Dear all I am relaxing a system of 128 water molecule with extra electron.The force is fluctuating even after bfgs steps = 48.
*Input:* &CONTROL calculation='relax', outdir='/share_home/hpc/NEGATIVE_HYDRATED_ELECTRON/OUTPUT', prefix='water-128-negative', pseudo_dir='/share_home/hpc/RESEARCH_SCHOLAR/HYDRATED-ELECTRON/pseudo', verbosity='high', restart_mode='restart', / &SYSTEM ibrav=0, celldm(1)=29.8576727681d0, nat=384, tot_charge=-1, ntyp=2, ecutwfc=70, ecutrho=280, input_dft='BLYP', occupations='smearing', degauss=0.05d0, / &ELECTRONS mixing_beta=0.500d0, electron_maxstep=500, / &IONS / ATOMIC_SPECIES O 16.0d0 O.blyp-mt.UPF H 1.0079d0 H.blyp-vbc.UPF K_POINTS {automatic} 1 1 1 0 0 0 CELL_PARAMETERS {alat} 1.000000000000d0 0.000000000000d0 0.000000000000d0 0.000000000000d0 1.000000000000d0 0.000000000000d0 0.000000000000d0 0.000000000000d0 1.000000000000d0 *Output* Total force = 0.030447 Total SCF correction = 0.001115 Total force = 0.033732 Total SCF correction = 0.000223 Total force = 0.042921 Total SCF correction = 0.000171 Total force = 0.032971 Total SCF correction = 0.000165 Total force = 0.032983 Total SCF correction = 0.000266 Total force = 0.036132 Total SCF correction = 0.000252 Total force = 0.040191 Total SCF correction = 0.000833 Total force = 0.032897 Total SCF correction = 0.001663 Total force = 0.025425 Total SCF correction = 0.000288 Total force = 0.019869 Total SCF correction = 0.000279 Total force = 0.020382 Total SCF correction = 0.000102 Total force = 0.025164 Total SCF correction = 0.000109 Total force = 0.027580 Total SCF correction = 0.000141 Total force = 0.026211 Total SCF correction = 0.000188 Total force = 0.023574 Total SCF correction = 0.000139 Total force = 0.024877 Total SCF correction = 0.000103 Total force = 0.027597 Total SCF correction = 0.000131 Total force = 0.027563 Total SCF correction = 0.000169 Total force = 0.023015 Total SCF correction = 0.000195 Total force = 0.021111 Total SCF correction = 0.000109 Total force = 0.021345 Total SCF correction = 0.000092 Total force = 0.023793 Total SCF correction = 0.000129 Total force = 0.024400 Total SCF correction = 0.000145 Total force = 0.025073 Total SCF correction = 0.000243 Total force = 0.022300 Total SCF correction = 0.000376 Total force = 0.020060 Total SCF correction = 0.000097 Total force = 0.021991 Total SCF correction = 0.000134 Total force = 0.022541 Total SCF correction = 0.000132 Total force = 0.023051 Total SCF correction = 0.000158 Total force = 0.023734 Total SCF correction = 0.000168 Total force = 0.023734 Total SCF correction = 0.000168 number of scf cycles = 49 number of bfgs steps = 48 energy old = -4400.3520443575 Ry energy new = -4400.3528674259 Ry CASE: energy _new < energy _old new trust radius = 0.0602516409 bohr new conv_thr = 0.0000000591 Ry Please help me. *Dr. Narendra Nath Ghosh* *Research Associate* *University of Gour Banga* *Malda-732102* *India* *Phone No : 09126667601*
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