latest WIEN2k version. Maybe upgrading helps ?
Am 05.06.2011 16:05, schrieb shamik chakrabarti: Dear Dr. Peter Blaha Sir, As you have told we have tried the part of the calculations: x lapw1 -c -up x lapw1 -c -dn .....there is no error, then x lapw2 -c -qtl -up x lapw2 -c -qtl -dn ......again there is no error. Then we went to DOS calculation....there the= 1st step is x lapw2 -c -qtl -up & we have face no errors...but we have don= e the same thing for the spin down case x lapw2 -c -qtl -dn there was an error!!!.....the error is as fol= lows:: Commandline: x lapw2 -dn -qtl -c Program input is: "" /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so<h= ttp://10.2.1.017/lib/em64t/libiomp5.so> <http://10.2.1.017/lib/em64t/libiom= p5.so>: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_com= putes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn ImagePCRoutineLineSource lapw2c00000000005121EDUnknownUnknownUnknown lapw2c0000000000510CF5UnknownUnknownUnknown lapw2c00000000004BCC89UnknownUnknownUnknown lapw2c000000000047970DUnknownUnknownUnknown lapw2c0000000000478F5AUnknownUnknownUnknown lapw2c000000000049330AUnknownUnknownUnknown lapw2c000000000046B1DFread_vec_153read_vec_tmp_.F lapw2c000000000044A324l2main_508l2main_tmp_.F lapw2c000000000045CF4EMAIN__543lapw2_tmp_.F lapw2c000000000040359CUnknownUnknownUnknown libc.so.60000003343E1EA4DUnknownUnknownUnknown lapw2c0000000000403499UnknownUnknownUnknown 9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed Sir these we have obtained by following your advice. Looking forward to you= . with best regards, Shamik Chakrabarti On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at<= mailto:pblaha at theochem.tuwien.ac.at> <mailto:pblaha at theochem.tuwien.ac.at<m= ailto:pblaha at theochem.tuwien.ac.at>>> wrote: Did you try to repeat part of the calculations ? x lapw1 -up x lapw1 -dn x lapw2 -up -qtl x lapw2 -dn -qtl Am 05.06.2011 06:56, schrieb shamik chakrabarti: Dear wien2k users, We have written about this problem befor= e. We are still facing the error. Any help in this regard will be very help= ful for us. We have run one spin polarize calculation = on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got = the following error message:: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiom= p5.so<http://10.2.1.017/lib/em64t/libiomp5.so> <http://10.2.1.017/lib/em64t= /libiomp5.so> <http://10.2.1.15/lib/em64t/libiomp5.so>: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (67): input statement requires too much data, unit 10= , file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup Image PC Routine Line = Source lapw2c 00000000005121ED Unknown Unknown = Unknown lapw2c 0000000000510CF5 Unknown Unknown = Unknown lapw2c 00000000004BCC89 Unknown Unknown = Unknown lapw2c 000000000047970D Unknown Unknown = Unknown lapw2c 0000000000478F5A Unknown Unknown = Unknown lapw2c 0000000000494377 Unknown Unknown = Unknown lapw2c 000000000049205A Unknown Unknown = Unknown lapw2c 000000000046B112 read_vec_ 152 = read_vec_tmp_.F lapw2c 000000000044A324 l2main_ 508 = l2main_tmp_.F lapw2c 000000000045CF4E MAIN__ 543 = lapw2_tmp_.F lapw2c 000000000040359C Unknown Unknown = Unknown libc.so.6 0000003343E1EA4D Unknown Unknown = Unknown lapw2c 0000000000403499 Unknown Unknown = Unknown 0.238u 0.186s 0:00.39 105.1% 0+0k 0+4288io 0pf+0w error: command /usr/local/Wien2K/lapw2c uplapw2.def failed Only in this calculation this error is appearing. We have also calcu= lated FeMnVAl and in that case no errors appeared during DOS calculation. A= ny response in this regard will be very helpful for us. Thank you in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.= at> <mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwie= n.ac.at>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>= <mailto:pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> ----------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> = <mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac= .at>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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.at<mailto:blaha at theochem.tuwien.ac.at> W= WW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA