[Wien] Error in tetra.job

Tue Sep 9 06:51:54 CEST 2025

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

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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