Re: [Wien] Broadening error in TELNES3
In a slightly related bug, my telnes3 isn't writing an E0 parameter when it overwrites the case.inb file, which is now required. A. Yamaguchi below has a valid case.inb, but I imagine it is adapted from SRC_templates after telnes is run. This results in an error in 'broadening.error': 'BROADE' - input file has wrong format or is corrupt! The attached patch for SRC_telnes3 will have it write the old default of E0 = 0, though you may instead want E0=8.00 as in the new case.inb, or to have a value read out of case.innes or w2web -- Eamon McDERMOTT Postdoc EELS spectra simulation Département des Technologies Silicium Laboratoire dElectronique et de Technologie de lInformation eamon.mcderm...@cea.fr Leti, technology research institute Commissariat à lénergie atomique et aux énergies alternatives T. +33 4 38 78 18 48 F. +33 4 38 78 52 73 M. +33 7 68 32 93 52 www.leti.fr | Leti is a member of the Carnot Institutes network -Original Message- From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Tuesday, January 10, 2017 14:01 To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Broadening error in TELNES3 Yes, there is a severe bug in broadening.f of WIEN2k_16/SRC_broadening: The corrected part of the code should look like: ! *** READING THE SPECTRUM ! first scan the file to count the header lines : nimax=0 header=0 1 read(47,'(a11)',end=2) status if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.' ') then In the last line status has been changed against modus. I'm reading now the variable "status", and thus we need to check the content of "status and not of "modus". Thanks for the report and the fix. Regards I'm reading now into the On 01/10/2017 08:04 AM, Gavin Abo wrote: > Caused by a bug in SRC_broadening/broadening.f? > > The read statement on line 163 has status (a CHARACTER *11), but > previous WIEN2k 14.2 had modus (a CHARACTER *4). > > On line 164, there is: > > if (modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.' ') then > > The WIEN2k update page [ > http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] says: > > SRC_broadening: broadening.f (better recognition of comment lines > > My guess is that the number of characters the input file could handle > was increased from 4 to 11 characters, but the check for the header > counter wasn't changed to: > > if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.' > ') then > > Thus, the '0 lines' for the number of header lines in your output, > which is likely not the case when you check STO-test.elnes. > > On 1/5/2017 1:23 AM, Atsushi Yamaguchi wrote: >> >> Dear WIEN2k users, >> >> >> >> An error occurs in x broadening of TELNES3 in WIEN2k_16.1. >> >> The details of the error are as follows. >> >> >> >>0 lines1014 lines >> >> forrtl: severe (59): list-directed I/O syntax error, unit 47, file >> /net/h86/WIEN2k/STO-test/STO-test.elnes >> >> Image PCRoutineLine >> Source >> >> broadening 0042A94A Unknown Unknown >> Unknown >> >> broadening 00428547 Unknown Unknown >> Unknown >> >> broadening 00404B9B MAIN__201 >> broadening.f >> >> broadening 00403156 Unknown Unknown >> Unknown >> >> libc.so.6 00321B41ED1D Unknown Unknown >> Unknown >> >> broadening 00403059 Unknown Unknown >> Unknown >> >> 0.000u 0.012s 0:00.01 100.0%0+0k 0+16io 0pf+0w >> >> error: command /net/h86/home/wien16/WIEN/broadening broadening.def >> failed >> >> >> >> The case.inb file is as follows. >> >> >> >> O-K edge of STO >> >> ELNES >> >> 1 1 0 >> >> 0.0 1.0 0.0 >> >> 0.1558639190 0.1558639190 >> >> 1 0.00 >> >> 0.1 >> >> dummy >> >> 0.00 >> >> 0.000 >> >> 0.0 >> >> >> >> Note that x telnes3 is executed successfully, and the ELNES spectrum >> of unbroaded appears in the plot. >> >> What causes an error? >> >> Thank you. >> >> >> >> A. Yamaguchi >> > > > _
Re: [Wien] Broadening error in TELNES3
Yes, there is a severe bug in broadening.f of WIEN2k_16/SRC_broadening: The corrected part of the code should look like: ! *** READING THE SPECTRUM *** ! first scan the file to count the header lines : nimax=0 header=0 1 read(47,'(a11)',end=2) status if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.' ') then In the last line status has been changed against modus. I'm reading now the variable "status", and thus we need to check the content of "status and not of "modus". Thanks for the report and the fix. Regards I'm reading now into the On 01/10/2017 08:04 AM, Gavin Abo wrote: Caused by a bug in SRC_broadening/broadening.f? The read statement on line 163 has status (a CHARACTER *11), but previous WIEN2k 14.2 had modus (a CHARACTER *4). On line 164, there is: if (modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.' ') then The WIEN2k update page [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] says: SRC_broadening: broadening.f (better recognition of comment lines My guess is that the number of characters the input file could handle was increased from 4 to 11 characters, but the check for the header counter wasn't changed to: if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.' ') then Thus, the '0 lines' for the number of header lines in your output, which is likely not the case when you check STO-test.elnes. On 1/5/2017 1:23 AM, Atsushi Yamaguchi wrote: Dear WIEN2k users, An error occurs in x broadening of TELNES3 in WIEN2k_16.1. The details of the error are as follows. 0 lines1014 lines forrtl: severe (59): list-directed I/O syntax error, unit 47, file /net/h86/WIEN2k/STO-test/STO-test.elnes Image PCRoutineLine Source broadening 0042A94A Unknown Unknown Unknown broadening 00428547 Unknown Unknown Unknown broadening 00404B9B MAIN__201 broadening.f broadening 00403156 Unknown Unknown Unknown libc.so.6 00321B41ED1D Unknown Unknown Unknown broadening 00403059 Unknown Unknown Unknown 0.000u 0.012s 0:00.01 100.0%0+0k 0+16io 0pf+0w error: command /net/h86/home/wien16/WIEN/broadening broadening.def failed The case.inb file is as follows. O-K edge of STO ELNES 1 1 0 0.0 1.0 0.0 0.1558639190 0.1558639190 1 0.00 0.1 dummy 0.00 0.000 0.0 Note that x telnes3 is executed successfully, and the ELNES spectrum of unbroaded appears in the plot. What causes an error? Thank you. A. Yamaguchi ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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
Re: [Wien] Broadening error in TELNES3
Caused by a bug in SRC_broadening/broadening.f? The read statement on line 163 has status (a CHARACTER *11), but previous WIEN2k 14.2 had modus (a CHARACTER *4). On line 164, there is: if (modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.' ') then The WIEN2k update page [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] says: SRC_broadening: broadening.f (better recognition of comment lines My guess is that the number of characters the input file could handle was increased from 4 to 11 characters, but the check for the header counter wasn't changed to: if (status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.' ') then Thus, the '0 lines' for the number of header lines in your output, which is likely not the case when you check STO-test.elnes. On 1/5/2017 1:23 AM, Atsushi Yamaguchi wrote: Dear WIEN2k users, An error occurs in x broadening of TELNES3 in WIEN2k_16.1. The details of the error are as follows. 0 lines1014 lines forrtl: severe (59): list-directed I/O syntax error, unit 47, file /net/h86/WIEN2k/STO-test/STO-test.elnes Image PCRoutineLine Source broadening 0042A94A Unknown Unknown Unknown broadening 00428547 Unknown Unknown Unknown broadening 00404B9B MAIN__201 broadening.f broadening 00403156 Unknown Unknown Unknown libc.so.6 00321B41ED1D Unknown Unknown Unknown broadening 00403059 Unknown Unknown Unknown 0.000u 0.012s 0:00.01 100.0%0+0k 0+16io 0pf+0w error: command /net/h86/home/wien16/WIEN/broadening broadening.def failed The case.inb file is as follows. O-K edge of STO ELNES 1 1 0 0.0 1.0 0.0 0.1558639190 0.1558639190 1 0.00 0.1 dummy 0.00 0.000 0.0 Note that x telnes3 is executed successfully, and the ELNES spectrum of unbroaded appears in the plot. What causes an error? Thank you. A. Yamaguchi ___ 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] Broadening error in TELNES3
Dear WIEN2k users, An error occurs in x broadening of TELNES3 in WIEN2k_16.1. The details of the error are as follows. 0 lines1014 lines forrtl: severe (59): list-directed I/O syntax error, unit 47, file /net/h86/WIEN2k/STO-test/STO-test.elnes Image PCRoutineLineSource broadening 0042A94A Unknown Unknown Unknown broadening 00428547 Unknown Unknown Unknown broadening 00404B9B MAIN__201 broadening.f broadening 00403156 Unknown Unknown Unknown libc.so.6 00321B41ED1D Unknown Unknown Unknown broadening 00403059 Unknown Unknown Unknown 0.000u 0.012s 0:00.01 100.0%0+0k 0+16io 0pf+0w error: command /net/h86/home/wien16/WIEN/broadening broadening.def failed The case.inb file is as follows. O-K edge of STO ELNES 1 1 0 0.0 1.0 0.0 0.1558639190 0.1558639190 1 0.00 0.1 dummy 0.00 0.000 0.0 Note that x telnes3 is executed successfully, and the ELNES spectrum of unbroaded appears in the plot. What causes an error? Thank you. A. Yamaguchi ___ 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
