[Wien] error in scf run
Dear wien2k expert, I have installed wien2k version 12.1 in ubuntu system succesfully with no error in compilation. I am running TiC example. I am getting this error in scf running. hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 4ETEST: .109225475000 CTEST: .4629260 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 5ETEST: .08167572 CTEST: .1775404 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 6ETEST: .01945637 CTEST: .1804727 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 7ETEST: .002694625000 CTEST: .0759627 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 8ETEST: .00308164 CTEST: .0208062 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 9ETEST: .00033836 CTEST: .0072849 hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 1 stop regards wasim ___ 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] Reg: Error in spin orbit calculation
Thank you Prof. Peter Blaha sir and Prof. Gavin Abo sir, for all your suggestions. I installed WIEN2k 12 version. Now it created case.inso correctly given below. WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 9 number of atoms with RLO 1 -1.60 0.002 CONT atom-number, E-param for RLO 2 -1.60 0.002 CONT atom-number, E-param for RLO 3 -5.31 0.001 STOP atom-number, E-param for RLO 4 0.30 0.000 CONT atom-number, E-param for RLO 5 0.30 0.000 CONT atom-number, E-param for RLO 6 0.30 0.000 CONT atom-number, E-param for RLO 7 0.30 0.000 CONT atom-number, E-param for RLO 8 0.30 0.000 CONT atom-number, E-param for RLO 9 0.30 0.000 CONT atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers ~ my system (orthorhombic) is having 9 atoms, i have applied so to all atoms (default). Now it is working fine with WIENk2k 12 version. When i tried for monoclinic with space group 12 (c2/m) system after 2 cycles it is giving error given below: cycle 2 (Wed Apr 24 16:10:14 IST 2013) (39/98 to go) lapw0 -p(16:10:14) starting parallel lapw0 at Wed Apr 24 16:10:14 IST 2013 .machine0 : processors running lapw0 in single mode gamma not equal 90 10.320u 0.956s 0:11.32 99.5%0+0k 0+0io 0pf+0w lapw1 -p (16:10:25) starting parallel lapw1 at Wed Apr 24 16:10:25 IST 2013 - starting parallel LAPW1 jobs at Wed Apr 24 16:10:25 IST 2013 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs cn041(3) 15.858u 0.941s 0:17.09 98.2% 0+0k 0+0io 0pf+0w cn041(3) 15.996u 0.538s 0:17.51 94.3% 0+0k 0+0io 0pf+0w cn041(3) 15.872u 0.550s 0:17.49 93.8% 0+0k 0+0io 0pf+0w cn041(3) 16.225u 0.461s 0:16.84 99.0% 0+0k 0+0io 0pf+0w cn041(1) 5.512u 0.186s 0:05.84 97.4% 0+0k 0+0io 0pf+0w cn041(1) 5.450u 0.164s 0:05.71 98.2% 0+0k 0+0io 0pf+0w Summary of lapw1para: cn041 k=14user=74.913 wallclock=80.48 75.029u 3.076s 0:24.28 321.6% 0+0k 0+0io 0pf+0w lapwso -p (16:10:49) running LAPWSO in parallel mode cn041 gamma not equal 90 70.019u 0.496s 1:10.85 99.5% 0+0k 0+0io 0pf+0w cn041 gamma not equal 90 62.074u 0.479s 1:02.67 99.7% 0+0k 0+0io 0pf+0w cn041 gamma not equal 90 61.277u 0.532s 1:02.14 99.4% 0+0k 0+0io 0pf+0w cn041 gamma not equal 90 65.813u 0.545s 1:06.62 99.5% 0+0k 0+0io 0pf+0w cn041 gamma not equal 90 24.771u 0.259s 0:25.09 99.7% 0+0k 0+0io 0pf+0w cn041 gamma not equal 90 19.851u 0.225s 0:20.19 99.4% 0+0k 0+0io 0pf+0w Summary of lapwsopara: cn041 user=0 wallclock=540 303.903u 3.011s 1:31.32 336.0% 0+0k 0+0io 0pf+0w lapw2 -p -c -so (16:12:21) running LAPW2 in parallel mode cn041 9.883u 1.885s 0:11.85 99.2% 0+0k 0+0io 0pf+0w cn041 10.110u 1.846s 0:12.15 98.3% 0+0k 0+0io 0pf+0w cn041 10.656u 1.785s 0:12.95 95.9% 0+0k 0+0io 0pf+0w cn041 10.490u 1.918s 0:13.12 94.5% 0+0k 0+0io 0pf+0w cn041 3.233u 1.162s 0:04.41 99.5% 0+0k 0+0io 0pf+0w cn041 3.306u 1.169s 0:04.67 95.5% 0+0k 0+0io 0pf+0w Summary of lapw2para: cn041 user=47.678 wallclock=59.15 ** LAPW2 crashed! 47.962u 10.405s 0:18.86 309.4% 0+0k 0+0io 2pf+0w error: command /home/wien2k_12/lapw2cpara -c -so lapw2.def failed stop error Please help me regarding this. Thanking you Regards G.Shwetha ___ 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] 3D spin density plot and norm. flag
Dear all users.I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and tried with user manual and mailing list.Finally, I get 3D spin density plot, and have a question.I should select 'norm. flag' (valence state or total state) and don't know whichcaseis more meaningful.In user's manual, valence state use 'case.clmvalup'file(spin up density file) only, but total state use 'case.clmsum'file( spin up + down density file ). 3D spin density plot shapes are different in both ca!
se.I want to know which case is more physically meaningful figure and the reasons.Any comments are very helpful for me.Thank you in advance.
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[Wien] Fw: mbjlda and optical property
-- Dear WIEN2k experts Can the mbjlda approximation be used for calculating the optical properties?Best regards___ 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] optimization !
Did you comment run_lapw line in step 2? On 4/24/2013 7:53 AM, ben amara imen wrote: hello! I work on compound which have a spinel crystal structure and I'm trying to optimize its lattice parameters. 1) I choose some % and I have done 'xoptimiz' 2) then in 'edit optmiz.job' , I have uncommented : *) xdstart-up #c *) xdstart-dn #c *) runsp_lapw 3) then I run optimiz.job BUT I have this error ! error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: essai.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Can someone tell me please if my steps that I have done are right??? and where is the problem thanks in advance ___ 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] problem in x kram
Dear users, I am trying to calculate magneto-optic properties. I performed all the steps in the corresponding calculations, but I encountered a problem when running x kram. In fact, I modified the file. inkram adding plasma frequencies calculated by x joint (with option 6 and after it changed with option 4 for calculating x kram). Performing x Kram, I found the following message: xx zz xy Energy units: [eV] Lorentzian broadening with gamma: 1.000E-002 [eV] 1001 data points WARNING: Gamma has been redefined to 1.361E-002 since your E-grid (case.injoint) was too crude ENERGY INCREMENT: 1.361E-002 forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/houda/WIEN2k/GaMnAsP_ferro/GaMnAsP_ferro.inkram Image PC Routine Line Source kram 080A2DDD Unknown Unknown Unknown kram 080A2361 Unknown Unknown Unknown kram 08075682 Unknown Unknown Unknown kram 08050202 Unknown Unknown Unknown kram 0804FE8C Unknown Unknown Unknown kram 08062EB3 Unknown Unknown Unknown kram 0806197D Unknown Unknown Unknown kram 0804DBF6 MAIN__ 177 kram.f kram 08049F99 Unknown Unknown Unknown libc.so.6 40075C2E Unknown Unknown Unknown 0.002u 0.000s 0:00.10 0.0%0+0k 1576+0io 7pf+0w error: command /home/houda/wien2packages/kram kram.def failed I have not understood the message. Can anyone help me solve this problem knowing that I am in the final stage of my work. Thank you in advance for your cooperation. Dr. Houda Ben Abdallah Physics Departement, Faculty of Science, Tunis. TUNISIA___ 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] ELNES (intensity versus angle)
thank you dear Walid From: Walid Hetaba walid.het...@tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, April 24, 2013 7:34 AM Subject: Re: [Wien] ELNES (intensity versus angle) Dear Hajar, there are now two ways to deal with this situation: 1) update to the actual version of WIEN2k_12.1. Then you would not have to deal with things like setting the ISPLIT value to 99. 2) you have to change your struct-file (case.struct) accordingly. This means, you have to change the value of ISPLIT to 99 manually. I think, it would be enough when you do this only for the atoms of interest (i.e. the edge you want to calculate). But it could also be possible that it is necessary to change all ISPLIT values in the struct-file to 99. You can choose the method that best suits your needs. Best, Walid Am 2013-04-24 08:02, schrieb Hajar Nejati: I set RELATIVISTIC key to 1 in case.innes (and MODUS key to angle), but this error eppears: isplit needs to be 99 - see error file that telnes3.error is: Orientation resolved calculation selected and DOS has to be calculated, but ISPLIT is not 99 what is its means? From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, April 23, 2013 1:17 AM Subject: Re: [Wien] ELNES (intensity versus angle) I see the same error in Wien2k 12.1, if I set the RELATIVISTIC option in case.innes to 0 or 2. It seems to work fine when it is set to 1. The 12.1 userguide says that the default value when RELATIVISTIC is 'not' given in case.innes is 1. However, in $WIENROOT/SRC_telnes3/readinnes.f, it seems that it might be set to a default of 2 on line 239 with relatype=2 You could try adding the two lines to your case.innes file as shown in your email below. On 4/22/2013 3:46 AM, Hajar Nejati wrote: Dear Dr.Blaha and wien2k users I am calculating the ELNES spectrum with TELNES3 program in wien11 for graphane structure(K C edge) . The case.innes file is: Graphane C K edge of first atom. 1 (atom) 1, 0 (n, l core) 285 (E-Loss of 1st edge in eV) 300 (energy of the incident electrons in keV) 0.0 45.0 0.05 (minimum energy, energy step, maximum energy) 3.06 1.87 (collection semiangle, convergence semiangle, both in mrad) 5 2 (NR, NT, defining the integration mesh in the detector plane) 0.5 (spectrometer broadening in eV) MODUS angle (dscs wrt what?) RELATIVISTIC 1 END I have no problem when using “energy” for MODUS keyword, but when using “angle” for MODUS keyword in case.innes, this error appears: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source telnes3 004B7727 averagedangularxs 76 averagedangularxspectrum.f telnes3 00409812 averagedangularsp 24 averagedangularspectrum.f telnes3 0040C255 calculateangulars 30 calculateangularspectrum.f telnes3 00414539 MAIN__ 119 elnes.f telnes3 004037DC Unknown Unknown Unknown libc.so.6 0036A501ECDD Unknown Unknown Unknown telnes3 004036D9 Unknown Unknown Unknown 0.214u 0.051s 0:01.98 13.1% 0+0k 1600+296io 0pf+0w error: command /softs/wien11/telnes3 telnes3.def failed what should I do to get “intensity versus angle” spectrum? thanks ___ 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 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 -- Dipl.-Ing. Walid Hetaba Vienna University of Technology University Service Centre for Transmission Electron Microscopy Wiedner Hauptstr. 8-10 / A-1040 Wien T: +43 1 58801-45225 F: +43 1 58801-13899 walid.het...@tuwien.ac.at http://www.ustem.tuwien.ac.at/ DVR: 0005886 ___ 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 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] 3D spin density plot and norm. flag
G-type AFM in TiC ? Otherwise, use valence and clmval (for total you have to make a trick, see UG. Am 24.04.2013 13:47, schrieb Song, Young Joon: Dear all users. I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and tried with user manual and mailing list. Finally, I get 3D spin density plot, and have a question. I should select 'norm. flag' (valence state or total state) and don't know which case is more meaningful. In user's manual, valence state use 'case.clmvalup'file(spin up density file) only, but total state use 'case.clmsum' file( spin up + down density file ). 3D spin density plot shapes are different in both ca! se. I want to know which case is more physically meaningful figure and the reasons. Any comments are very helpful for me. Thank you in advance. ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] (no subject)
During init_lapw the program symmetry should write a new structfile case.struct_st which contains the symmetry operations. init_lapw should copy this new struct file to case.struct and thus you should have it. When you do init_lapw in w2web, you must click on ALL buttons, and do not leave out some of them. Am 24.04.2013 11:11, schrieb saurabh samant: Thanks all for suggestions, but if there is no symmetry operations found as Prof. Marks has pointed, how it has been run by Mr. Gaven and if it has been run by Mr. Gaven then why it is giving error to me. Plz help to rectify the problem. Thanking you, Saurabh Samanta Ph.D. student NIT Raipur India On 4/23/13, Laurence Marks l-ma...@northwestern.edu wrote: The structure file sent was not correct -- it has no symmetry operations! If this is the one used then it will not work. You would need to go through the initialization properly accepting the suggested changes. On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf masoodyous...@yahoo.comwrote: Saurabh Samanta Structure file seems correct. Try adjusting internal free parameter e.g; 0.265 or round off. Best wishes Masood Universiti Tecknologi Malaysia -- *From:* saurabh samant saurabhsama...@gmail.com *To:* wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, April 23, 2013 5:52 PM *Subject:* [Wien] (no subject) Dear Peter Blaha wien2k users, I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2), coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and (.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2). The following struct.file is created. znal2o4 F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m MODE OF CALC=RELA unit=ang 15.289969 15.289969 15.289969 90.00 90.00 90.00 ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT= 8 ATOM -1:X= 0.8750 Y=0.8750 Z=0.8750 ZnNPT= 781 R0=0.5000 RMT=2.4000 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 4 ISPLIT= 8 ATOM 2:X= 0.5000 Y=0.7500 Z=0.7500 ATOM 2:X= 0.7500 Y=0.7500 Z=0.5000 ATOM 2:X= 0.7500 Y=0.5000 Z=0.7500 AlNPT= 781 R0=0.0001 RMT=2.2000 Z: 13.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 3: X=0.2654 Y=0.2654 Z=0.2654 MULT= 8 ISPLIT= 8 ATOM 3:X= 0.7346 Y=0.7346 Z=0.7346 ATOM 3:X= 0.7346 Y=0.5154 Z=0.5154 ATOM 3:X= 0.2654 Y=0.9846 Z=0.9846 ATOM 3:X= 0.9846 Y=0.9846 Z=0.2654 ATOM 3:X= 0.5154 Y=0.5154 Z=0.7346 ATOM 3:X= 0.5154 Y=0.7346 Z=0.5154 ATOM 3:X= 0.9846 Y=0.2654 Z=0.9846 O NPT= 781 R0=0.0001 RMT=1.2000 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 NUMBER OF SYMMETRY OPERATIONS Please confirm that my struct.file is correct. After initializing sucessfully with RmtKmax=7 100 k points in the whole BZ, while running SCF I got a ROTDEF error. I am sending the mixer.error file for your reference. 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 2 4 'ROTDEF' - atomposition of jatom 0.500 0.500 0.500 'ROTDEF' - atomposition of index 0.500 0.750 0.750 Plz help me to pinpoint the problem. Thanking you, Saurabh Samanta Ph.D. student NIT raipur India ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at
Re: [Wien] Emission characteristics
X-ray emission: xspec Fluorescence probably not so easily. Am 25.04.2013 07:27, schrieb Choudhary,Kamal: Hi Everyone Similar to calculation of frequency dielectric function and absorption coefficient, is there any way to calculate emission properties of a material using WIEN2k? Best Regards Kamal Choudhary University of Florida ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] problem in x kram
something wrong in case.inkram. Use the defaults. Am 24.04.2013 19:57, schrieb ben abdallah houda: Dear users, I am trying to calculate magneto-optic properties. I performed all the steps in the corresponding calculations, but I encountered a problem when running x kram. In fact, I modified the file. inkram adding plasma frequencies calculated by x joint (with option 6 and after it changed with option 4 for calculating x kram). Performing x Kram, I found the following message: xx zz xy Energy units: [eV] Lorentzian broadening with gamma: 1.000E-002 [eV] 1001 data points WARNING: Gamma has been redefined to 1.361E-002 since your E-grid (case.injoint) was too crude ENERGY INCREMENT: 1.361E-002 forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/houda/WIEN2k/GaMnAsP_ferro/GaMnAsP_ferro.inkram Image PCRoutineLineSource kram 080A2DDD Unknown Unknown Unknown kram 080A2361 Unknown Unknown Unknown kram 08075682 Unknown Unknown Unknown kram 08050202 Unknown Unknown Unknown kram 0804FE8C Unknown Unknown Unknown kram 08062EB3 Unknown Unknown Unknown kram 0806197D Unknown Unknown Unknown kram 0804DBF6 MAIN__177 kram.f kram 08049F99 Unknown Unknown Unknown libc.so.6 40075C2E Unknown Unknown Unknown 0.002u 0.000s 0:00.10 0.0%0+0k 1576+0io 7pf+0w error: command /home/houda/wien2packages/kram kram.def failed I have not understood the message. Can anyone help me solve this problem knowing that I am in the final stage of my work. Thank you in advance for your cooperation. Dr. Houda Ben Abdallah Physics Departement, Faculty of Science, Tunis. TUNISIA ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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