abinit/tests/paral/Input/t31.abi

331 lines
22 KiB
Plaintext

#parallelization
paral_kgb 1
npband 10
npfft 1
np_spkpt 1
use_gemm_nonlop 1
useylm 1
optforces 1
prtden 0 prtwf 0 prteig 0
ecut 6.
# change the number of band to force occ1 occ2 to be printed in outvars
bandpp1 50
bandpp2 52
nband1 500
nband2 520
#SCF cycle parameters
tolvrs 1.d-3 nstep 1 nline 2
# Added in v9.11:
tolwfr_diago 1d-30
# Default of tolwfr_diago is tolwfr (or, for LOBPCG only, 1d-20 if tolwfr is not defined)
# To reproduce old behaviour : set stringent value of tolwfr_diago
#K-points and sym
occopt 3
kptopt 0 nkpt 1
nsym 1
natom 256
ntypat 1
# Species
# Al
znucl
13
typat 256*1
acell 1.28100000000000e+01 1.28100000000000e+01 1.28100000000000e+01
rprim
2.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 2.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 2.00000000000000e+00
xred
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 1.25000000000000e-01 1.25000000000000e-01
1.25000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
1.25000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 2.50000000000000e-01
0.00000000000000e+00 1.25000000000000e-01 3.75000000000000e-01
1.25000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
1.25000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
0.00000000000000e+00 2.50000000000000e-01 0.00000000000000e+00
0.00000000000000e+00 3.75000000000000e-01 1.25000000000000e-01
1.25000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
1.25000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
0.00000000000000e+00 2.50000000000000e-01 2.50000000000000e-01
0.00000000000000e+00 3.75000000000000e-01 3.75000000000000e-01
1.25000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
1.25000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
2.50000000000000e-01 0.00000000000000e+00 0.00000000000000e+00
2.50000000000000e-01 1.25000000000000e-01 1.25000000000000e-01
3.75000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
3.75000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
2.50000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
2.50000000000000e-01 1.25000000000000e-01 3.75000000000000e-01
3.75000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
3.75000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
2.50000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
2.50000000000000e-01 3.75000000000000e-01 1.25000000000000e-01
3.75000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
3.75000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
2.50000000000000e-01 2.50000000000000e-01 2.50000000000000e-01
2.50000000000000e-01 3.75000000000000e-01 3.75000000000000e-01
3.75000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
3.75000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
0.00000000000000e+00 0.00000000000000e+00 5.00000000000000e-01
0.00000000000000e+00 1.25000000000000e-01 6.25000000000000e-01
1.25000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
1.25000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
0.00000000000000e+00 0.00000000000000e+00 7.50000000000000e-01
0.00000000000000e+00 1.25000000000000e-01 8.75000000000000e-01
1.25000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
1.25000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
0.00000000000000e+00 2.50000000000000e-01 5.00000000000000e-01
0.00000000000000e+00 3.75000000000000e-01 6.25000000000000e-01
1.25000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
1.25000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
0.00000000000000e+00 2.50000000000000e-01 7.50000000000000e-01
0.00000000000000e+00 3.75000000000000e-01 8.75000000000000e-01
1.25000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
1.25000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
2.50000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
2.50000000000000e-01 1.25000000000000e-01 6.25000000000000e-01
3.75000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
3.75000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
2.50000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
2.50000000000000e-01 1.25000000000000e-01 8.75000000000000e-01
3.75000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
3.75000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
2.50000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
2.50000000000000e-01 3.75000000000000e-01 6.25000000000000e-01
3.75000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
3.75000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
2.50000000000000e-01 2.50000000000000e-01 7.50000000000000e-01
2.50000000000000e-01 3.75000000000000e-01 8.75000000000000e-01
3.75000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
3.75000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
0.00000000000000e+00 5.00000000000000e-01 0.00000000000000e+00
0.00000000000000e+00 6.25000000000000e-01 1.25000000000000e-01
1.25000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
1.25000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
0.00000000000000e+00 5.00000000000000e-01 2.50000000000000e-01
0.00000000000000e+00 6.25000000000000e-01 3.75000000000000e-01
1.25000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
1.25000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
0.00000000000000e+00 7.50000000000000e-01 0.00000000000000e+00
0.00000000000000e+00 8.75000000000000e-01 1.25000000000000e-01
1.25000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
1.25000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
0.00000000000000e+00 7.50000000000000e-01 2.50000000000000e-01
0.00000000000000e+00 8.75000000000000e-01 3.75000000000000e-01
1.25000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
1.25000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
2.50000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
2.50000000000000e-01 6.25000000000000e-01 1.25000000000000e-01
3.75000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
3.75000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
2.50000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
2.50000000000000e-01 6.25000000000000e-01 3.75000000000000e-01
3.75000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
3.75000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
2.50000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
2.50000000000000e-01 8.75000000000000e-01 1.25000000000000e-01
3.75000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
3.75000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
2.50000000000000e-01 7.50000000000000e-01 2.50000000000000e-01
2.50000000000000e-01 8.75000000000000e-01 3.75000000000000e-01
3.75000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
3.75000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
0.00000000000000e+00 5.00000000000000e-01 5.00000000000000e-01
0.00000000000000e+00 6.25000000000000e-01 6.25000000000000e-01
1.25000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
1.25000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
0.00000000000000e+00 5.00000000000000e-01 7.50000000000000e-01
0.00000000000000e+00 6.25000000000000e-01 8.75000000000000e-01
1.25000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
1.25000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
0.00000000000000e+00 7.50000000000000e-01 5.00000000000000e-01
0.00000000000000e+00 8.75000000000000e-01 6.25000000000000e-01
1.25000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
1.25000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
0.00000000000000e+00 7.50000000000000e-01 7.50000000000000e-01
0.00000000000000e+00 8.75000000000000e-01 8.75000000000000e-01
1.25000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
1.25000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
2.50000000000000e-01 5.00000000000000e-01 5.00000000000000e-01
2.50000000000000e-01 6.25000000000000e-01 6.25000000000000e-01
3.75000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
3.75000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
2.50000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
2.50000000000000e-01 6.25000000000000e-01 8.75000000000000e-01
3.75000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
3.75000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
2.50000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
2.50000000000000e-01 8.75000000000000e-01 6.25000000000000e-01
3.75000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
3.75000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
2.50000000000000e-01 7.50000000000000e-01 7.50000000000000e-01
2.50000000000000e-01 8.75000000000000e-01 8.75000000000000e-01
3.75000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
3.75000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
5.00000000000000e-01 0.00000000000000e+00 0.00000000000000e+00
5.00000000000000e-01 1.25000000000000e-01 1.25000000000000e-01
6.25000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
6.25000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
5.00000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
5.00000000000000e-01 1.25000000000000e-01 3.75000000000000e-01
6.25000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
6.25000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
5.00000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
5.00000000000000e-01 3.75000000000000e-01 1.25000000000000e-01
6.25000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
6.25000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
5.00000000000000e-01 2.50000000000000e-01 2.50000000000000e-01
5.00000000000000e-01 3.75000000000000e-01 3.75000000000000e-01
6.25000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
6.25000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
7.50000000000000e-01 0.00000000000000e+00 0.00000000000000e+00
7.50000000000000e-01 1.25000000000000e-01 1.25000000000000e-01
8.75000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
8.75000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
7.50000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
7.50000000000000e-01 1.25000000000000e-01 3.75000000000000e-01
8.75000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
8.75000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
7.50000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
7.50000000000000e-01 3.75000000000000e-01 1.25000000000000e-01
8.75000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
8.75000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
7.50000000000000e-01 2.50000000000000e-01 2.50000000000000e-01
7.50000000000000e-01 3.75000000000000e-01 3.75000000000000e-01
8.75000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
8.75000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
5.00000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
5.00000000000000e-01 1.25000000000000e-01 6.25000000000000e-01
6.25000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
6.25000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
5.00000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
5.00000000000000e-01 1.25000000000000e-01 8.75000000000000e-01
6.25000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
6.25000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
5.00000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
5.00000000000000e-01 3.75000000000000e-01 6.25000000000000e-01
6.25000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
6.25000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
5.00000000000000e-01 2.50000000000000e-01 7.50000000000000e-01
5.00000000000000e-01 3.75000000000000e-01 8.75000000000000e-01
6.25000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
6.25000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
7.50000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
7.50000000000000e-01 1.25000000000000e-01 6.25000000000000e-01
8.75000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
8.75000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
7.50000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
7.50000000000000e-01 1.25000000000000e-01 8.75000000000000e-01
8.75000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
8.75000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
7.50000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
7.50000000000000e-01 3.75000000000000e-01 6.25000000000000e-01
8.75000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
8.75000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
7.50000000000000e-01 2.50000000000000e-01 7.50000000000000e-01
7.50000000000000e-01 3.75000000000000e-01 8.75000000000000e-01
8.75000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
8.75000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
5.00000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
5.00000000000000e-01 6.25000000000000e-01 1.25000000000000e-01
6.25000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
6.25000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
5.00000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
5.00000000000000e-01 6.25000000000000e-01 3.75000000000000e-01
6.25000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
6.25000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
5.00000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
5.00000000000000e-01 8.75000000000000e-01 1.25000000000000e-01
6.25000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
6.25000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
5.00000000000000e-01 7.50000000000000e-01 2.50000000000000e-01
5.00000000000000e-01 8.75000000000000e-01 3.75000000000000e-01
6.25000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
6.25000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
7.50000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
7.50000000000000e-01 6.25000000000000e-01 1.25000000000000e-01
8.75000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
8.75000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
7.50000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
7.50000000000000e-01 6.25000000000000e-01 3.75000000000000e-01
8.75000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
8.75000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
7.50000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
7.50000000000000e-01 8.75000000000000e-01 1.25000000000000e-01
8.75000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
8.75000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
7.50000000000000e-01 7.50000000000000e-01 2.50000000000000e-01
7.50000000000000e-01 8.75000000000000e-01 3.75000000000000e-01
8.75000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
8.75000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
5.00000000000000e-01 5.00000000000000e-01 5.00000000000000e-01
5.00000000000000e-01 6.25000000000000e-01 6.25000000000000e-01
6.25000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
6.25000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
5.00000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
5.00000000000000e-01 6.25000000000000e-01 8.75000000000000e-01
6.25000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
6.25000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
5.00000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
5.00000000000000e-01 8.75000000000000e-01 6.25000000000000e-01
6.25000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
6.25000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
5.00000000000000e-01 7.50000000000000e-01 7.50000000000000e-01
5.00000000000000e-01 8.75000000000000e-01 8.75000000000000e-01
6.25000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
6.25000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
7.50000000000000e-01 5.00000000000000e-01 5.00000000000000e-01
7.50000000000000e-01 6.25000000000000e-01 6.25000000000000e-01
8.75000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
8.75000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
7.50000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
7.50000000000000e-01 6.25000000000000e-01 8.75000000000000e-01
8.75000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
8.75000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
7.50000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
7.50000000000000e-01 8.75000000000000e-01 6.25000000000000e-01
8.75000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
8.75000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
7.50000000000000e-01 7.50000000000000e-01 7.50000000000000e-01
7.50000000000000e-01 8.75000000000000e-01 8.75000000000000e-01
8.75000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
8.75000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
ndtset 2
jdtset 1 2
slk_rankpp1 900
slk_rankpp2 450
prtvol 4
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/13al.pspnc"
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [NCPU_10]
#%% files_to_test =
#%% t31_MPI10.abo, tolnlines = 0, tolabs = 0.000e-06, tolrel = 0.00, fld_options = -medium
#%% [paral_info]
#%% nprocs_to_test = 10
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = J. Bieder
#%% keywords =
#%% description = Test for input variable slk_rankpp
#%%<END TEST_INFO>