Re: [Wien] Error while calculating elastic constant using IRelast
Thank you very much sir.Now its working fine. with regards, Narayanan Namboodiri P Research scholar Quoting Gavin Abo : On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the .in1 file format of the second line should be: 7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns ) However, your MgO.in1 has: 8 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) The value for MAX L IN WF must be an integer (e.g., 10), but the error is happening because you put a float (e.g. 8.0). [1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Kind Regards, Gavin WIEN2k user On 7/5/2022 10:21 AM, 413119...@nitt.edu wrote: i have attached the file with the mail.Please find the attachment with regards Narayanan Quoting Gavin Abo : There appears to a problem with the contents of your MgO.in1 file. You would need to share your MgO.in1 file, if you need further assistance with that. Kind Regards, Gavin WIEN2k user On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote: Thank you very much sir for your help.Now that error is resolved. But again in SCF calculation i am getting error.I have attached the error below STOP KGEN ENDS next is dstart dstart -p (20:17:43) running dstart in single mode STOP DSTART ENDS 2.220u 0.313s 0:00.57 443.8% 0+0k 0+768io 0pf+0w -> new MgO.in0 generated init_lapw finished ok running dstart in single mode STOP DSTART ENDS 2.230u 0.303s 0:00.57 443.8% 0+0k 0+696io 0pf+0w 0.047u 0.003s 0:00.05 80.0% 0+0k 0+680io 0pf+0w clmextrapol_lapw has generated a new MgO.clmsum STOP LAPW0 END At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1') Fortran runtime error: Bad integer for item 2 in list input Error termination. Backtrace: #0 0x14596cea132a #1 0x14596cea1ed5 #2 0x14596cea269d #3 0x14596d00eba4 #4 0x14596d011e9a #5 0x14596d013379 #6 0x562e1cb22db5 #7 0x562e1cb26396 #8 0x562e1cafbd3e #9 0x14596c2cac86 #10 0x562e1cafbd69 #11 0x grep: lapw2*.error: No such file or directory stop error ___ 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] Error while calculating elastic constant using IRelast
On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the .in1 file format of the second line should be: 7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns ) However, your MgO.in1 has: 8 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) The value for MAX L IN WF must be an integer (e.g., 10), but the error is happening because you put a float (e.g. 8.0). [1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Kind Regards, Gavin WIEN2k user On 7/5/2022 10:21 AM, 413119...@nitt.edu wrote: i have attached the file with the mail.Please find the attachment with regards Narayanan Quoting Gavin Abo : There appears to a problem with the contents of your MgO.in1 file. You would need to share your MgO.in1 file, if you need further assistance with that. Kind Regards, Gavin WIEN2k user On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote: Thank you very much sir for your help.Now that error is resolved. But again in SCF calculation i am getting error.I have attached the error below STOP KGEN ENDS next is dstart dstart -p (20:17:43) running dstart in single mode STOP DSTART ENDS 2.220u 0.313s 0:00.57 443.8% 0+0k 0+768io 0pf+0w -> new MgO.in0 generated init_lapw finished ok running dstart in single mode STOP DSTART ENDS 2.230u 0.303s 0:00.57 443.8% 0+0k 0+696io 0pf+0w 0.047u 0.003s 0:00.05 80.0% 0+0k 0+680io 0pf+0w clmextrapol_lapw has generated a new MgO.clmsum STOP LAPW0 END At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1') Fortran runtime error: Bad integer for item 2 in list input Error termination. Backtrace: #0 0x14596cea132a #1 0x14596cea1ed5 #2 0x14596cea269d #3 0x14596d00eba4 #4 0x14596d011e9a #5 0x14596d013379 #6 0x562e1cb22db5 #7 0x562e1cb26396 #8 0x562e1cafbd3e #9 0x14596c2cac86 #10 0x562e1cafbd69 #11 0x grep: lapw2*.error: No such file or directory stop error___ 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] Error while calculating elastic constant using IRelast
i have attached the file with the mail.Please find the attachment with regards Narayanan Quoting Gavin Abo : There appears to a problem with the contents of your MgO.in1 file. You would need to share your MgO.in1 file, if you need further assistance with that. Kind Regards, Gavin WIEN2k user On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote: Thank you very much sir for your help.Now that error is resolved. But again in SCF calculation i am getting error.I have attached the error below STOP KGEN ENDS next is dstart dstart -p (20:17:43) running dstart in single mode STOP DSTART ENDS 2.220u 0.313s 0:00.57 443.8% 0+0k 0+768io 0pf+0w -> new MgO.in0 generated init_lapw finished ok running dstart in single mode STOP DSTART ENDS 2.230u 0.303s 0:00.57 443.8% 0+0k 0+696io 0pf+0w 0.047u 0.003s 0:00.05 80.0% 0+0k 0+680io 0pf+0w clmextrapol_lapw has generated a new MgO.clmsum STOP LAPW0 END At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1') Fortran runtime error: Bad integer for item 2 in list input Error termination. Backtrace: #0 0x14596cea132a #1 0x14596cea1ed5 #2 0x14596cea269d #3 0x14596d00eba4 #4 0x14596d011e9a #5 0x14596d013379 #6 0x562e1cb22db5 #7 0x562e1cb26396 #8 0x562e1cafbd3e #9 0x14596c2cac86 #10 0x562e1cafbd69 #11 0x grep: lapw2*.error: No such file or directory stop error ___ 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 WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 8 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB) 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0. CONT 1 0 -5.57 0.0001 STOP 1 10.30 0. CONT 1 1 -3.12 0.0001 STOP 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0. CONT 1 0 -1.55 0.0010 CONT 1 10.30 0. CONT 1 K-VECTORS FROM UNIT:4 -9.0 1.518 emin / de (emax=Ef+de) / nband ___ 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] Error while calculating elastic constant using IRelast
There appears to a problem with the contents of your MgO.in1 file. You would need to share your MgO.in1 file, if you need further assistance with that. Kind Regards, Gavin WIEN2k user On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote: Thank you very much sir for your help.Now that error is resolved. But again in SCF calculation i am getting error.I have attached the error below STOP KGEN ENDS next is dstart dstart -p (20:17:43) running dstart in single mode STOP DSTART ENDS 2.220u 0.313s 0:00.57 443.8% 0+0k 0+768io 0pf+0w -> new MgO.in0 generated init_lapw finished ok running dstart in single mode STOP DSTART ENDS 2.230u 0.303s 0:00.57 443.8% 0+0k 0+696io 0pf+0w 0.047u 0.003s 0:00.05 80.0% 0+0k 0+680io 0pf+0w clmextrapol_lapw has generated a new MgO.clmsum STOP LAPW0 END At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1') Fortran runtime error: Bad integer for item 2 in list input Error termination. Backtrace: #0 0x14596cea132a #1 0x14596cea1ed5 #2 0x14596cea269d #3 0x14596d00eba4 #4 0x14596d011e9a #5 0x14596d013379 #6 0x562e1cb22db5 #7 0x562e1cb26396 #8 0x562e1cafbd3e #9 0x14596c2cac86 #10 0x562e1cafbd69 #11 0x grep: lapw2*.error: No such file or directory stop error ___ 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] Error while calculating elastic constant using IRelast
That may be due to a gfortran compiler incompatibility with the code.
There is an experimental patch named "calLa_Pre_elast.patch" that you
could give a try. It is at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
Kind Regards,
Gavin
WIEN2k user
On 7/4/2022 7:46 AM, 413119...@nitt.edu wrote:
Respected sir,
I am using WIEN@K.21.1 in my work station with
ubuntu OS.I was trying to do the Elastic constant calculation using
IRelast,but i was getting folllowing error.
I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below
Read data from line 8
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
^
Error termination. Backtrace:
#0 0x154aa00e932a
#1 0x154aa00e9ed5
#2 0x154aa00ea69d
#3 0x154aa0253cb1
#4 0x154aa0262101
#5 0x154aa026372c
#6 0x154aa02642d2
#7 0x55d47934d7ef
#8 0x55d47934cd7e
#9 0x154a9f960c86
#10 0x55d47934cdb9
#11 0x
cp: cannot stat 'init.struct': No such file or directory
(C)by Morteza Jamal
(2014)
* * * **
* * * *
* * * **
* * * *
* * * **
###
# set_elast_lapw
###
# C_set_elast_lapw prepares #
# Directories and job files. #
# C(2017) by Morteza Jamal #
# it creates c11+2c12, #
# c11-c12, and c44 directories #
# and CUBIC.job file #
# in them #
# which must be executed #
# and can be analyzed by #
# C_ana_elast_lapw #
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'
So i kindly request to help me to correct this error.
with regards
Narayanan Namboodiri P
___
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[Wien] Error while calculating elastic constant using IRelast
Respected sir,
I am using WIEN@K.21.1 in my work station with
ubuntu OS.I was trying to do the Elastic constant calculation using
IRelast,but i was getting folllowing error.
I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below
Read data from line 8
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
^
Error termination. Backtrace:
#0 0x154aa00e932a
#1 0x154aa00e9ed5
#2 0x154aa00ea69d
#3 0x154aa0253cb1
#4 0x154aa0262101
#5 0x154aa026372c
#6 0x154aa02642d2
#7 0x55d47934d7ef
#8 0x55d47934cd7e
#9 0x154a9f960c86
#10 0x55d47934cdb9
#11 0x
cp: cannot stat 'init.struct': No such file or directory
(C)by Morteza Jamal
(2014)
* * * **
** **
** * **
** * *
* * ***
###
# set_elast_lapw
###
# C_set_elast_lapw prepares #
#Directories and job files. #
# C(2017) by Morteza Jamal#
# it creates c11+2c12, #
# c11-c12, and c44 directories #
# and CUBIC.job file#
# in them #
# which must be executed #
# and can be analyzed by #
# C_ana_elast_lapw#
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'
So i kindly request to help me to correct this error.
with regards
Narayanan Namboodiri P
___
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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] Error while calculating elastic constant using IRelast
you can simply copy all the files of SRC_IRelast/script-elastic/* to $WIENROOT. Le dim. 5 juin 2022 à 00:57, Lyudmila Dobysheva via Wien < wien@zeus.theochem.tuwien.ac.at> a écrit : > 02.06.2022 20:21, 413119...@nitt.edu wrote: > > When i tried to calculte elastic constant using IRelast i was > > getting error as mentioned below.I dont know why the path of WIEN@k > > library is shown while executing calljob_lapw.so i kindly request you to > > look into this and help me to solve this error. > ... > > next is setrmt > > specify nn-bondlength factor: (usually=2) [and optionally dlimit, > ... > > /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command > > not found. > > I did not work with this IRelast, so can only write general words that > there should be the settings in the package. > As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking > it to /WIEN2k_19.2/x will help. > > Best wishes > Lyudmila Dobysheva > -- > http://ftiudm.ru/content/view/25/103/lang,english/ > Institute of Physics and Technology, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > ___ > 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] Error while calculating elastic constant using IRelast
02.06.2022 20:21, 413119...@nitt.edu wrote: When i tried to calculte elastic constant using IRelast i was getting error as mentioned below.I dont know why the path of WIEN@k library is shown while executing calljob_lapw.so i kindly request you to look into this and help me to solve this error. ... next is setrmt specify nn-bondlength factor: (usually=2) [and optionally dlimit, ... /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command not found. I did not work with this IRelast, so can only write general words that there should be the settings in the package. As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking it to /WIEN2k_19.2/x will help. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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 while calculating elastic constant using IRelast
Respected Sir, I am using Wien2k 19.2 version in my workstation with ubuntu OS.When i tried to calculte elastic constant using IRelast i was getting error as mentioned below.I dont know why the path of WIEN@k library is shown while executing calljob_lapw.so i kindly request you to look into this and help me to solve this error. 4 34.0 2.40 2.40 fileCu2MnSe.struct_setrmt generated next is nn /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command not found. n stop error n clmextrapol_lapw did not extrapolate new density because of missing Cu2MnSe.rsp hup: Command not found. head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 ! grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory stop error - ERROR status in Styp1_-2.0 - *** Styp3_-2.0 *** ## Start for AUTO intialization Styp3_-2.0 ## 4 Atoms found: with labels Cu1 Cu2 Mn1 Se1 generate atomic configuration for atom 1 : Cu1 generate atomic configuration for atom 2 : Cu2 generate atomic configuration for atom 3 : Mn1 generate atomic configuration for atom 4 : Se1 next is setrmt specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.000 iix,iiy,iiz 5 5 5 40.8231852 42.489435058.9344904 NAMED ATOM: Cu1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Cu2 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Mn1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Se1 Z changed to IATNR+999 to determine equivalency ATOM 1 Cu1ATOM 4 Se1 RMT( 1)=2.46000 AND RMT( 4)=2.4 SUMS TO 4.86000 LT. NN-DIST= 5.03473 ATOM 2 Cu2ATOM 3 Mn1 RMT( 2)=2.46000 AND RMT( 3)=2.46000 SUMS TO 4.92000 LT. NN-DIST= 5.03473 ATOM 3 Mn1ATOM 1 Cu1 RMT( 3)=2.46000 AND RMT( 1)=2.46000 SUMS TO 4.92000 LT. NN-DIST= 5.03473 ATOM 4 Se1ATOM 2 Cu2 RMT( 4)=2.4 AND RMT( 2)=2.46000 SUMS TO 4.86000 LT. NN-DIST= 5.03473 STOP NN ENDS 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w atom Z RMT-max RMT 1 29.0 2.43 2.43 2 29.0 2.43 2.43 3 25.0 2.43 2.43 4 34.0 2.37 2.37 fileCu2MnSe.struct_setrmt generated next is nn /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command not found. n stop error n clmextrapol_lapw did not extrapolate new density because of missing Cu2MnSe.rsp hup: Command not found. head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 ! grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory stop error - ERROR status in Styp3_-2.0 with regards Narayanan Namboodiri P ___ 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
