Dear Sir,
TiC.in1 is attached...
------------------------------------------------------------------------
*From:* AJAY SINGH VERMA <ajay_...@hotmail.com>
*Sent:* Wednesday, September 7, 2022 6:20 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at
<wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus
<wien@zeus.theochem.tuwien.ac.at>
*Subject:* Re: Error while running IRelast - calljob_lapw
Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting
this underlined error
##########################################
Start for AUTO intialization Styp3_-2.0
##########################################
2 Atoms found: with labels Ti1 C 1
generate atomic configuration for atom 1 : Ti1
generate atomic configuration for atom 2 : C 1
_SET: Command not found._
next is setrmt
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
DSTMAX: 20.000000000000000
iix,iiy,iiz 5 5 5 28.337880000000002
29.494530000000001 40.910055000000000
NAMED ATOM: Ti1 Z changed to IATNR+1000 to determine equivalency
NAMED ATOM: C 1 Z changed to IATNR+1000 to determine equivalency
ATOM 1 Ti1 ATOM 2 C 1
RMT( 1)=2.12000 AND RMT( 2)=1.74000
SUMS TO 3.86000 LT. NN-DIST= 4.09019
ATOM 2 C 1 ATOM 1 Ti1
RMT( 2)=1.74000 AND RMT( 1)=2.12000
SUMS TO 3.86000 LT. NN-DIST= 4.09019
STOP NN ENDS
0.001u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
atom Z RMT-max RMT
1 22.0 2.12 2.12
2 6.0 1.74 1.74
file TiC.struct_setrmt generated
next is nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
DSTMAX: 20.000000000000000
iix,iiy,iiz 5 5 5 28.337880000000002
29.494530000000001 40.910055000000000
NAMED ATOM: Ti1 Z changed to IATNR+1000 to determine equivalency
NAMED ATOM: C 1 Z changed to IATNR+1000 to determine equivalency
ATOM 1 Ti1 ATOM 2 C 1
RMT( 1)=2.12000 AND RMT( 2)=1.74000
SUMS TO 3.86000 LT. NN-DIST= 4.09019
ATOM 2 C 1 ATOM 1 Ti1
RMT( 2)=1.74000 AND RMT( 1)=2.12000
SUMS TO 3.86000 LT. NN-DIST= 4.09019
STOP NN ENDS
0.002u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
next is sgroup
> sgroup (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
Names of point group: mmm 2/m 2/m 2/m D2h
Names of point group: mmm 2/m 2/m 2/m D2h
Number and name of space group: 71 (I m m m)
next is symmery
> symmetry (18:16:55) SPACE GROUP CONTAINS INVERSION
0.000u 0.001s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
next is lstart
SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
select core state
STOP LSTART ENDS
> inputfiles prepared (18:16:55)
inputfiles prepared
next is kgen
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 1.313 1.349 1.537 13.563
13.930 15.879
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
427 k-points generated, ndiv= 14 14 14
STOP KGEN ENDS
next is dstart
> dstart -p (18:16:55) starting parallel dstart at Wednesday 07
September 2022 06:16:55 PM IST
-------- .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.957u 0.227s 0:00.24 487.5% 0+0k 0+800io 0pf+0w
-----> new TiC.in0 generated
init_lapw finished ok
starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST
-------- .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.935u 0.247s 0:00.23 508.6% 0+0k 0+704io 0pf+0w
0.021u 0.000s 0:00.02 100.0% 0+0k 0+688io 0pf+0w
clmextrapol_lapw has generated a new TiC.clmsum
STOP LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')
_Fortran runtime error: Bad integer for item 2 in list input_
Error termination. Backtrace:
#0 0x145928ddfae0 in ???
#1 0x145928de0659 in ???
#2 0x145928de128f in ???
#3 0x14592902b3fb in ???
#4 0x14592902e3ba in ???
#5 0x14592902f0ba in ???
#6 0x55749c178436 in ???
#7 0x55749c17bd0b in ???
#8 0x55749c14f83e in ???
#9 0x14592898dd8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10 0x14592898de3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11 0x55749c14f864 in ???
#12 0xffffffffffffffff in ???
_grep: lapw2*.error: No such file or directory_
_> stop error_
-----------------------------------------------------
_ERROR status in Styp3_-2.0_
------------------------------------------------------------------------
*From:* AJAY SINGH VERMA <ajay_...@hotmail.com>
*Sent:* Tuesday, September 6, 2022 7:14 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at
<wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus
<wien@zeus.theochem.tuwien.ac.at>
*Subject:* Re: Error while running IRelast - calljob_lapw
Dear Sir,
I am using WIEN2k 21.1 with the gfortran compiler.
For the patch work, do I need to add following
calLa_Pre_elast.patch
<https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch>
in calLa_Pre_elast.f file of SRC_IRelast folder ?
Patch is :
310c310
< 101 format(' V0,B(GPa),BP,E0',3f15.4,f18.6)
---
> 101 format(16x,3f15.4,f18.6)
Can you please tell me so.
------------------------------------------------------------------------
*From:* AJAY SINGH VERMA <ajay_...@hotmail.com>
*Sent:* Tuesday, September 6, 2022 4:52 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at
<wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus
<wien@zeus.theochem.tuwien.ac.at>
*Subject:* Re: Error while running IRelast - calljob_lapw
Dear Sir/Mam
As per your suggestion,
the result of following commands show that initIR_lapw is executable
ls -all initIR_lapw
-rwxr-xr-x 1 rashmi rashmi 20670 Sep 5 23:06 initIR_lapw
if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File
is not executable"; fi
rely comes file is executable
what should be done next to remove error
------------------------------------------------------------------------
*From:* AJAY SINGH VERMA
*Sent:* Tuesday, September 6, 2022 2:09 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at
<wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus
<wien@zeus.theochem.tuwien.ac.at>
*Subject:* Error while running IRelast - calljob_lapw
Dear all,
While running elastic constant of cubic TiC, this is the error
encountered
root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
\n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing
TiC.rsp
head: cannot open 'TiC.inm' for reading: No such file or directory
head: cannot open 'TiC.inm' for reading: No such file or directory
no TiC.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
I have tried earlier given solutions (below) but cant remove error.
1. chmod +x *
2.
3. "Please move (not copy) initIR_lapw from
SRC_IRelast/script-elastic to WIEN2k
directory and then run it again."
4. giving path in initIR_lapw
Kindly help.
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