#!/bin/bash
#$ -N sp_ams
#$ -cwd
#$ -pe c28m128ib_mpi 28 
#$ -m ae
#$ -r n
#$ -masterq c28m128ib.q 
#$ -o $JOB_NAME.o$JOB_ID
#$ -e $JOB_NAME.e$JOB_ID
#$ -S /bin/bash

############### APP VARS #############
#######################################
. /etc/profile.d/modules.sh
module load adf/2019.102 
clean-user-files.sh $TMPDIR $USER
########### USER VARS & EXEC ##########
#######################################
ulimit -S -c 0 > /dev/null 2>&1

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor > sp.out

ATOMS
Nb	0.5460	-0.0014	-1.6346
Nb	0.5265	3.3318	-1.6339
Nb	2.3033	1.6953	0.7753
O	-0.0094	1.3739	-0.0041
O	-0.0262	4.3009	-0.0108
O	-1.4822	-0.0150	-1.8446
O	-1.3982	2.8785	-1.9686
O	3.9778	1.7588	1.3430
O	2.2915	0.0138	-0.5885
O	2.2666	2.8964	-0.7435
O	0.8725	1.5213	-2.6594
O	0.9165	4.5812	-2.8227
Nb	-0.5443	0.0011	1.6343
O	0.0088	-1.3742	0.0040
Nb	-2.3239	1.6629	-0.7835
Nb	-0.5681	3.3330	1.6175
O	1.4826	0.0135	1.8446
O	-2.2917	-0.0114	0.5883
O	1.3628	2.9051	1.9539
O	-2.3020	2.8747	0.7270
O	-4.0001	1.7046	-1.3500
O	-0.8962	1.5249	2.6502
O	-0.8680	-1.5216	2.6603
Nb	-0.5171	-3.3313	1.6375
Nb	0.5574	-3.3335	-1.6208
O	0.0262	-4.3006	0.0112
O	1.4078	-2.8773	1.9649
Nb	2.3286	-1.6637	0.7716
Nb	-2.3072	-1.6944	-0.7624
O	-1.3715	-2.9037	-1.9498
O	2.2964	-2.8750	-0.7356
O	4.0119	-1.7055	1.3166
O	0.8910	-1.5253	-2.6525
O	0.9569	-4.5846	-2.8046
O	-3.9887	-1.7587	-1.3091
O	-2.2621	-2.8982	0.7517
O	-0.9022	-4.5806	2.8279
O	-0.9717	4.5844	2.7993
END

Charge -6

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








