#!/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
Si      0.0049  -0.0001 -2.0316
W       0.1145  3.5303  -1.8991
W       0.1153  -3.5302 -1.9021
W       1.9574  -0.0017 -4.9884
W       2.9919  -1.8656 -1.9003
W       -0.9785 -1.6930 -4.9860
W       -3.1090 1.6604  -1.9003
W       -3.1089 -1.6613 -1.8975
W       -0.9755 1.6947  -4.9859
W       2.9913  1.8661  -1.9032
O       0.7938  1.3728  -1.5808
O       -1.5736 -0.0004 -1.5706
O       0.7944  -1.3727 -1.5808
O       0.0060  -0.0000 -3.7088
O       -2.4264 1.5981  -3.7300
O       -2.4270 -1.5984 -3.7295
O       3.3171  0.0003  -1.5794
O       2.6067  1.3021  -3.7379
O       -1.6661 -2.8887 -1.5685
O       -0.1783 2.9104  -3.7324
O       -0.1784 -2.9100 -3.7331
O       -1.6666 2.8881  -1.5684
O       2.6071  -1.3024 -3.7373
O       3.0364  2.1553  -0.0006
O       -4.0694 -0.0004 -2.1759
O       3.0363  -2.1554 0.0006
O       -1.5622 0.0006  -5.7585
O       2.0339  3.5295  -2.1811
O       0.3481  -3.7126 -0.0006
O       0.7808  1.3538  -5.7618
O       -3.3797 -1.5399 0.0006
O       -3.3797 1.5399  -0.0006
O       0.7798  -1.3543 -5.7618
O       0.3481  3.7126  0.0006
O       2.0346  -3.5292 -2.1812
O       -0.1888 5.2138  -2.2455
O       -0.1876 -5.2141 -2.2471
O       3.2206  -0.0014 -6.1916
O       4.6032  -2.4426 -2.2456
O       -1.6169 -2.7882 -6.1843
O       -4.4168 2.7653  -2.2416
O       -4.4163 -2.7662 -2.2401
O       -1.6144 2.7897  -6.1842
O       4.6027  2.4436  -2.2471
Si      0.0049  0.0001  2.0316
W       0.1153  3.5302  1.9021
W       0.1145  -3.5303 1.8991
W       1.9574  0.0017  4.9883
W       2.9913  -1.8661 1.9032
W       -0.9755 -1.6947 4.9860
W       -3.1089 1.6613  1.8975
W       -3.1091 -1.6604 1.9003
W       -0.9784 1.6930  4.9860
W       2.9919  1.8656  1.9003
O       0.7943  1.3727  1.5808
O       -1.5736 0.0004  1.5706
O       0.7939  -1.3728 1.5808
O       0.0060  0.0000  3.7088
O       -2.4269 1.5984  3.7295
O       -2.4264 -1.5982 3.7301
O       3.3171  -0.0003 1.5795
O       2.6071  1.3024  3.7373
O       -1.6666 -2.8881 1.5684
O       -0.1784 2.9100  3.7331
O       -0.1783 -2.9104 3.7324
O       -1.6661 2.8887  1.5685
O       2.6067  -1.3021 3.7379
O       -4.0694 0.0004  2.1759
O       -1.5622 -0.0006 5.7585
O       2.0346  3.5292  2.1812
O       0.7798  1.3543  5.7618
O       0.7808  -1.3538 5.7618
O       2.0339  -3.5295 2.1811
O       -0.1876 5.2141  2.2471
O       -0.1889 -5.2138 2.2455
O       3.2206  0.0014  6.1916
O       4.6027  -2.4436 2.2471
O       -1.6144 -2.7897 6.1842
O       -4.4163 2.7662  2.2401
O       -4.4168 -2.7652 2.2416
O       -1.6169 2.7882  6.1843
O       4.6032  2.4426  2.2456
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








