses electron >> scattering and imaging to study the structure of matter. >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/be194c3d/attachment.htm>
[Wien] Fe and Ni volume optimization
Hi shamik,?Take your structure file with default RMT and try volume optimization at 0%. If any problem that means you have some problem in structure file because I did spin-polarised calculation of Fe without any trouble. If it is you send me the structure file. One more thing you have to delete the file x dstart # -c in the script.best wishes.swati? --- On Tue, 20/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: Re: [Wien] Fe and Ni volume optimization To: "A Mailing list for WIEN2k users" Date: Tuesday, 20 April, 2010, 5:11 PM Dear Madam, I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing " error in LAPW0" even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well. regards, Shamik Chakrabarti 2010/4/20 swati chaudhury Hi Shamik, ??? You?can try?volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not.?If not,?put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem. best of luck. swati --- On Tue, 20/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: Re: [Wien] Fe and Ni volume optimization To: "A Mailing list for WIEN2k users" Date: Tuesday, 20 April, 2010, 3:01 PM Dear Swati Madam , ? I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury Hi Shamik, ??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements)? in optimize.job script. It will work. best wishes. swati --- On Tue, 20/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: [Wien] Fe and Ni volume optimization To: "A Mailing list for WIEN2k users" Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as "error in LAPW0" and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/c20789d1/attachment.htm>
[Wien] install wien2k on netbook
Dear Richard: I was trying to install in another netbook HP with the same features (Intel? Atom?, 2 GB ram, 250 GB SSD), first I installed Ubuntu remix 9.10, after that, install the compilers fortran 11.1 , but when I try to install wien2k , it doesn't set the WIEN2k ? Would you please help me? I really appreciate it Thanks in advance Carmen Chung -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/29b5b0e7/attachment.htm>
[Wien] parallel under sge environment
What does it mean: "I cannot use ssh". You need to describe your procedure and the error message in much more detail. --- It depends on your cases, if you want to use k-parallel or mpi-parallel versions. For small cases (less than 20-40 atoms) the mpi-version is completely useless!!! It may even run faster on one node than on 16. You have to follow the previous advise: Ask your computing center if ssh is possible and how one can do it. You may need to generate ssh-keys (ssh-keygen -t rsa) and copy the public key into "authorized_keys". if ssh is really not possible (I doubt that!), install WIEN2k with the option "shared memory" in siteconfig. Then you can at least use all 4-8 cores of one node (if your hardware has dual quadcore nodes) for k-parallel runs. Just to be sure: Most likely you cannot ssh from the fronend (where you login) to the compute nodes, so you need to put the run_lapw -p into your script. Maybe you need some additional switches in your job script to get a proper environment. Am 19.04.2010 21:39, schrieb zhaoyh: > Dear Blaha, > > I want to use wien2k in a supercomputer which uses sge batch submission > system. I can use sge variable $PE_HOSTFILE to get the name of the > computing nodes, and then write the correct .machines file. However, I > cannot use ssh or rsh to log in the computing nodes then I cannot > execute run_lapw which include "rsh/ssh node" command. > > Would you please help me? > > Regards, > > Yonghong Zhao > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
[Wien] parallel under sge environment
Thanks for your suggestion. It looks like that I'd better try mpi paralleling than k-points paralleling. yonghong On Tue, 2010-04-20 at 07:32 -0500, Laurence Marks wrote: > Several comments: > > 1) Your sysadmin is expecting you to run single mpi jobs, rather than > the Wien2k method of splitting up k-points to run on different > machines. So long as you are setting up a machines file correctly, > using mpi and are using 9.3 I think you can set MPI_REMOTE=0 and > USE_REMOTE=0 and avoid rsh/ssh completely. If you have no rsh/ssh you > are not going to be able to do anything except use mpi. > > 2) More serious. In the submit.sh script you attached there is the line > module load compilers/gcc/4.1.2 mpi/openmpi/1.3.4_gcc > > Obviously you don't want gcc for the compilers. Very serious -- > openmpi 1.3.4 has several bugs in it which will prevent running large > Wien2k jobs but are OK for small ones. Use version 1.4.X if available, > otherwise request that it be compiled. > > N.B., I have a small utility somewhere (it is too early in the morning > at the moment in the US for me to find it) which will create a Wien2k > machines file for qsub/msub and a few other cases which I can send -- > you can probably customize it for the particular format you have in > the PE_HOSTS file. > > 2010/4/20 zhaoyh : > > Dear Prof. Blaha, > > > > Thanks for your reply. > > > > "I cannot use ssh" means that this supercomputer doesn't allow users to > > log in to the compute node directly. I have consulted the admin already. > > He just ask me to use sge script to submit job. The attachment is the > > sge script used to submit a PWSCF job. > > > > I also have tried "ssh-keygen -t rsa", and copy the public key to > > authorized-key. However, it still prompts me to input the password of > > the compute node when using "ssh node1.". > > > > In fact, I just want to use wien2k under the k-points paralleling, not > > the mpi-version, because the cell contains only about forty atoms. > > > > Any suggestion is grateful. > > > > Regards, > > > > yonghong > > On Tue, 2010-04-20 at 08:12 +0200, Peter Blaha wrote: > >> What does it mean: "I cannot use ssh". > >> You need to describe your procedure and the error message in much more > >> detail. > >> > >> --- > >> It depends on your cases, if you want to use k-parallel or mpi-parallel > >> versions. > >> For small cases (less than 20-40 atoms) the mpi-version is completely > >> useless!!! It may even run faster on one node than on 16. > >> > >> You have to follow the previous advise: > >> > >> Ask your computing center if ssh is possible and how one can do it. > >> > >> You may need to generate ssh-keys (ssh-keygen -t rsa) > >> and copy the public key into "authorized_keys". > >> > >> if ssh is really not possible (I doubt that!), install WIEN2k with the > >> option "shared memory" in siteconfig. > >> Then you can at least use all 4-8 cores of one node (if your hardware > >> has dual quadcore nodes) for k-parallel runs. > >> > >> Just to be sure: Most likely you cannot ssh from the fronend (where you > >> login) to the compute nodes, so you need to put the run_lapw -p into > >> your script. > >> > >> Maybe you need some additional switches in your job script to get a > >> proper environment. > >> > >> > >> Am 19.04.2010 21:39, schrieb zhaoyh: > >> > Dear Blaha, > >> > > >> > I want to use wien2k in a supercomputer which uses sge batch submission > >> > system. I can use sge variable $PE_HOSTFILE to get the name of the > >> > computing nodes, and then write the correct .machines file. However, I > >> > cannot use ssh or rsh to log in the computing nodes then I cannot > >> > execute run_lapw which include "rsh/ssh node" command. > >> > > >> > Would you please help me? > >> > > >> > Regards, > >> > > >> > Yonghong Zhao > >> > > >> > > >> > ___ > >> > Wien mailing list > >> > Wien at zeus.theochem.tuwien.ac.at > >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > -- > Laurence Marks > Department of Materials Science and Engineering > MSE Rm 2036 Cook Hall > 2220 N Campus Drive > Northwestern University > Evanston, IL 60208, USA > Tel: (847) 491-3996 Fax: (847) 491-7820 > email: L-marks at northwestern dot edu > Web: www.numis.northwestern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Fe and Ni volume optimization
tarted scf for -3% >>>> structure it shows error in the first cycle as "error in LAPW0" and would >>>> not run further. This happen for both the cases. Now when I removed spin >>>> polarization and calculates volume optimization without taking into account >>>> this spin polarization it was able to calculate the scf for all the >>>> structures. But only with spin polarization it was showing error for the >>>> 2nd >>>> structure. Any help in this regard will be appreciated. Thanks in advance. >>>> >>>> with regards, >>>> Shamik Chakrabarti >>>> >>>> -Inline Attachment Follows- >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien at >>>> zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>>> ___ >>>> Wien mailing list >>>> Wien at >>>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>>> at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >>> -----Inline Attachment Follows- >>> >>> ___ >>> Wien mailing list >>> Wien at >>> zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien >>> at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/087cb9f0/attachment-0001.htm>
[Wien] parallel under sge environment
Several comments: 1) Your sysadmin is expecting you to run single mpi jobs, rather than the Wien2k method of splitting up k-points to run on different machines. So long as you are setting up a machines file correctly, using mpi and are using 9.3 I think you can set MPI_REMOTE=0 and USE_REMOTE=0 and avoid rsh/ssh completely. If you have no rsh/ssh you are not going to be able to do anything except use mpi. 2) More serious. In the submit.sh script you attached there is the line module load compilers/gcc/4.1.2 mpi/openmpi/1.3.4_gcc Obviously you don't want gcc for the compilers. Very serious -- openmpi 1.3.4 has several bugs in it which will prevent running large Wien2k jobs but are OK for small ones. Use version 1.4.X if available, otherwise request that it be compiled. N.B., I have a small utility somewhere (it is too early in the morning at the moment in the US for me to find it) which will create a Wien2k machines file for qsub/msub and a few other cases which I can send -- you can probably customize it for the particular format you have in the PE_HOSTS file. 2010/4/20 zhaoyh : > Dear Prof. Blaha, > > Thanks for your reply. > > "I cannot use ssh" means that this supercomputer doesn't allow users to > log in to the compute node directly. I have consulted the admin already. > He just ask me to use sge script to submit job. The attachment is the > sge script used to submit a PWSCF job. > > I also have tried "ssh-keygen -t rsa", and copy the public key to > authorized-key. However, it still prompts me to input the password of > the compute node when using "ssh node1.". > > In fact, I just want to use wien2k under the k-points paralleling, not > the mpi-version, because the cell contains only about forty atoms. > > Any suggestion is grateful. > > Regards, > > yonghong > On Tue, 2010-04-20 at 08:12 +0200, Peter Blaha wrote: >> What does it mean: "I cannot use ssh". >> You need to describe your procedure and the error message in much more >> detail. >> >> --- >> It depends on your cases, if you want to use k-parallel or mpi-parallel >> versions. >> For small cases (less than 20-40 atoms) the mpi-version is completely >> useless!!! It may even run faster on one node than on 16. >> >> You have to follow the previous advise: >> >> Ask your computing center if ssh is possible and how one can do it. >> >> You may need to generate ssh-keys ?(ssh-keygen -t rsa) >> and copy the public key into "authorized_keys". >> >> if ssh is really not possible (I doubt that!), install WIEN2k with the >> option "shared memory" in siteconfig. >> Then you can at least use all 4-8 cores of one node (if your hardware >> has dual quadcore nodes) for k-parallel runs. >> >> Just to be sure: Most likely you cannot ssh from the fronend (where you >> login) to the compute nodes, so you need to put the run_lapw -p into >> your script. >> >> Maybe you need some additional switches in your job script to get a >> proper environment. >> >> >> Am 19.04.2010 21:39, schrieb zhaoyh: >> > Dear Blaha, >> > >> > I want to use wien2k in a supercomputer which uses sge batch submission >> > system. I can use sge variable $PE_HOSTFILE to get the name of the >> > computing nodes, and then write the correct .machines file. However, I >> > cannot use ssh or rsh to log in the computing nodes then I cannot >> > execute run_lapw which include "rsh/ssh node" command. >> > >> > Would you please help me? >> > >> > Regards, >> > >> > Yonghong Zhao >> > >> > >> > ___ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] parallel under sge environment
Dear Prof. Blaha, Thanks for your reply. "I cannot use ssh" means that this supercomputer doesn't allow users to log in to the compute node directly. I have consulted the admin already. He just ask me to use sge script to submit job. The attachment is the sge script used to submit a PWSCF job. I also have tried "ssh-keygen -t rsa", and copy the public key to authorized-key. However, it still prompts me to input the password of the compute node when using "ssh node1.". In fact, I just want to use wien2k under the k-points paralleling, not the mpi-version, because the cell contains only about forty atoms. Any suggestion is grateful. Regards, yonghong On Tue, 2010-04-20 at 08:12 +0200, Peter Blaha wrote: > What does it mean: "I cannot use ssh". > You need to describe your procedure and the error message in much more > detail. > > --- > It depends on your cases, if you want to use k-parallel or mpi-parallel > versions. > For small cases (less than 20-40 atoms) the mpi-version is completely > useless!!! It may even run faster on one node than on 16. > > You have to follow the previous advise: > > Ask your computing center if ssh is possible and how one can do it. > > You may need to generate ssh-keys (ssh-keygen -t rsa) > and copy the public key into "authorized_keys". > > if ssh is really not possible (I doubt that!), install WIEN2k with the > option "shared memory" in siteconfig. > Then you can at least use all 4-8 cores of one node (if your hardware > has dual quadcore nodes) for k-parallel runs. > > Just to be sure: Most likely you cannot ssh from the fronend (where you > login) to the compute nodes, so you need to put the run_lapw -p into > your script. > > Maybe you need some additional switches in your job script to get a > proper environment. > > > Am 19.04.2010 21:39, schrieb zhaoyh: > > Dear Blaha, > > > > I want to use wien2k in a supercomputer which uses sge batch submission > > system. I can use sge variable $PE_HOSTFILE to get the name of the > > computing nodes, and then write the correct .machines file. However, I > > cannot use ssh or rsh to log in the computing nodes then I cannot > > execute run_lapw which include "rsh/ssh node" command. > > > > Would you please help me? > > > > Regards, > > > > Yonghong Zhao > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- A non-text attachment was scrubbed... Name: submit.sh Type: application/x-shellscript Size: 2382 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/611ef5c1/attachment.sh>
[Wien] Fe and Ni volume optimization
Hi Shamik, ??? You?can try?volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not.?If not,?put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem. best of luck. swati --- On Tue, 20/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: Re: [Wien] Fe and Ni volume optimization To: "A Mailing list for WIEN2k users" Date: Tuesday, 20 April, 2010, 3:01 PM Dear Swati Madam , ? I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury Hi Shamik, ??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements)? in optimize.job script. It will work. best wishes. swati --- On Tue, 20/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: [Wien] Fe and Ni volume optimization To: "A Mailing list for WIEN2k users" Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as "error in LAPW0" and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/1ab969fa/attachment.htm>
[Wien] Fe and Ni volume optimization
Hi Shamik, ??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements)? in optimize.job script. It will work. best wishes. swati --- On Tue, 20/4/10, shamik chakrabarti wrote: From: shamik chakrabarti Subject: [Wien] Fe and Ni volume optimization To: "A Mailing list for WIEN2k users" Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as "error in LAPW0" and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/b34a8798/attachment.htm>
