[Pw_forum] Dear all, can someone tell me why my force for the relax calculation get to NAN?
文沈
wshen02 at gmail.com
Tue Jul 28 01:23:36 CEST 2009
when I do a relaxation calculation for the Cr atom sit on the CuN surface.
the calculation always get the Total force as NAN
I grep the Total force from my out put file
Total force = NAN Total SCF correction = 0.000851
Total force = NAN Total SCF correction = 0.001184
Total force = NAN Total SCF correction = 0.000620
Total force = NAN Total SCF correction = 0.000731
Total force = NAN Total SCF correction = 0.000699
Total force = NAN Total SCF correction = 0.001291
Total force = NAN Total SCF correction = 0.000744
Total force = NAN Total SCF correction = 0.001344
Total force = NAN Total SCF correction = 0.001741
Total force = NAN Total SCF correction = 0.000733
Total force = NAN Total SCF correction = 0.001029
Total force = NAN Total SCF correction = 0.000619
Total force = NAN Total SCF correction = 0.001437
Total force = NAN Total SCF correction = 0.000516
Total force = NAN Total SCF correction = 0.000703
And finally the calculation comes to an end as the error
from bfgs : error # 1
bfgs history already reset at previous step
I read the discussion on bfgs errors, people at least get the Total force,
can anybody tell me what is the problem.
My input file is as follows
&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
outdir = './scratch1',
PSEUDO_DIR = './',
verbosity = 'high',
wf_collect = .t.,
tprnfor = .t.,
/
&SYSTEM
ibrav = 0,
celldm(1) = 6.95,
nat = 50,
ntyp = 3,
ecutwfc = 30.0d0,
ecutrho = 240.0d0,
nbnd = 280,
occupations = 'smearing',
degauss = 0.01d0,
smearing = 'mp',
nspin = 2
starting_magnetization(3)= 0.01,
lda_plus_u=.true. Hubbard_U(3)=4.7,
/
&ELECTRONS
conv_thr = 1.0d-7,
mixing_mode = 'local-TF',
Mixing_beta = 0.3d0,
diagonalization = 'cg',
/
&IONS
upscale = 10.0d0,
/
ATOMIC_SPECIES
Cu 63.55 Cu.pbe-d-rrkjus.UPF
N 14.007 N.pbe-rrkjus.UPF
Cr 51.9961 Cr.pbe-sp-van.UPF
ATOMIC_POSITIONS
Cr 0.000000000 0.500000000 1.617097960
N 0.000000000 0.033485659 1.300651193
Cu 0.000000000 0.500000000 0.914604714
Cu 0.479729230 0.010025581 1.092991536
Cu 0.509849811 0.500000000 0.484981840
Cu 0.000000000 -0.012342787 0.487244546
Cu 0.000000000 0.500000000 0.000000000
Cu 0.499999748 -0.000000018 0.000000000
Cu 0.000000000 -0.012342787 -0.487244546
Cu 0.509849811 0.500000000 -0.484981840
Cu 0.479729230 0.010025581 -1.092991536
Cu 0.000000000 0.500000000 -0.914604714
N 0.000000000 0.033485659 -1.300651193
Cr 0.000000000 0.500000000 -1.617097960
N 1.000000000 -0.001186178 1.063754946
N 0.000000000 0.966514341 1.300651193
N 1.000000000 1.001186178 1.063754946
Cu 1.000000000 0.500000000 1.032716156
Cu 0.000000000 1.500000000 1.243320618
Cu 1.000000000 1.500000000 1.039781621
Cu 1.520270770 0.010025581 1.092991536
Cu 0.479729230 0.989974419 1.092991536
Cu 1.520270770 0.989974419 1.092991536
Cu 1.490150189 0.500000000 0.484981840
Cu 0.485102831 1.500000000 0.513536013
Cu 1.514897169 1.500000000 0.513536013
Cu 1.000000000 -0.010730065 0.508502844
Cu 0.000000000 1.012342787 0.487244546
Cu 1.000000000 1.010730065 0.508502844
Cu 1.000000000 0.500000000 0.000000000
Cu 0.000000000 1.500000000 0.000000000
Cu 1.000000000 1.500000000 0.000000000
Cu 1.500000252 -0.000000018 0.000000000
Cu 0.499999748 1.000000018 0.000000000
Cu 1.500000252 1.000000018 0.000000000
Cu 1.000000000 -0.010730065 -0.508502844
Cu 0.000000000 1.012342787 -0.487244546
Cu 1.000000000 1.010730065 -0.508502844
Cu 1.490150189 0.500000000 -0.484981840
Cu 0.485102831 1.500000000 -0.513536013
Cu 1.514897169 1.500000000 -0.513536013
Cu 1.520270770 0.010025581 -1.092991536
Cu 0.479729230 0.989974419 -1.092991536
Cu 1.520270770 0.989974419 -1.092991536
Cu 1.000000000 0.500000000 -1.032716156
Cu 0.000000000 1.500000000 -1.243320618
Cu 1.000000000 1.500000000 -1.039781621
N 1.000000000 -0.001186178 -1.063754946
N 0.000000000 0.966514341 -1.300651193
N 1.000000000 1.001186178 -1.063754946
CELL_PARAMETERS
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 7.0
K_POINTS {automatic}
6 6 1 0 0 0Cu 1.000000000 -0.010730065 -0.508502844
Cu 0.000000000 1.012342787 -0.487244546
Cu 1.000000000 1.010730065 -0.508502844
Cu 1.490150189 0.500000000 -0.484981840
Cu 0.485102831 1.500000000 -0.513536013
Cu 1.514897169 1.500000000 -0.513536013
Cu 1.520270770 0.010025581 -1.092991536
Cu 0.479729230 0.989974419 -1.092991536
Cu 1.520270770 0.989974419 -1.092991536
Cu 1.000000000 0.500000000 -1.032716156
Cu 0.000000000 1.500000000 -1.243320618
Cu 1.000000000 1.500000000 -1.039781621
N 1.000000000 -0.001186178 -1.063754946
N 0.000000000 0.966514341 -1.300651193
N 1.000000000 1.001186178 -1.063754946
CELL_PARAMETERS
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 7.0
K_POINTS {automatic}
12 12 1 0 0 0
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