#!/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	3.1903	7.4395	5.9906
Nb	0.4153	9.3725	6.1991
Nb	2.6647	9.3531	8.7390
O	3.5112	5.6652	5.6964
O	5.0539	8.1822	6.2074
O	3.0292	7.5153	7.9956
O	1.1821	7.5285	5.8993
O	3.2280	8.2007	4.1238
O	0.9284	9.7725	4.2868
O	0.7513	9.0849	8.1606
O	2.5804	9.0373	10.5367
O	-1.3844	9.0787	6.0765
O	2.7735	9.7671	6.3779
Nb	2.3566	12.0943	6.7672
Nb	5.1317	10.1611	6.5586
Nb	2.8822	10.1802	4.0208
O	2.0356	13.8684	7.0625
O	0.4931	11.3516	6.5504
O	2.5177	12.0196	4.7621
O	4.3649	12.0050	6.8587
O	2.3193	11.3321	8.6335
O	4.6177	9.7607	8.4706
O	4.7969	10.4490	4.5967
O	2.9656	10.4959	2.2229
O	6.9313	10.4546	6.6827
END

Charge -8

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








