[Wien] Error in tetra.job
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Sep 9 09:51:47 CEST 2025
The error comes due to a logical bug in the init_elast script.
Search for the following line in this script and comment it out:
cp ../$pref.inst ./$i/$i.inst
Explanation: In the tetra case the multiplicity and thus the number of
nonequivalent atoms changes. This needs then also a case.inst file with
more atoms defined then in the undistorted structure.
If case.inst is not present, init_lapw will automatically create it
properly just before the lstart step (and AFTER the symmetry programs -
which rewrite the struct file with more atoms). If this file is already
present, it will lead to the error you described. Thus init_elast MUST
NOT copy this file prior to init_lapw.
Best regards
Am 09.09.2025 um 06:51 schrieb Peeyush Kumar Kamlesh:
> Dear Sir/Ma'am
>
> Greetings!
>
> I am running elastic properties using the ELAST package in WIEN2k_24.1
> for Fm-3m space group. First I run the init_elast command, afterward in
> elast directory i run ./eos.job, ./rhomb.job and ./tetra.job
>
> out of which ./eos.job and ./rhomb.job run successfully without any
> error, but while running ./tetra.job, I am getting errors. The output of
> init_elast and ./tetra.job are given below. Kindly help me to resolve
> the issue
>
>
> init_elast
>
> Template files generated...
>
> ******************************************
>
> INITIALIZATION for TETRAGONAL CALCULATIONS
>
> ******************************************
>
> next is setrmt
>
> next is nn
>
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
>
> 1.d-5, 20)]
>
> dfac,DSTMAX: 2.00000000000000 23.2712166000000
>
> iix,iiy,iiz 3 3 5 62.5822680000000
>
> 62.5822680000000 104.825300000000
>
> ATOM 1 Na ATOM 4 Br
>
> RMT( 1)=1.60000 AND RMT( 4)=2.21000
>
> SUMS TO 3.81000 LT. NN-DIST= 7.37668
>
> ATOM 2 Ag ATOM 4 Br
>
> RMT( 2)=2.40000 AND RMT( 4)=2.21000
>
> SUMS TO 4.61000 LT. NN-DIST= 5.35258
>
> ATOM 3 In ATOM 4 Br
>
> RMT( 3)=2.50000 AND RMT( 4)=2.21000
>
> SUMS TO 4.71000 LT. NN-DIST= 5.07780
>
> ATOM 4 Br ATOM 3 In
>
> RMT( 4)=2.21000 AND RMT( 3)=2.50000
>
> SUMS TO 4.71000 LT. NN-DIST= 5.07780
>
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> NN created a new tetra.struct_nn file
>
> NN created a new CASE.STRUCT_NN FILE
>
> 0.012u 0.005s 0:00.01 100.0% 0+0k 0+96io 0pf+0w
>
> Original struct file is saved to tetra.struct_init
>
> next is nn
>
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
>
> 1.d-5, 20)]
>
> dfac,DSTMAX: 2.00000000000000 23.2712166000000
>
> iix,iiy,iiz 3 3 5 62.5822680000000
>
> 62.5822680000000 104.825300000000
>
> NAMED ATOM: Na1 Z changed to IATNR+1000 to determine equivalency
>
>
> NAMED ATOM: Ag2 Z changed to IATNR+1000 to determine equivalency
>
> NAMED ATOM: In3 Z changed to IATNR+1000 to determine equivalency
>
> NAMED ATOM: Br4 Z changed to IATNR+1000 to determine equivalency
>
> NAMED ATOM: Br5 Z changed to IATNR+1000 to determine equivalency
>
> ATOM 1 Na1 ATOM 5 Br5
>
> RMT( 1)=1.60000 AND RMT( 5)=2.21000
>
> SUMS TO 3.81000 LT. NN-DIST= 7.37668
>
> ATOM 2 Ag2 ATOM 4 Br4
>
> RMT( 2)=2.40000 AND RMT( 4)=2.21000
>
> SUMS TO 4.61000 LT. NN-DIST= 5.35258
>
> ATOM 3 In3 ATOM 4 Br4
>
> RMT( 3)=2.50000 AND RMT( 4)=2.21000
>
> SUMS TO 4.71000 LT. NN-DIST= 5.07780
>
> ATOM 4 Br4 ATOM 3 In3
>
> RMT( 4)=2.21000 AND RMT( 3)=2.50000
>
> SUMS TO 4.71000 LT. NN-DIST= 5.07780
>
> ATOM 5 Br5 ATOM 3 In3
>
> RMT( 5)=2.21000 AND RMT( 3)=2.50000
>
> SUMS TO 4.71000 LT. NN-DIST= 5.10319
>
> NN ENDS
>
> 0.025u 0.016s 0:00.04 75.0% 0+0k 0+88io 0pf+0w
>
> next is sgroup
>
> > sgroup (11:25:06) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
>
> Names of point group: -4m2 -4m2 D2d
>
> Names of point group: 4/mmm 4/m 2/m 2/m D4h
>
> Names of point group: 4/mmm 4/m 2/m 2/m D4h
>
> Names of point group: mm2 mm2 C2v
>
> Names of point group: 4mm 4mm C4v
>
> Number and name of space group: 139 (I 4/m m m)
>
> warning: !!! Bravais lattice has changed.
>
> next is symmetry
>
> > symmetry (11:25:06) SPACE GROUP CONTAINS INVERSION
>
> 0.018u 0.012s 0:00.03 66.6% 0+0k 0+48io 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
>
> Atomic configuration for atom: Na1 Z= 11.00
>
> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
>
> 1S -75.972830 -75.972830 1.00 1.00 1.0000 T
>
> 2S -4.171076 -4.171076 1.00 1.00 0.9700 F
>
> 2P* -2.115980 -2.115980 1.00 1.00 0.9416 F
>
> 2P -2.102837 -2.102837 2.00 2.00 0.9408 F
>
> 3S -0.201688 -0.201688 0.50 0.50 0.0286 F
>
> Atomic configuration for atom: Ag2 Z= 47.00
>
> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
>
> 1S -1860.659672 -1860.659672 1.00 1.00 1.0000 T
>
> 2S -273.882832 -273.882832 1.00 1.00 1.0000 T
>
> 2P* -254.508984 -254.508984 1.00 1.00 1.0000 T
>
> 2P -241.622601 -241.622601 2.00 2.00 1.0000 T
>
> 3S -50.212731 -50.212731 1.00 1.00 1.0000 T
>
> 3P* -42.507558 -42.507558 1.00 1.00 1.0000 T
>
> 3P -40.233369 -40.233369 2.00 2.00 1.0000 T
>
> 3D* -26.597507 -26.597507 2.00 2.00 1.0000 T
>
> 3D -26.139560 -26.139560 3.00 3.00 1.0000 T
>
> 4S -6.981993 -6.981993 1.00 1.00 0.9994 T
>
> 4P* -4.560167 -4.560167 1.00 1.00 0.9976 F
>
> 4P -4.186484 -4.186484 2.00 2.00 0.9966 F
>
> 4D* -0.571988 -0.571988 2.00 2.00 0.9171 F
>
> 4D -0.531069 -0.531069 3.00 3.00 0.9097 F
>
> 5S -0.323843 -0.323843 0.50 0.50 0.2967 F
>
> Atomic configuration for atom: In3 Z= 49.00
>
> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
>
> 1S -2038.603193 -2038.603193 1.00 1.00 1.0000 T
>
> 2S -305.140246 -305.140246 1.00 1.00 1.0000 T
>
> 2P* -284.549866 -284.549866 1.00 1.00 1.0000 T
>
> 2P -269.050694 -269.050694 2.00 2.00 1.0000 T
>
> 3S -57.896338 -57.896338 1.00 1.00 1.0000 T
>
> 3P* -49.589269 -49.589269 1.00 1.00 1.0000 T
>
> 3P -46.789674 -46.789674 2.00 2.00 1.0000 T
>
> 3D* -32.102870 -32.102870 2.00 2.00 1.0000 T
>
> 3D -31.529322 -31.529322 3.00 3.00 1.0000 T
>
> 4S -8.776372 -8.776372 1.00 1.00 0.9999 T
>
> 4P* -6.064448 -6.064448 1.00 1.00 0.9995 T
>
> 4P -5.575828 -5.575828 2.00 2.00 0.9992 F
>
> 4D* -1.394086 -1.394086 2.00 2.00 0.9780 F
>
> 4D -1.330945 -1.330945 3.00 3.00 0.9757 F
>
> 5S -0.594946 -0.594946 1.00 1.00 0.5119 F
>
> 5P* -0.194074 -0.194074 0.50 0.50 0.2407 F
>
> Atomic configuration for atom: Br4 Z= 35.00
>
> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
>
> 1S -978.517781 -978.517781 1.00 1.00 1.0000 T
>
> 2S -127.314674 -127.314674 1.00 1.00 1.0000 T
>
> 2P* -114.644802 -114.644802 1.00 1.00 1.0000 T
>
> 2P -111.153409 -111.153409 2.00 2.00 1.0000 T
>
> 3S -17.486864 -17.486864 1.00 1.00 1.0000 T
>
> 3P* -13.082230 -13.082230 1.00 1.00 1.0000 T
>
> 3P -12.579941 -12.579941 2.00 2.00 1.0000 T
>
> 3D* -4.945251 -4.945251 2.00 2.00 0.9995 F
>
> 3D -4.865507 -4.865507 3.00 3.00 0.9995 F
>
> 4S -1.477114 -1.477114 1.00 1.00 0.8228 F
>
> 4P* -0.600492 -0.600492 1.00 1.00 0.6330 F
>
> 4P -0.564107 -0.564107 1.50 1.50 0.6109 F
>
> LSTART ENDS
>
> atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
>
> atom 3 has a large sphere , consider setting HDLOs and/or larger LVNS
>
> RMT_min: 1.6000 Z_min: 11
>
> Atomic spheres .gt. 2.35 may lead to linearization errors
>
> For more accuracy rerun with -hdlo switch
>
> set RKmax = 6.22500000000000000000
>
> set LVNS = 6
>
> set GMAX = 16.0
>
> set IFFTfac = 2.0
>
> > inputfiles prepared (11:25:07)
>
> inputfiles prepared
>
> next is kgen
>
> KGEN ENDS
>
> NUMK: 1000
>
> basic k-mesh: 6, 6, 6 = 216, kfactor = 1
>
> NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
>
> length of reciprocal lattice vectors (bohr^-1): 0.521 0.521 0.521
>
> 30 k-points generated, ndiv= 6 6 6
>
> delta-K (bohr^-1): 0.0868 0.0868 0.0868
>
> KGEN ENDS
>
> next is dstart
>
> > dstart -p > & .mist (11:25:07) running dstart in single mode
>
> forrtl: severe (24): end-of-file during read, unit 81, file /home/pkk/
> wiendata/Peeyush/Na2AgInBr6_elast/Na2AgInBr6/elast/tetra/tetra.rsp
>
> Image PC Routine Line Source
>
> dstart 0000000000447088 Unknown Unknown Unknown
>
> dstart 0000000000416777 init 167 init.F
>
> dstart 0000000000413BB6 dstart 1 dstart.F
>
> dstart 00000000004067FD Unknown Unknown Unknown
>
> libc.so.6 00000B17ED22A1CA Unknown Unknown Unknown
>
> libc.so.6 00000B17ED22A28B __libc_start_main Unknown Unknown
>
> dstart 0000000000406715 Unknown Unknown Unknown
>
> 0.063u 0.053s 0:00.16 68.7% 0+0k 120+32io 2pf+0w
>
> error: command /home/pkk/WIEN2k/dstartpara dstart.def failed
>
> init_lapw finished ok
>
>
>
> =============================================
>
> $ ./tetra.job
>
> tetra___0.0
>
> forrtl: severe (24): end-of-file during read, unit 81, file /home/pkk/
> wiendata/Peeyush/Na2AgInBr6_elast/Na2AgInBr6/elast/tetra/tetra.rsp
>
> Image PC Routine Line Source
>
> dstart 0000000000447088 Unknown Unknown Unknown
>
> dstart 0000000000416777 init 167 init.F
>
> dstart 0000000000413BB6 dstart 1 dstart.F
>
> dstart 00000000004067FD Unknown Unknown Unknown
>
> libc.so.6 000007CDD522A1CA Unknown Unknown Unknown
>
> libc.so.6 000007CDD522A28B __libc_start_main Unknown Unknown
>
> dstart 0000000000406715 Unknown Unknown Unknown
>
> 0.026u 0.022s 0:00.05 80.0% 0+0k 0+16io 0pf+0w
>
> error: command /home/pkk/WIEN2k/dstart dstart.def failed
>
> forrtl: severe (24): end-of-file during read, unit 8, file /home/pkk/
> wiendata/Peeyush/Na2AgInBr6_elast/Na2AgInBr6/elast/tetra/tetra.clmsum
>
> Image PC Routine Line Source
>
> lapw0 0000000001223FE8 Unknown Unknown Unknown
>
> lapw0 00000000004623FF lapw0 337 lapw0.F
>
> lapw0 0000000000406A7D Unknown Unknown Unknown
>
> libc.so.6 00000BC90382A1CA Unknown Unknown Unknown
>
> libc.so.6 00000BC90382A28B __libc_start_main Unknown Unknown
>
> lapw0 0000000000406995 Unknown Unknown Unknown
>
> grep: *scf1*: No such file or directory
>
> grep: lapw2*.error: No such file or directory
>
> grep: lapw2*.error: No such file or directory
>
> grep: lapw2*.error: No such file or directory
>
> grep: lapw2*.error: No such file or directory
>
> grep: lapw2*.error: No such file or directory
>
> grep: lapw2*.error: No such file or directory
>
> grep: lapw1*.error: No such file or directory
>
> grep: lapw1*.error: No such file or directory
>
>
> > stop error
>
>
> ERROR status in tetra___0.0
>
> ===================================
>
>
> Please guide me to overcome this issue.
>
>
>
> Best regards
>
>
>
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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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