[Wien] Initialization error
Dear wien2k users and respected P. Blaha, I have a problem during initialization for spin polarized calculation using wien2k. while I am running the init_lapw I am getting an error during selection of energy to separate core and valence states. The error is : SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) -9.2 STOP LSTART ENDS STOP 1.020u 0.037s 0:05.98 17.5%0+0k 0+0io 0pf+0w WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS check in ZnVOPO.outputst how much core charge leaks out eventually you need to select a smaller ECORE or larger spheres I have got one such topic in mailing list of wien2k and It is said there that to resolve the problem I have to reduce the ECORE or increase the R0. I did not find any ECORE tag ,but I increased R0. But Ii was still showing the same error. I am really confused about the problem. Could anyone please help me to solve the issue.Thanks in advance. Santu Baidya SNBNCBS,Kolkata -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110729/caf7dc45/attachment.htm>
[Wien] Reg: orbital magnetic moment
Dear User I am using WIEN2k and I got some error. I am trying to calculate the orbital magnetic moment and for that I am using the command to run the calculation with Spin orbit coupling like runsp_lapw -so -dm But after executing this command I am getting the error stop error: the required input file case.indmc for the next step could not be found please give suggestion in this regards -- -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad.
[Wien] problem on electronic structure in slab
Dear wien2k developers and users: I've performed a calculation on a slab. My original purpose is to investigate the surface electronic structure, which should be different from the bulk one in my thought. The supercell is composed of a slab consisting 17 atomic layers and vacuum of 12 angstrom between periodic slab arrays. PBE parameterization of density functional has been used in calculation. To my surprise, an unusual phenomena has been found in DOS (density of states) result that the position of valence band maximum (VBM) at surface and central layer are exactly the same. Actually, VBM in all LDOS (layer density of states) are precisely at the same energy position. Of course, the shape of DOS varies in different layers. But the edge of DOS peak are aligned to the same energy position from surface to central layer. That is to say, if DOS at a energy is zero in one layer, it will be zero at any other layer. And if DOS at a energy is not zero in one layer, it will never be zero at any other layer, even as small as 10^-5, but never would it be zero. This phenomena brings a trouble that transitions such as metal to insulator or half-metal to metal from bulk to surface cannot be simulated in my slab model. For example, result (de Wijs and de Groot, PRB, 64, 020402) on (111) slab of NiMnSb cannot be well reproduced in my calculation, because DOS at the Fermi level in minority spin channel at central layer is not absolute zero in my result although it is very small. So I post this letter here, asking for help. Is it a character of result from DFT program that DOS at different layer in a slab have the same edge, or did I make my calculation wrong? Sincerely yours, Aaron -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110729/e4bbbdca/attachment.htm>
[Wien] Reg: orbital magnetic moment
The problem is probably exactly what the error message says: you missed to generate a proper case.indmc. From your description I suspect that you did not do initso (use w2web for this and read the UG on the procedure) Best regards On Fri, 29 Jul 2011 13:05:36 +0530, bobli rekharam wrote: > Dear User > > > I am using WIEN2k and I got some error. I am trying to calculate the > orbital magnetic moment and for that I am > using the command to run the calculation with Spin orbit coupling > like > runsp_lapw -so -dm > But after executing this command I am getting the error > stop error: the required input file case.indmc for the next step > could > not be found >please give suggestion in this regards > -- -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564
[Wien] Reg: orbital magnetic moment
Hi, Do the following steps and it will work: Step 1: Add case.indmc file. Here is a sample for calculating orbital moments for two atoms. For the 1st atom it will calculate moment of d orbital and for the 2nd atom it will calculate moments of p and d orbitals. case.indmc -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2index of 1st atom, number of L's, L1 2 2 1 2index of 2nd atom, number of L's, L1 1 3 r-index, (l,s)index Step 2: Do scf calculations with spin-orbit runsp_lapw -so Step 2: After SO calculation is converged do x lapwdm -c -so -up The result will be in case.scfdmup Best, Fhokrul > Date: Fri, 29 Jul 2011 13:05:36 +0530 > From: swetarekharam at gmail.com > To: wien-request at zeus.theochem.tuwien.ac.at; wien at > zeus.theochem.tuwien.ac.at > Subject: [Wien] Reg: orbital magnetic moment > > Dear User > > > I am using WIEN2k and I got some error. I am trying to calculate the > orbital magnetic moment and for that I am > using the command to run the calculation with Spin orbit coupling like > runsp_lapw -so -dm > But after executing this command I am getting the error > stop error: the required input file case.indmc for the next step could > not be found >please give suggestion in this regards > -- > > -- > Swetarekha Ram, > Research Scholar, > Dept. of Physics, > IIT Hyderabad. > ___ > 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/20110729/02f38518/attachment.htm>
[Wien] commenting out the line "ulimit -s unlimit" from .bashrc?
Dear Wien2k users, I've come across an issue when running WIEN2k 11 in a cluster (PBS Pro, SUSE Linux Enterprise Server 10 (x86_64)) for the Stack size setting permission: It was the system policy that a user is not allowed to set the stack size in anyway. That is: "ulimit -s whateveramount" is not allowed - so for the line inserted in my .bashrc file by WIEN, how do I go around this problem? The system support is not changing anything for this in his side (but he said that "the stack size is unlimited on computer nodes when users run jobs"). So can I just delete this line from the .bashrc file? Would that affect the WIEN2k execution? Thank you, Qiwen Yao ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 **
[Wien] commenting out the line "ulimit -s unlimit" from .bashrc?
Delete the line -- if he has already set it as unlimited. On Fri, Jul 29, 2011 at 5:19 AM, Dr Qiwen YAO wrote: > Dear Wien2k users, > I've come across an issue when running WIEN2k 11 in a cluster (PBS Pro, SUSE > Linux Enterprise Server 10 (x86_64)) for the Stack size setting permission: > It was the system policy that a user is not allowed to set the stack size in > anyway. ?That is: > "ulimit -s whateveramount" is not allowed - so for the line inserted in my > .bashrc file by WIEN, how do I go around this problem? The system support is > not changing anything for this in his side (but he said that "the stack size > is unlimited on computer nodes when users run jobs"). So can I just delete > this line from the .bashrc file? Would that affect the WIEN2k execution? > > Thank you, > > Qiwen Yao > > ** > > Dr QiWen YAO > > JSPS Fellow > Multifunctional Materials Group > Optical and Electronic Materials Unit > Environment and Energy Materials Research Division > > National Institute for Materials Science > > 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan > Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 > > ** > > ___ > 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/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] commenting out the line "ulimit -s unlimit" from .bashrc?
Thank you very much for your guidance Professor Marks. Kind regards, Qiwen Yao --Original Message-- From:"Laurence Marks" To:"A Mailing list for WIEN2k users" Cc: Subject:Re: [Wien] commenting out the line "ulimit -s unlimit" from .bashrc? Date:07/29/2011 06:14:14 AM(-0500) >Delete the line -- if he has already set it as unlimited. > >On Fri, Jul 29, 2011 at 5:19 AM, Dr Qiwen YAO wrote: >> Dear Wien2k users, >> I've come across an issue when running WIEN2k 11 in a cluster (PBS Pro, SUSE >> Linux Enterprise Server 10 (x86_64)) for the Stack size setting permission: >> It was the system policy that a user is not allowed to set the stack size in >> anyway. ?That is: >> "ulimit -s whateveramount" is not allowed - so for the line inserted in my >> .bashrc file by WIEN, how do I go around this problem? The system support is >> not changing anything for this in his side (but he said that "the stack size >> is unlimited on computer nodes when users run jobs"). So can I just delete >> this line from the .bashrc file? Would that affect the WIEN2k execution? >> >> Thank you, >> >> Qiwen Yao >> >> ** >> >> Dr QiWen YAO >> >> JSPS Fellow >> Multifunctional Materials Group >> Optical and Electronic Materials Unit >> Environment and Energy Materials Research Division >> >> National Institute for Materials Science >> >> 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan >> Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 >> >> ** >> >> ___ >> 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/ >Research is to see what everybody else has seen, and to think what >nobody else has thought >Albert Szent-Gyorgi >___ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 **
[Wien] error "setrlimit(): Invalid argument"
Dear Wien2k users, I am now facing a new but related error to the previous one: Now the error says: setrlimit(): Invalid argument stop error My OS: Cluster, PBS Pro (SGI ProPack6SP2 AltixXE 250 2CPU/8core 32GB Memory), Suse Enterprise Server 10 (x86-64), I am using ssh login. After I have the supercell struct file in place and init_lapw, in the working directory I do "run_lapw -p -ec 0.0001" - then instantly I got the above mentioned error, the lapw does not seem to start running at all. A "ls -l *.error" gives four error files but all of them are of size of zero. Originally I traced the similar error to the Stack size setting problem, and with Professor Marks' help I had commented out the line "ulimit -s unlimit" out from my .bashrc file, and I have logout the cluster and relogin more than twice. I search the email achieve without result, I googled it but it points to me the same place as I previously had (Stack Size setting issue - but that is no an issue at lest in the .bashrc file anymore) - Now I don't know where to go from here. Any help/hint would be much appreciated. Thank you very much. Kind regards, Qiwen === --Original Message-- From:"Laurence Marks" To:"A Mailing list for WIEN2k users" Cc: Subject:Re: [Wien] commenting out the line "ulimit -s unlimit" from .bashrc? Date:07/29/2011 06:14:14 AM(-0500) >Delete the line -- if he has already set it as unlimited. > >On Fri, Jul 29, 2011 at 5:19 AM, Dr Qiwen YAO wrote: >> Dear Wien2k users, >> I've come across an issue when running WIEN2k 11 in a cluster (PBS Pro, SUSE >> Linux Enterprise Server 10 (x86_64)) for the Stack size setting permission: >> It was the system policy that a user is not allowed to set the stack size in >> anyway. ?That is: >> "ulimit -s whateveramount" is not allowed - so for the line inserted in my >> .bashrc file by WIEN, how do I go around this problem? The system support is >> not changing anything for this in his side (but he said that "the stack size >> is unlimited on computer nodes when users run jobs"). So can I just delete >> this line from the .bashrc file? Would that affect the WIEN2k execution? >> >> Thank you, >> >> Qiwen Yao >> >> ** >> >> Dr QiWen YAO >> >> JSPS Fellow >> Multifunctional Materials Group >> Optical and Electronic Materials Unit >> Environment and Energy Materials Research Division >> >> National Institute for Materials Science >> >> 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan >> Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 >> >> ** >> >> ___ >> 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/ >Research is to see what everybody else has seen, and to think what >nobody else has thought >Albert Szent-Gyorgi >___ >Wien mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 **
[Wien] error "setrlimit(): Invalid argument"
6 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/ >>Research is to see what everybody else has seen, and to think what >>nobody else has thought >>Albert Szent-Gyorgi >>___ >>Wien mailing list >>Wien at zeus.theochem.tuwien.ac.at >>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ** > > Dr QiWen YAO > > JSPS Fellow > Multifunctional Materials Group > Optical and Electronic Materials Unit > Environment and Energy Materials Research Division > > National Institute for Materials Science > > 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan > Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 > > ** > > ___ > 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/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- A non-text attachment was scrubbed... Name: W2kutils.c Type: text/x-csrc Size: 7780 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110729/3986d9d0/attachment.c> -- next part -- A non-text attachment was scrubbed... Name: W2kutils.h Type: text/x-chdr Size: 670 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110729/3986d9d0/attachment.h>
[Wien] error "setrlimit(): Invalid argument"
Yes, and anywhere else (mixer, perhaps some others ) -- do "ls */W2kutils.c" N.B., of course you only need to recompile the relevant directories. On Fri, Jul 29, 2011 at 12:51 PM, Dr Qiwen YAO wrote: > Dear Professor Marks, > The file W2kutils.h you sent is identical to the ones in these three > directories - they are with the exact same size and I have also checked line > by line - no difference found. Both of these original files in my installed > WIEN are the same as the corresponding ones at the Wien2k site - I have also > checked that. > > The file W2kutils.c you sent is newer (last changed date Aug 2010) compared > to the ones I have in the three directories (time-stamp: Jan 2010). So I > replaced this file in the SRC_lapw0 directory and recompiled the WIEN2k, and > run "x lapw0 -p" successfully - see below: > > a010220 at asahi01:/data1/a010220/wiendata/SrNdCoO4> x lapw0 -p > starting parallel lapw0 at Sat Jul 30 02:29:08 JST 2011 > .machine0 : processors > running lapw0 in single mode > ?LAPW0 END > 293.950u 11.848s 5:07.46 99.4% 0+0k 0+0io 252pf+0w > > > So it seems that you've solve the problem! > > Should i also do the same to the file W2kutils.c for the other two > (SRC_lap1,2) directories and recompile the WIEN and then run the parallel job > ? > > Thank you so much for your time and help. > > Kind regards, > Qiwen > > --Original Message-- > From:"Laurence Marks" > To:"A Mailing list for WIEN2k users" > Cc: > Subject:Re: [Wien] error "setrlimit(): Invalid argument" > Date:07/29/2011 10:24:49 AM(-0500) >>Please check your version of the two attached files against what you >>have in SRC_lapw0,1,2 . (I think the attached is the latest version, >>but please also check the Wien2k site, just one of SRC_lapw0.) If they >>are different, copy what you have "somewhere" then replace them in >>SRC_lapw0 (as a test), recompile and just run "x lapw0 -p". >> >>This may be one of many things, but it is related to these files: >>a) Your C compiler is strange (which did you use, icc or gcc?) >>b) Your sysadmin has prevented you as a user from making the call >> >>At worst, comment out the w2k_extend_limits() subroutine. Maybe your >>sysadmin can help work out what is appropriate for your system -- >>unfortunately C is not as standard as fortran. (We can then patch >>around this in the future.) >> >>Quick explanation. If you look back in the mailing list, you will find >>about once a week, an error/email associated with ulimit. This got >>worse with openmpi since in this code there is no way to set the >>stacksize. This subroutine does it for you, but is not working on your >>system for some reason. There was a similar bug on a Mac which I >>believe is cured with this version. >> >>On Fri, Jul 29, 2011 at 9:23 AM, Dr Qiwen ?YAO >>wrote: >>> Dear Wien2k users, >>> >>> I am now facing a new but related error to the previous one: Now the error >>> says: setrlimit(): Invalid argument ? stop error >>> My OS: Cluster, PBS Pro (SGI ProPack6SP2 AltixXE 250 2CPU/8core 32GB >>> Memory), Suse Enterprise Server 10 (x86-64), I am using ssh login. >>> >>> After I have the supercell struct file in place and init_lapw, in the >>> working directory I do "run_lapw -p -ec 0.0001" ?- then instantly I got the >>> above mentioned error, the lapw does not seem to start running at all. >>> >>> A "ls -l *.error" gives four error files but all of them are of size of >>> zero. >>> >>> Originally I traced the similar error to the Stack size setting problem, >>> and with Professor Marks' help I had commented out the line "ulimit -s >>> unlimit" out from my .bashrc file, and I have logout the cluster and >>> relogin more than twice. >>> >>> I search the email achieve without result, I googled it but it points to me >>> the same place as I previously had (Stack Size setting issue - but that is >>> no an issue at lest in the .bashrc file anymore) - Now I don't know where >>> to go from here. >>> >>> Any help/hint would be much appreciated. >>> >>> Thank you very much. >>> >>> Kind regards, >>> Qiwen >>> >>> === >>> >>> --Original Message-- >>> From:"Laurence Marks" >>> To:"A Mailing list for WIEN2k users" >>> Cc: >>> Subject:Re: [Wien] commenting out the line "ulimit -s unlimit" from .bashrc? >>> Date:07/29/2011 06:14:14 AM(-0500) Delete the line -- if he has already set it as unlimited. On Fri, Jul 29, 2011 at 5:19 AM, Dr Qiwen ?YAO wrote: > Dear Wien2k users, > I've come across an issue when running WIEN2k 11 in a cluster (PBS Pro, > SUSE Linux Enterprise Server 10 (x86_64)) for the Stack size setting > permission: It was the system policy that a user is not allowed to set > the stack size in anyway. ?That is: > "ulimit -s whateveramount" is not allowed - so for the line inserted in > my .bashrc file by WIEN, how do I go around this problem? The system > support is not changing anything for this
