[Wien] Error while running IRelast - calljob_lapw
Gavin Abo
gabo13279 at gmail.com
Wed Sep 7 16:02:05 CEST 2022
Your TiC.in1 file has the line:
7.0 8.0 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
However, it has to be:
7.0 8 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
The problem is you have a float (8.0) but it must be an integer (8).
On 9/7/2022 7:40 AM, AJAY SINGH VERMA wrote:
> sir,
> What is to be done to rectify this and where I have done wong
> ------------------------------------------------------------------------
> *From:* AJAY SINGH VERMA <ajay_phy at hotmail.com>
> *Sent:* Wednesday, September 7, 2022 6:35 PM
> *To:* wien-request at zeus.theochem.tuwien.ac.at
> <wien-request at zeus.theochem.tuwien.ac.at>; wien zeus
> <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: Error while running IRelast - calljob_lapw
> Dear Sir,
>
> TiC.in1 is attached...
> ------------------------------------------------------------------------
> *From:* AJAY SINGH VERMA <ajay_phy at hotmail.com>
> *Sent:* Wednesday, September 7, 2022 6:20 PM
> *To:* wien-request at zeus.theochem.tuwien.ac.at
> <wien-request at zeus.theochem.tuwien.ac.at>; wien zeus
> <wien at 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_phy at hotmail.com>
> *Sent:* Tuesday, September 6, 2022 7:14 PM
> *To:* wien-request at zeus.theochem.tuwien.ac.at
> <wien-request at zeus.theochem.tuwien.ac.at>; wien zeus
> <wien at 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_phy at hotmail.com>
> *Sent:* Tuesday, September 6, 2022 4:52 PM
> *To:* wien-request at zeus.theochem.tuwien.ac.at
> <wien-request at zeus.theochem.tuwien.ac.at>; wien zeus
> <wien at 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-request at zeus.theochem.tuwien.ac.at
> <wien-request at zeus.theochem.tuwien.ac.at>; wien zeus
> <wien at 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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