[Wien] restricting magnetic moment of individual atom
Dear Wien2k Developers and user, hi, I'm studying charge transfer mechanisms within LaCaMnO3 which has a mixture of Mn+3 and Mn+4 oxidation state. it is AFM with 4 Mn atoms in unit cell. I want to fix magnetic moments of Mn atoms individually (i.e., different magnetic moments for different Mn atoms) any or all guidance will be appreciated. Thanks, Arshad -- *M. Arshad Farhan*EMMG, Physics Division, PINSTECH, Islamabad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Projection of Wavefunctions on bessel plane
Dear Wien users/developers, hi, i'm trying to figure out bands arising from surface states in the band structure of a slab geometry. one method reported in http://iopscience.iop.org/0953-8984/24/3/035502using VASP code is by projecting the wave function on top/bottom plane/layer of the unit cell (slab) can any body suggest me how can i do it in Wien2k. Regards, -- *M.Arshad Farhan* Dept of Chemistry, Pohang Univ of Sci Tech Pohang, Republic of Korea -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130321/18a05a0a/attachment.htm
[Wien] LAPW2 END
you can try looking in case.dayfile or case error file (some thing like * case_title.e???* for example in your case, it may be NiFe2O4.e???where *???* is job submission number to the cluster) there should be a total of 4 files case_title.e??? , case_title.pe??? , case_title.o??? and case_title.po??? by the way, case.def just tells you which files this program needs as input and which files it will produce after execution. On Tue, Oct 23, 2012 at 4:20 AM, Mohamed ouaissa m.ouaissa at yahoo.fr wrote: Dear WIEN2k users That's what i have found in data in files .def and .erros i have checked dndstart.def and i have found this: 6,'NiFe2O4.outputddn','unknown','formatted',0 13,'NiFe2O4.in0_std','unknown','formatted',0 14,'NiFe2O4.in0','old','formatted',0 15,'NiFe2O4.in2', 'old','formatted',0 17,'NiFe2O4.in1', 'old','formatted',0 16,'NiFe2O4.test','unknown','formatted',0 20,'NiFe2O4.struct', 'old','formatted',0 81,'NiFe2O4.rspdn','old','formatted',0 51,'NiFe2O4.clmdn','unknown','formatted',0 and in dndstart.error i have found nothing dnlapw1.def i have found this: 4,'NiFe2O4.klist', 'unknown','formatted',0 5,'NiFe2O4.in1', 'old','formatted',0 6,'NiFe2O4.output1dn','unknown','formatted',0 10,'./NiFe2O4.vectordn', 'unknown','unformatted',9000 11,'NiFe2O4.energydn', 'unknown','formatted',0 18,'NiFe2O4.vspdn', 'old','formatted',0 19,'NiFe2O4.vnsdn', 'unknown','formatted',0 20,'NiFe2O4.struct', 'old','formatted',0 21,'NiFe2O4.scf1dn', 'unknown','formatted',0 55,'NiFe2O4.vec','unknown','formatted',0 71,'NiFe2O4.nshdn','unknown','formatted',0 7,'NiFe2O4.vorbdn' ,'unknown','formatted',0 200,'./NiFe2O4.storeHinvdn', 'replace','unformatted',9000 and dnlapw1:error i have found nothing and dnlapw2.def i have found this: 2,'NiFe2O4.nshdn','unknown','formatted',0 3,'NiFe2O4.in1', 'unknown','formatted',0 4,'NiFe2O4.inso', 'unknown','formatted',0 5,'NiFe2O4.in2', 'old','formatted',0 6,'NiFe2O4.output2dn','unknown','formatted',0 7,'NiFe2O4.vorbdn','unknown','formatted',0 8,'NiFe2O4.clmvaldn','unknown','formatted',0 10,'./NiFe2O4.vectordn', 'unknown','unformatted',9000 11,'NiFe2O4.weightdn','unknown','formatted',0 13,'NiFe2O4.recprlist', 'unknown','unformatted',9000 14,'NiFe2O4.kgen','unknown','formatted',0 15,'NiFe2O4.tmpdn', 'unknown','unformatted',0 16,'NiFe2O4.qtldn', 'unknown','formatted',0 17,'NiFe2O4.weightaverdn','unknown','formatted',0 18,'NiFe2O4.vspdn', 'old','formatted',0 19,'NiFe2O4.vnsdn', 'unknown','formatted',0 20,'NiFe2O4.struct', 'old','formatted',0 21,'NiFe2O4.scf2dn', 'unknown','formatted',0 22,'NiFe2O4.rotlm', 'unknown','formatted',0 23,'NiFe2O4.radwfdn', 'unknown','formatted',0 24,'NiFe2O4.almblmdn', 'unknown','formatted',0 26,'NiFe2O4.weighdn', 'unknown','unformatted',0 27,'NiFe2O4.weighup', 'unknown','unformatted',0 29,'NiFe2O4.energyup','unknown','formatted',0 30,'NiFe2O4.energydn', 'unknown','formatted',0 32,'NiFe2O4.qdmftdn', 'unknown','formatted',0 34,'NiFe2O4.oubwindn', 'unknown','formatted',0 231,'NiFe2O4.dmftsym', 'unknown','formatted',0 and dnlapw2.error i have found nothing dnstart.def i have found this: 6,'NiFe2O4.outputd','unknown','formatted',0 13,'NiFe2O4.in0_std','unknown','formatted',0 14,'NiFe2O4.in0','old','formatted',0 15,'NiFe2O4.in2', 'old','formatted',0 17,'NiFe2O4.in1', 'old','formatted',0 16,'NiFe2O4.test','unknown','formatted',0 20,'NiFe2O4.struct', 'old','formatted',0 81,'NiFe2O4.rsp','old','formatted',0 51,'NiFe2O4.clmsum','unknown','formatted',0 and dnstart.error i have found nothing updstart.def i have found this : 6,'NiFe2O4.outputdup','unknown','formatted',0 13,'NiFe2O4.in0_std','unknown','formatted',0 14,'NiFe2O4.in0','old','formatted',0 15,'NiFe2O4.in2', 'old','formatted',0 17,'NiFe2O4.in1', 'old','formatted',0 16,'NiFe2O4.test','unknown','formatted',0 20,'NiFe2O4.struct', 'old','formatted',0 81,'NiFe2O4.rspup','old','formatted',0 51,'NiFe2O4.clmup','unknown','formatted',0 and updstart.error i have found nothing uplapw1.def i have found this : 4,'NiFe2O4.klist', 'unknown','formatted',0 5,'NiFe2O4.in1', 'old','formatted',0 6,'NiFe2O4.output1up','unknown','formatted',0 10,'./NiFe2O4.vectorup', 'unknown','unformatted',9000 11,'NiFe2O4.energyup', 'unknown','formatted',0 18,'NiFe2O4.vspup', 'old','formatted',0 19,'NiFe2O4.vnsup', 'unknown','formatted',0 20,'NiFe2O4.struct', 'old','formatted',0 21,'NiFe2O4.scf1up', 'unknown','formatted',0 55,'NiFe2O4.vec','unknown','formatted',0 71,'NiFe2O4.nshup','unknown','formatted',0 7,'NiFe2O4.vorbup'
[Wien] xcrysden large multipler k-points
actually, i used only 300 k-points and this specific problem arose when i tried to select k-path for band structure calculations. my system has monoclinic symmetry so there are a couple of special points in k-path i wanted to adopt with coordinates like (0.64xxx, 0.32xxx, 0.5). i selected the total number of divisions (k-points) of this path again 300. the code insists on having an integer coordinate with a multiplier. for 300 k-points, the multiplier was quite large and the integer coordinates printed in case.klist_band file were **. Prof. Tone asked for my structure file and he too got into same error. Let me copy - paste his reply: On Mon, 2012-07-16 at 17:37 +0900, ? wrote: here are the .struct file and complete .klist_band file. i tried to solve this problem by making separate kpath klist files for every two points. the idea was to join them manually use different multipliers for different path. Yes, you are right. I could reproduce your problems. I believe that the problem is due to Wien2K. Your case is a nasty case for Wien2K. Why? Because it insist on representing the real number (rational number) as the fraction p/q of two integers with a fixed format. As your case is not a high symmetry case, the p q numbers are simple too large and the stars () are displayed. As a work-around: you could use the coordinates of special k-points as given by xcrysden, and then you need to construct out of that semi-manually a klist file suitable for Wien2K (this would involve some manual editing + some small scripting to interpolate points between pairs of special k-points). Regards. Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) so, therefore i thought may be it is due to same problem you guys are discussing, just pushed my mail . . . . ;D any way, thnx. for ur reply. M. Arshad Farhan On Mon, Jul 30, 2012 at 3:32 PM, Gavin Abo gsabo at crimson.ua.edu wrote: What large values did you use in xcrysden for the multiplier and k-points? Someone else might be able to comment on whether you can use smaller values and still get accurate results. I see your posts on the xcrysden mailing list: http://www.democritos.it/pipermail/xcrysden/2012-July/001215.html http://www.democritos.it/pipermail/xcrysden/2012-July/001223.html From the posts, it looks like the number of k-points you used is possibly greater than 99672. You currently cannot use multipiler*k-points 5-digits (i.e., 99,999) If the larger outputted values are really needed, it could probably be done by changing all the 4I5 to say 4I8 in F/kPath.f that is in the xcrysden source package (xcrysden-1.5.53.tar.gz). However, you have to compile the xcrysden code. There are some useful instructions on the web for compiling the xcrysden source in Debian or Ubuntu ( https://sites.google.com/site/jamesanalytis/xcrysden-in-ubuntu-10-04), but have not seen for other Linux distributions if one wants to attempt it. Since your not quite a linux guy, you will probably want to send your struct file (while providing also the multiplier and k-points value used) to Tone as requested on the xcrysden mailing list so that a linux binary package with changes can be provided if needed. On 7/29/2012 7:54 PM, ? wrote: Dear Prof. Lawrance Gavin-Abo, i've not tested the latest version of Wien2k but, let me mention one more place where real*4 are used that is in the creation of case.klist_band. for any complicated coordinate in the k-path (mainly in monoclinic systems) by using Xcrysden, the multiplier goes shooting high and coordinate value exceeds real*4 consequently printing ** in places of k-point coordinates in case.klist_band file. the XcrySden developers claim it to be on part of Wien2k where it insists on real value but restricts it to 4 digits. if possible, please also look into it and of-course suggest me a solution as i'm quite not a linux guy. regards, ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * ?* Dept of Chemistry, Pohang Univ of Sci Tech Pohang, Republic of Korea -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120801/cba6c98d/attachment.htm
[Wien] WIEN2k 12 fft_modules
Dear Prof. Lawrance Gavin-Abo, i've not tested the latest version of Wien2k but, let me mention one more place where real*4 are used that is in the creation of case.klist_band. for any complicated coordinate in the k-path (mainly in monoclinic systems) by using Xcrysden, the multiplier goes shooting high and coordinate value exceeds real*4 consequently printing ** in places of k-point coordinates in case.klist_band file. the XcrySden developers claim it to be on part of Wien2k where it insists on real value but restricts it to 4 digits. if possible, please also look into it and of-course suggest me a solution as i'm quite not a linux guy. regards, On Mon, Jul 30, 2012 at 5:54 AM, Laurence Marks L-marks at northwestern.eduwrote: Almost certainly it is trickier than this. I expect that -O1 is truncating relevant variables to real*4 which is leading to problems. With -O2 the compiler may well be not bothering to truncate and, at the end of the space allocated for the variable, by luck the correct values are present. This is luck; the same type of bug can in other cases lead to segmentation violations when code gets overwritten. N.B., I think there are only two places where real*4 variables are used, in parts of aim and for storage of the Hamiltonian in lapw1. Everything else should be real*8. On Sun, Jul 29, 2012 at 3:05 PM, Gavin Abo gsabo at crimson.ua.edu wrote: I didn't use -r8. However, you are right. The scf cycle works correctly if I use -O1 -r8. So the higher optimizations -O2 and -O3 must be invoking the use of -r8, whereas -O0 and -O1 should be using the default -r4. On 7/29/2012 1:40 PM, Laurence Marks wrote: I have not tested, but it looks like you are probably right. There may be other cases where variables are not explicitly defined to be 8 bytes which are normally hidden by the use of -r8. Did you use -r8? On Sun, Jul 29, 2012 at 1:57 PM, Gavin Abo gsabo at crimson.ua.edu wrote: Dear Prof. Blaha, Thanks, the scf cycle runs correctly using -O2 or -O3 with the new files for the fftpack routines. However, the scf cycle of the TiC example does not converge with -O1 (in the lapw0 makefile) with wrong values in TiC.output0 such as the plane wave contribution. I don't know whether the problem is reproducible on another system. It seems to be due to IMPLICIT REAL*8 (A-H,O-Z) not being in the PIMACH function at the end of the fortran file fftpack_helpers.f. This line is in the function in the old file zfft3d.F. Kind Regards, Gavin On Thu, Jul 26, 2012 at 1:42 AM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Thank's for the report. The problem concerns lapw0, when compiled in sequential mode WITHOUT -DFFTW2 or -DFFTW3 in the Makefile (i.e. using the old fftpack routines instead of the new and faster fftw library). The fix suggested in the mail below does not work. Instead, you have to replace the 3 attached subroutines and recompile. (eramps.f, fft_modules.F fftpack_helpers.f) A corrected version is on the web. PB Am 25.07.2012 23:21, schrieb Gavin Abo: Dear Prof. Blaha, When I run the TiC example with WIEN2k 12 without k-point or mpi parallelization, the program stops in lapw2 with the error shown below. Here lapw2 cannot read the TiC.energy file, because it is missing data in it as lapw0 gives bad output such as a Density Integral with the value NaN in TiC.output0. The problem seems to be related to the new fft module. If lines 536-538 and 612-614 in SRC_lapw0/fft_modules.F: N2 = N+N DO 117 I=1,N2 C(I) = CH(I) are both changed to: DO 117 I=1,N C(I) = CH(I) Then, the error goes way. On my system, N was the number 64. The array C had a size of 64, such that the loop is indexing outside the array (N2 = 128). In Wien2k 11, TiC.output0 had: PLANE WAVE CONTRIBUTION -0.235589 :DEN : DENSITY INTEGRAL = -754.35311720 (Ry) In Wien2k 12 with both changes made in fft_modules.F, TiC.output0 had: PLANE WAVE CONTRIBUTION -0.049778 :DEN : DENSITY INTEGRAL = -753.97972930 (Ry) The density integral value is about the same, but the plane wave contribution value may be significantly different. So I'm not completely sure if my change is correct. Therefore, please let me know if a different change is needed. Thanks, Gavin forrtl: severe (59): list-directed I/O syntax error, unit 30, file /home/gavin/wien/wiendata/TiC/TiC.energy Image PCRoutine LineSource lapw2 0053676A Unknown Unknown Unknown lapw2 00535266 Unknown Unknown Unknown lapw2 004DFA30 Unknown Unknown Unknown lapw2 0049BDEF Unknown Unknown Unknown lapw2 0049B2F7 Unknown Unknown Unknown lapw2 004C10B3 Unknown
[Wien] QTL-B Error
Dear stefaan,i checked my case.in1c file, it does not have any other line for L=2. . . .. . . 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1. . .. . . also the output file case.scf1up has it: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mn3:e__0007: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW:E1_0007: E( 1)=0.3000 APW+lo:E1_0007: E( 1)= -3.2885 E(BOTTOM)= -3.322 E(TOP)= -3.255 LOCAL ORBITAL:E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 APW+lo:E0_0007: E( 0)=0.3000 APW+lo hope you can guide me further.Regards,M. Arshad Farhan Date: Wed, 4 Jul 2012 09:06:24 +0200 From: Stefaan.Cottenier at UGent.be To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] QTL-B Error Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry is for a semicore state. There should be another line for atom 7 in your case.in1 with L=2, and with a strongly negative linearization energy. Change it to -3.2, and see whether the problem has gone. Stefaan On 4/07/2012 7:54, ? wrote: Dear Wien Users and Developers, i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facing the case.scf2 has Energy to separate low and high energystates: -0.38613 :NOE : NUMBER OF ELECTRONS = 212.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 while the QTL-B error has the line: with *negative value of Energy* QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM=7 L= 2 Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) E(bottom). :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 the case discussed in UG has all the energy values having same sign but in this case, i'm confused. one more thing, the structure has reduced symmetry this Atom 7 is Mn as are Atom # 5, 6 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. please help me , Regards, M. Arshad Farhan ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/09b8da95/attachment.htm
[Wien] help Required
Dear Wien Users and Developers, i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facingthe case.scf2 has Energy to separate low and high energystates: -0.38613:NOE : NUMBER OF ELECTRONS = 212.000:FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 while the QTL-B error has the line: with negative value of Energy QTL-B VALUE .EQ. 30.11787 in Band of energy -3.28095 ATOM=7 L= 2 Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) E(bottom). :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 the case discussed in UG has all the energy values having same sign but in this case, i'm confused. one more thing, the structure has reduced symmetry this Atom 7 is Mn as are Atom # 5, 6 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. please help me , Regards,M. Arshad Farhan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120704/d70a4226/attachment.htm
[Wien] QTL-B Error
Dear stefaan, i checked my case.in1c file, it does not have any other line for L=2. . . .. . . 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1. . .. . . also the output file case.scf1up has it: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mn3:e__0007: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW:E1_0007: E( 1)=0.3000 APW+lo:E1_0007: E( 1)= -3.2885 E(BOTTOM)= -3.322 E(TOP)= -3.255 LOCAL ORBITAL:E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 APW+lo:E0_0007: E( 0)=0.3000 APW+lo hope you can guide me further.Regards,M. Arshad Farhan Date: Wed, 4 Jul 2012 09:06:24 +0200 From: Stefaan.Cottenier at UGent.be To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] QTL-B Error Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry is for a semicore state. There should be another line for atom 7 in your case.in1 with L=2, and with a strongly negative linearization energy. Change it to -3.2, and see whether the problem has gone. Stefaan On 4/07/2012 7:54, ? wrote: Dear Wien Users and Developers, i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facing the case.scf2 has Energy to separate low and high energystates: -0.38613 :NOE : NUMBER OF ELECTRONS = 212.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 while the QTL-B error has the line: with *negative value of Energy* QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM=7 L= 2 Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) E(bottom). :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 the case discussed in UG has all the energy values having same sign but in this case, i'm confused. one more thing, the structure has reduced symmetry this Atom 7 is Mn as are Atom # 5, 6 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. please help me , Regards, M. Arshad Farhan ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120704/05d12d1f/attachment.htm
[Wien] help required for crashed parallel LAPW2
Dear Wien Users,hi,i'm facing problem in running parallel scf cycle. there's no actual error msg in the case.dayfile or case.e??? log ; so i'm confused as to what actually the problem is ! the .machines files which is automatically generated has this form: granularity:1 extrafine:1 1:node13 1:node13 1:node13 1:node13 1:node13 1:node13 1:node13 1:node13 1:node14 1:node14 1:node14 1:node14 1:node14 1:node14 1:node14 1:node14 the dnlapw2.error file has these few words: ** testerror: Error in Parallel LAPW2 the error log shows this : forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /home/mafarhan/WIEN2k/case/case.scf2dn_22 i suppose, it could not keep track of the split it had made in the previous step. i should mention that single job (without parallelization) works well ! please help me , Regards,M. Arshad Farhan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120612/780d3088/attachment.htm
[Wien] FW: [NDR] Delivery Failure Notice : parallel LAPW2 crash
respected prof. Blaha,i am facing problems in parallel execution, i sent an email to wien mailing list (which i recieve emails all the time) but it gives this error.please designate my email address as permitted sender host (SPF) as the error says. Also i will be very grateful for guiding me about my parallel job crashing . . . . Regards, Arshad Farhan From: postmaster at postech.ac.kr To: arshadfarhan at hotmail.com Subject: [NDR] Delivery Failure Notice : [Wien] parallel LAPW2 crash List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 6 Jun 2012 12:16:32 +0900 Your message cannot be delivered to the following recipients: Recipient :ysj at gsnu.ac.kr Reason:550 Your E-Mail Address does not designate Permitted Sender Hosts(SPF) --Forwarded Message Attachment-- From: arshadfar...@hotmail.com To: wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 6 Jun 2012 12:25:56 +0900 Subject: [Wien] parallel LAPW2 crash Dear Wien user, i'm trying to minimize the internal positions by: min -p -sp -j runsp_lapw -I -i 80 -fc 1. -p the parallel settings are: MPICH_HOME=/opt/mpi/gcc/mpich-1.2.7p1 MPICH_EXEC=$MPICH_HOME/bin/mpirun and my parallel job crashes every time with the error: forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /home/mafarhan/WIEN2k/case2/case2.scf2up_2 Image PCRoutineLineSource sumpara004A4D9D Unknown Unknown Unknown sumpara004A38A5 Unknown Unknown Unknown sumpara00453E69 Unknown Unknown Unknown sumpara0041890F Unknown Unknown Unknown sumpara00418142 Unknown Unknown Unknown sumpara00421BDD Unknown Unknown Unknown sumpara0041203F Unknown Unknown Unknown sumpara0040CCB5 Unknown Unknown Unknown sumpara004030BA Unknown Unknown Unknown libc.so.6 00376C21D994 Unknown Unknown Unknown sumpara00402FD9 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory however, the scf cycle finishes without any error when executed without parallel tag please help me, Regards, M. Arshad Farhan ___ 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/20120607/8a9b0d71/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: ATT1 URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120607/8a9b0d71/attachment.bat -- next part -- DQpZb3VyIG1lc3NhZ2UgY2FuJ3QgYmUgZGVsaXZlcmVkIHRvIHRoZSBmb2xsb3dpbmcgcmVjaXBp ZW50czoNCg0KUmVwb3J0LU1UQTogRE5TOyBtYWlsNi5wb3N0ZWNoLmFjLmtyDQpSZW1vdGUtTVRB OiAyMDMuMjU1LjEuNTANClJlY2lwaWVudDogUkZDODIyOyB5c2pAZ3NudS5hYy5rcg0KQWN0aW9u OiBmYWlsZWQNClN0YXR1czogDQpEaWFnbm9zdGljLWNvZGU6IDU1MCBZb3VyIEUtTWFpbCBBZGRy ZXNzIGRvZXMgbm90IGRlc2lnbmF0ZSBQZXJtaXR0ZWQgU2VuZGVyIEhvc3RzKFNQRikNCg0KVGhp cyByZXBvcnQgcmVsYXRlcyB0byBhIG1lc3NhZ2UgeW91IHNlbnQgd2l0aCB0aGUgZm9sbG93aW5n IGhlYWRlciBmaWxlZHM6DQpSZWNlaXZlZDogZnJvbSBbMTQxLjIyMy4xLjExMV0gKFsxNDEuMjIz LjEuMTExXSkgDQogICAgICAgICAgYnkgbWFpbDYucG9zdGVjaC5hYy5rciAoWzE0MS4yMjMuMS4x MTJdKSANCiAgICAgICAgICB3aXRoIEVTTVRQIGlkIDEzMzg5NTI1OTEuODk3Njg3LjUyMDQ2NzM2 Lm1haWw2DQogICAgICAgICAgZm9yIDx5c2pAZ3NudS5hYy5rcj47IA0KICAgICAgICAgIFdlZCwg MDYgSnVuIDIwMTIgMTI6MTY6MzEgKzA5MDAgKEtTVCkgDQpYLUhFTE86IGhlbG8gaG90bWFpbC5j b20NClgtUkVDRUlWRUQtSVA6IDE0MS4yMjMuMS4xDQpSZWNlaXZlZDogZnJvbSAxNDEuMjIzLjEu MSgxNDEuMjIzLjEuMSkNCglhdCBXZWQsIDA2IEp1biAyMDEyIDEyOjI2OjQ0ICswOTAwDQoJYnkg cG9zdGVjaC5hYy5rciB3aXRoIEVTTVRQIENyZWRpU2hpZWxkDQpYLU1BSUwtRlJPTTogYXJzaGFk ZmFyaGFuQGhvdG1haWwuY29tDQpSZWNlaXZlZDogbG9jYWxob3N0KGxvY2FsaG9zdCkNCglhdCBX ZWQsIDA2IEp1biAyMDEyIDEyOjI2OjQzICswOTAwDQoJYnkgbG9jYWxob3N0IHdpdGggU01UUCBD cmVkaU1haWwNClgtRndkLVRvOiB5c2pAcG9zdGVjaC5hYy5rciA9PiB5c2pAZ3NudS5hYy5rcg0K UmVjZWl2ZWQ6IGZyb20gMTQxLjIyMy4xLjEgKDE0MS4yMjMuMS4xKSANCglhdCBDcmVkaU1haWwg d2l0aCBFU01UUCBNb2JpZ2VuDQoJYnkgcHRtYWlsMDQ7V2VkLCAwNiBKdW4gMjAxMiAxMjoyNjo0 MiArMDkwMA0KWC1Nc2dJRDogMTMzODk1MzIwMzM0OTYwOS4wMTg1ODAubG9jYWxob3N0DQpNZXNz YWdlLUlkOiA8MTMzODk1MzIwMzM0OTYwOS4wMTg1ODAubG9jYWxob3N0QGxvY2FsaG9zdD4NClkt TUFJTC1DTEFTUzogTm9uZQ0KWC1SRUNFSVZFRC1JUDogMTQxLjIyMy4xLjENClgtSEVMTzogZWhs
[Wien] parallel LAPW2 crash
Dear Wien user, i'm trying to minimize the internal positions by: min -p -sp -j runsp_lapw -I -i 80 -fc 1. -p the parallel settings are: MPICH_HOME=/opt/mpi/gcc/mpich-1.2.7p1 MPICH_EXEC=$MPICH_HOME/bin/mpirun and my parallel job crashes every time with the error: forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /home/mafarhan/WIEN2k/case2/case2.scf2up_2 Image PCRoutineLineSource sumpara004A4D9D Unknown Unknown Unknown sumpara004A38A5 Unknown Unknown Unknown sumpara00453E69 Unknown Unknown Unknown sumpara0041890F Unknown Unknown Unknown sumpara00418142 Unknown Unknown Unknown sumpara00421BDD Unknown Unknown Unknown sumpara0041203F Unknown Unknown Unknown sumpara0040CCB5 Unknown Unknown Unknown sumpara004030BA Unknown Unknown Unknown libc.so.6 00376C21D994 Unknown Unknown Unknown sumpara00402FD9 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory however, the scf cycle finishes without any error when executed without parallel tag please help me, Regards,M. Arshad Farhan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606/b8941172/attachment.htm
