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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