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