[Wien] Error while running IRelast - calljob_lapw

AJAY SINGH VERMA ajay_phy at hotmail.com
Wed Sep 7 14:50:11 CEST 2022


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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