Re: [Wien] problem in 2Doptimize.job or in my method ...
10.01.2017 21:18, Dr. K. C. Bhamu wrote: I am running the attached struct file for 2Doptimization. The structure is hexagonal. _First query:_ *Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.5 -cc 0.0005 -fc 0.5 -I") ??* when I submit the 2Doptimize.job my initialised struct file changed to the initial one and it gives me "nn error". then I tried to comment/uncomment many lines in the script (dstart and clmextrapol_lapw) but the problem did not solve. Finally, I uncommitted the line "## cp $i.struct CuGaO2.struct" see below in blue with bold. Now the job is running well. _Second query:_ My query is whether what I did is fine of I should not change anything in the script. If/I do not change anything in the script then the nn problem occurs/. If you do some changes in scripts by hit and guess without exact knowing what it means - it's not good. I'd say that this line makes transition from one struct file to another. Now you do not have nn problem because all your calculations are with one and the same struct file. You should find WHY you have the problem, with which struct file exactly, and then solve it. The struct file you send looks o'k. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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 2Doptimize.job or in my method ...
Dear Users
I am running the attached struct file for 2Doptimization. The structure is
hexagonal.
I am running it for PBE+U.
*First query:*
*Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.5
-cc 0.0005 -fc 0.5 -I") ??*
when I submit the 2Doptimize.job my initialised struct file changed to the
initial one and it gives me "nn error".
then I tried to comment/uncomment many lines in the script (dstart and
clmextrapol_lapw) but the problem did not solve. Finally, I uncommitted
the line "## cp $i.struct CuGaO2.struct" see below in blue with bold. Now
the job is running well.
*Second query:*
My query is whether what I did is fine of I should not change anything in
the script. If* I do not change anything in the script then the nn problem
occurs*.
#ana2D_lapw#!/bin/csh -f
#
#Modify this script according to your needs
unalias rm
#
# to reuse previous scf runs (without a new scf run) set answscf=y
# and use the same "savename".
#
# When you make modifications (RKmax, k-mesh, XC-potentials) choose:
# answscf=no, old_savename=savename and a new savename (eg.
"_pbe_rk8_1000k").
set answscf=y
set savename=
set old_savename=
#
set numbvcoa = `head -1 < numbvcoa`
set numbcoa = $numbvcoa[2]
#
rm -f CuGaO2.Vconst*
if !(-d Vconst$savename) then
mkdir Vconst$savename
endif
if (-e CuGaO2.clmsum && ! -z CuGaO2.clmsum) then
x dstart -super
endif
if (-e CuGaO2.clmup && ! -z CuGaO2.clmup ) then
x dstart -super -up
x dstart -super -dn
endif
set count = 1
set j = 0
@ j = $j + 1
set jj = 1
foreach i ( \
2D_V__-15.0_COA__9.0 \
** *
***
2D_V_15.0_COA__9.0 \
)
echo "***"
echo $i
echo "***"
if ( -e "${i}$savename.scf" ) then
if ($answscf == "y" ) then
echo "Reusing old ${i}$savename.scf file."
else
echo "Old ${i}$savename.scf file will not be used."
endif
if ($answscf == "y" ) goto exitscf
endif
*## cp $i.struct CuGaO2.struct changed from
**cp $i.struct CuGaO2.struct **to**## cp $i.struct CuGaO2.struct
*
# if you have a previous optimize-run:
#cp ${i}$old_savename.struct CuGaO2.struct
#cp ${i}$old_savename.clmsum CuGaO2.clmsum
#cp ${i}$old_savename.clmup CuGaO2.clmup
#cp ${i}$old_savename.clmdn CuGaO2.clmdn
# if you want to start with dstart:
#x dstart # -c
#x dstart -up # -c
#x dstart -dn # -c
# recommended option: use charge extrapolation
clmextrapol_lapw
if (-e CuGaO2.clmup && \
! -z CuGaO2.clmup ) then
clmextrapol_lapw -up
clmextrapol_lapw -dn
endif
#I HIGHLY RECOMMEND TO RELAX YOUR STRUCT FILE AND THEN USE IT.
#Usually low-symmetry compounds have internal coordinates
# and you must relax them (activate -min).
#run_lapw -ec 0.0001 # -p -it -min -fc 1.0 -cc 0.01
min -j "runsp_lapw -p -i 200 -ec 0.5 -cc 0.0005 -fc 0.5 -I"
# runsp_lapw -ec 0.0001
set stat = $status
if ($stat) then
echo "ERROR status in" $i
exit 1
endif
save_lapw -f ${i}$savename
exitscf:
grepline :ENE "${i}$savename.scf" 1 > analysisENE
grepline :VOL "${i}$savename.scf" 1 > analysisVOL
set ene=`grep :ENE analysisENE | cut -f2 -d= `
set vol=`grep :VOL analysisVOL | cut -f2 -d= `
set a=`head -4 < ${i}$savename.struct | tail -1|cut -c1-9`
set c=`head -4 < ${i}$savename.struct | tail -1|cut -c22-30`
if ( $count > $numbcoa ) then
@ j = $j + 1
set numbvcoa = `head -$j < numbvcoa | tail -1`
set numbcoa = $numbvcoa[2]
set count = 1
endif
set VCOA=`echo "$i" | cut -c4-18`
set coa=`echo " $c / $a " | bc -l`
echo $c $a $vol $ene $coa $VCOA>>CuGaO2.Vconst$j
@ count = $count + 1
@ jj = $jj + 1
end
cp CuGaO2.Vconst* Vconst$savename
echo " all CuGaO2.Vconst* files are also saved in Vconst$savename "
echo " use ana2D_lapw to analyze the results"
#ana2D_lapw
Sincerely
Bhamu
CuGaO2.struct
Description: Binary data
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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] The results of the 2Doptimize package
Thank you Prof Laurence for the information I have been knowing how to do that before until finding a converse statement in the guide of the 2Doptimize package that have confused me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The results of the 2Doptimize package
Thank you Prof Blaha This is what I did until I found in the guide of the 2Doptimize package to uncomment this line for the SP case it would be confusing for me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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
