[Wien] Error while running IRelast - calljob_lapw

Gavin Abo gabo13279 at gmail.com
Wed Sep 7 15:15:10 CEST 2022 

On page 138 of the WIEN2k 21.1 usersguide [1], you should see in the 
case.in1 format that MAX L IN WF is an integer (10).  However, the 
TiC.in1 you sent incorrectly has a float for that value (8.0) when it 
needs to be an integer (8).


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf


On 9/7/2022 7:05 AM, AJAY SINGH VERMA wrote:
> 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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