The "Fortran runtime error: Bad integer for item 2 in list input" is
likely because in TiC.in1 file the program cannot find a integer that it
is looking for. For example, it might be needing to read an integer
(8), but maybe a float value (8.0) got accidentally put there instead.
If you need further help, you would have to share the TiC.in1 file that
is causing the error.
On 9/7/2022 6:50 AM, AJAY SINGH VERMA wrote:
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_
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