I am performing calculation on periodic system but the number of atoms produced in this case is 76 but should be 38 and i have another problem i run out of heap:
>>> JOB STARTED AT Thu Jun 23 17:32:34 2016 <<<
================ input data ========================
C3dB_transpose_ijk_init:out of heap 0
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current input line :
0:
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this is my input:
title "mil53closed"
echo
start mil53closed
geometry nocenter noautosym noautoz print
system crystal
lat_a 20.82400
lat_b 6.87100
lat_c 6.60670
alpha 90.0
beta 113.948
gamma 90.0
end
symmetry 15
Al 5.000000000000E-01 0.000000000000E+00 0.000000000000E+00
O 0.000000000000E+00 6.120000000000E-01 2.500000000000E-01
H 0.000000000000E+00 7.510000000000E-01 2.500000000000E-01
O 6.000000000000E-02 7.020000000000E-01 -3.200000000000E-01
O 8.200000000000E-02 6.390000000000E-01 2.900000000000E-02
C 1.800000000000E-01 7.190000000000E-01 -5.700000000000E-02
C 2.260000000000E-01 7.010000000000E-01 1.590000000000E-01
C 1.040000000000E-01 6.850000000000E-01 -1.200000000000E-01
C 2.970000000000E-01 7.320000000000E-01 2.160000000000E-01
H 2.070000000000E-01 6.600000000000E-01 2.920000000000E-01
H 3.360000000000E-01 7.180000000000E-01 3.980000000000E-01
end
set nwpw:cif_filename mil53closed
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
nwpw
ewald_rcut 3.0
ewald_ncut 8
xc pbe96
lmbfgs
monkhorst-pack 2 2 2
np_dimensions -1 -1 4
end
set includestress .true.
set includelattice .true.
task band optimize ignore
thanks to help me
dearly
lorenzo
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