[Wien] _nb in dscgst.F 256 128
Dear prof. Blaha Dear wien2k user s I ; running wien2k 13 for a supper cell calculation . it is 4*4*2 ZnS the SCF runs well but i keep get this massege : _nb in dscgst.F 256 128 is it ok ? any help on this one please. ___ 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] converting spaghetti to dat
Dear wien user How can i convert Spaghetti file to a .dat one for plotting band structer with origin ThanX ___ 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] Error in vorbup
*Dear wien2k developers and users: **I encountered a problem while trying LSDA+U calculation. The system is ** Gd, and I want to apply orbital potential to d electrons * *after lapw in scf 1st cycle i v got this erreor * *error in vorbup.* *no other thing to sais so pl help* *i ll send y evry infos yous need * *thanX* ___ 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] 7.046 Gd CORE electrons leak out of MT-sphere !!!!
Dear wien users I have wien2k_12 ,whith ubuntu 12.04 , i worke with GdCo3 structure Spacegroup: 166 (R-3m) and in lstart i got this msg: :WARNING: 7.046 Gd CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D-10.796 -10.353LSTART ENDS 0.6u 0.0s 0:00.71 98.5% 0+0k 0+1032io 0pf+0w please help . ___ 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] FERMI - Error
Dear wien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error the file uplapw2.error contains : Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -0.91514 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.00392 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 56.0 'FERMI' - ADD 56.0 'FERMI' - SOS 0.......1140.1020.0001.116 'FERMI' - NOS ** any help PLZ ___ 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] error, end-of-file during read
You made an error initializing an mBJ calculation. not at all Please read the corresponding UG section carefully. PLZ ..this is not the point i think that i made a mistake in compiling wien2k ; I have used this option in it: O Compiler options:-w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -traceback -I/opt.../lib/32 -I/opt/.../mkl/include -I/usr/local/include -I/opt/intel.../include/fftw -DFFTW3 L Linker Flags:-L/opt/intel/Compiler/11.1/073/lib -i-static -lguide_stats -lpthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -L/opt/intel/Compiler/11.1/073/mkl/lib/32 -lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -lmkl_blacs -lmkl_blas95 -lpthread -lguide -L/opt/local/fftw3/lib/ -lfftw3 i don't know where is my error -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/fc8b758c/attachment.htm
[Wien] error, end-of-file during read
N.B. I assume that the ... in your options is just because you shortened the line in the email. Also, do you really have a 32 bit machine? - yes, and yes after adding -DFFTW3 in FOPT and compiling i got this errors: ifort -w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -DFFTW3 -traceback -I/opt/intel/Compiler/11.1/073/mkl/lib/32 -I/opt/intel/Compiler/11.1/073/mkl/include -I/usr/local/include -I/opt/intel/Compiler/11.0/073/mkl/include/fftw -c fft_modules.F ./fftw3.f03(1240): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1241): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1249): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1250): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1259): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1260): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1270): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1271): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1282): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1286): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1301): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1302): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1314): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: ri ---^ ./fftw3.f03(1315): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: ii ---^ ./fftw3.f03(1316): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: ro ---^ ./fftw3.f03(1317): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: io ---^ ./fftw3.f03(1328): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: in --^ ./fftw3.f03(1329): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX] complex(C_LONG_DOUBLE_COMPLEX), dimension(*), intent(out) :: out --^ ./fftw3.f03(1341): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: ri ---^ ./fftw3.f03(1342): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: ii ---^ ./fftw3.f03(1343): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: ro ---^ ./fftw3.f03(1344): error #6684: This is an incorrect value for a kind type parameter in this context. [C_LONG_DOUBLE] real(C_LONG_DOUBLE), dimension(*), intent(out) :: io
[Wien] error, end-of-file during read
Dear Wien2k users, I am running wien version 12 on a machine of type optiplex GX 520 with operating system ubuntu, ifor compiler aaa and math libraries mkl I am running this case (ZnS.struct) Title F LATTICE,NONEQUIV.ATOMS: 2216_F-43m MODE OF CALC=RELA unit=ang 10.339263 10.339263 10.339263 90.00 90.00 90.00 ATOM 1: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 2 Zn NPT= 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. Y=0. Z=0. MULT= 1 ISPLIT= 2 S NPT= 781 R0=0.0001 RMT=1.9600 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS using this input (case.in0 using R2V with potential 28 for gap calculation ) i have already tried to update glib and upgrade system but still the same error: 1- no case.vresp was generated but there was zns.vrespsum zns.vrespup zns.vrespdn zns.eeceup generated 2- stop error libc.so.6 40AF94D3 Unknown Unknown Unknown lapw0 0804A371 Unknown Unknown Unknown lapw0 080812F1 MAIN__765 lapw0.F lapw0 080E8C17 Unknown Unknown Unknown lapw0 080D6D5B Unknown Unknown Unknown lapw0 080D73D7 Unknown Unknown Unknown lapw0 08104D3F Unknown Unknown Unknown lapw0 081450C5 Unknown Unknown Unknown lapw0 081462CD Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (24): end-of-file during read, unit 28, file /home/lpat/WIEN2k/zns-g/zns-g.vrespsum LAPW0 END hup: Command not found. PLZ help with more details -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130306/b1b04e68/attachment.htm
[Wien] (no subject)
Dear Wien2k users, I am running wien version 12 on a machine of type optiplex GX 520 with operating system ubuntu, ifor compiler aaa and math libraries mkl I am running this case (ZnS.struct) Title F LATTICE,NONEQUIV.ATOMS: 2216_F-43m MODE OF CALC=RELA unit=ang 10.339263 10.339263 10.339263 90.00 90.00 90.00 ATOM 1: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 2 Zn NPT= 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. Y=0. Z=0. MULT= 1 ISPLIT= 2 S NPT= 781 R0=0.0001 RMT=1.9600 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS using this input (case.in0 using R2V with potential 28 for gap calculation ) i have already tried to update glib and upgrade system but stilll the same error stop error libc.so.6 40AF94D3 Unknown Unknown Unknown lapw0 0804A371 Unknown Unknown Unknown lapw0 080812F1 MAIN__765 lapw0.F lapw0 080E8C17 Unknown Unknown Unknown lapw0 080D6D5B Unknown Unknown Unknown lapw0 080D73D7 Unknown Unknown Unknown lapw0 08104D3F Unknown Unknown Unknown lapw0 081450C5 Unknown Unknown Unknown lapw0 081462CD Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (24): end-of-file during read, unit 28, file /home/lpat/WIEN2k/zns-g/zns-g.vrespsum LAPW0 END hup: Command not found. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130218/b0a36299/attachment.htm
[Wien] updating to wien2k_11
Respected Peter BLAHA Respected all users I want to update to wien2k_11 from wien2k_09 ; how can i update with out deleting all the files of wien2k_09 Regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110606/0bdba905/attachment.htm
[Wien] error In source file qmix7.F
Respected Prof. Blaha Respected Laurence Marks thank you for your help i m trying to compile wien2k_11 with the intel compiler (evaluation version) .i hop the error will disappear -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110601/0a608a8c/attachment.htm
[Wien] error In source file qmix7.F
Dear Laurence Marks You will need to provide much more information: ok: $ uname -a Linux lpat 2.6.31.5-127.fc12.x86_64 #1 SMP Sat Nov 7 21:11:14 EST 2009 x86_64 x86_64 x86_64 GNU/Linux $ g++ --version g++ (GCC) 4.4.2 20091027 (Red Hat 4.4.2-7) $ gcc --version gcc (GCC) 4.4.2 20091027 (Red Hat 4.4.2-7) Im using PGI 10 with wien2k_09 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110529/e978e99a/attachment.htm
[Wien] error In source file qmix7.F
Dear Prof. *Peter Blaha* Does the error occur only after several scf cycles? yes about 17 Always after the same number of cycles ? no i think Did you modify case.inm in some strange way ? No Also: ls -als *.broy* $ ls -als *.broy* 4 -rw-rw-r--. 1 chemam chemam 40 mai 29 13:17 Ag3ML-Fe3ML.broyd1 0 -rw-rw-r--. 1 chemam chemam 0 mai 29 12:07 Ag3ML-Fe3ML.broyd2 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:21 Ag3ML-Fe3ML.broyd2005 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:25 Ag3ML-Fe3ML.broyd2006 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:29 Ag3ML-Fe3ML.broyd2007 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:32 Ag3ML-Fe3ML.broyd2008 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:36 Ag3ML-Fe3ML.broyd2009 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:40 Ag3ML-Fe3ML.broyd2010 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:44 Ag3ML-Fe3ML.broyd2011 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:47 Ag3ML-Fe3ML.broyd2012 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:51 Ag3ML-Fe3ML.broyd2013 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:55 Ag3ML-Fe3ML.broyd2014 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 12:58 Ag3ML-Fe3ML.broyd2015 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 13:02 Ag3ML-Fe3ML.broyd2016 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 13:06 Ag3ML-Fe3ML.broyd2017 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 13:09 Ag3ML-Fe3ML.broyd2018 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 13:13 Ag3ML-Fe3ML.broyd2019 4832 -rw-rw-r--. 1 chemam chemam 4944400 mai 29 13:17 Ag3ML-Fe3ML.broyd2020 thank you -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110529/4cfac753/attachment.htm
[Wien] analysing the convergence with the command grep
Dear Prof. Perer Blaha, thank you for your replay; I want to analyze my caculation so I find this command: $ grep -e :dir -e GREED -e :FRMS -e :ENE -e :CHARG -e PRAT -e :DIS -e MIXING SC -e PLANE *.scf* |tail -40 PLEASE can you explain this command thanks -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110523/3a3d8daa/attachment.htm
[Wien] error In source file qmix7.F
From: mouhamed mahdi mouh2...@gmail.com To: wien at zeus.theochem.tuwien.ac.at Date: Wed, 18 May 2011 10:36:40 +0100 Subject: error In source file qmix7.F Dear Prof. Perer Blaha, I want to calculat the MMT of a Supercell for that I run an SCF calculation after 17 cycle i got this error: stop error In source file qmix7.F, at line number 258 File name = Fe3ML-Ag3ML.broyd2009unformatted, sequential access record = 1 PGFIO-F-219/unformatted read/unit=32/attempt to read/write past end of record. CORE END CORE END LAPW2 END LAPW2 END LAPW1 END LAPW1 END LAPW0 END in cycle 17ETEST: .00032650 CTEST: .0058471 PLEAS what can I do to this error Thanks mahdi LPA algeria -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110518/813fb174/attachment.htm
