Dear QE users and developers, Recently, I have performed NVE simulation using cp.x for CO2 molecule adsorption on surface graphene. After 0.8 ps simulation, I checked the conservation of Econt (and the oscillation of Econs around a constant. Based on the results of energy.evp, Econt/Econs drift during simulation. My input file is attached. Any suggestions or tips about what might be the reason for this behavior?
&CONTROL calculation = "cp" forc_conv_thr = 1.00000e-03 nstep = 16000 pseudo_dir = "./" outdir = "./" prefix = "0cp" restart_mode = 'reset_counters' ndr = 51 ndw = 52 dt = 2.07d0 etot_conv_thr=1.0D-4 ekin_conv_thr=1.0D-6 / &SYSTEM ecutrho = 160 ecutwfc = 40 ibrav = 0 nat = 75 ntyp = 2 vdw_corr = "grimme-d3" input_dft = "pbe" nr1b = 20 nr2b = 20 nr3b = 20 / &ELECTRONS conv_thr = 1.00000e-08 emass = 400.d0 emass_cutoff = 2.5d0 orthogonalization = 'ortho' electron_dynamics = 'verlet' electron_velocities = 'zero' / &IONS ion_dynamics = 'verlet' ion_velocities = 'zero' tempw = 300 ion_temperature = 'not_controlled' / &CELL / CELL_PARAMETERS {angstrom} 14.760000 0.000000 0.000000 -7.380000 12.782535 0.000000 0.000000 0.000000 30.000000 ATOMIC_SPECIESC 12.01070 C.pbe-van_ak.UPFO 15.99940 O.pbe-van_ak.UPF ATOMIC_POSITIONS {angstrom}C 0.000100 1.420300 3.399900C 1.230000 0.710200 3.399900C 2.460000 1.420300 3.399900C 3.690000 0.710200 3.399900C 4.920000 1.420300 3.399900C 6.149900 0.710200 3.399900C 7.380100 1.420300 3.399900C 8.610000 0.710200 3.399900C 9.840000 1.420300 3.399900C 11.070000 0.710200 3.399900C 12.300000 1.420300 3.399900C 13.529900 0.710200 3.399900C -1.230000 3.550700 3.399900C 0.000000 2.840500 3.399900C 1.230000 3.550700 3.399900C 2.460000 2.840500 3.399900C 3.690000 3.550700 3.399900C 4.920000 2.840500 3.399900C 6.150000 3.550700 3.399900C 7.380000 2.840500 3.399900C 8.610000 3.550700 3.399900C 9.840000 2.840500 3.399900C 11.070000 3.550700 3.399900C 12.300000 2.840500 3.399900C -2.459900 5.681100 3.399900C -1.230000 4.971000 3.399900C 0.000000 5.681100 3.399900C 1.230000 4.971000 3.399900C 2.460000 5.681100 3.399900C 3.689900 4.971000 3.399900C 4.920100 5.681100 3.399900C 6.150000 4.971000 3.399900C 7.380000 5.681100 3.399900C 8.610000 4.971000 3.399900C 9.840000 5.681100 3.399900C 11.069900 4.971000 3.399900C -3.689900 7.811500 3.399900C -2.460000 7.101500 3.399900C -1.230000 7.811500 3.399900C 0.000000 7.101500 3.399900C 1.230000 7.811500 3.399900C 2.459900 7.101500 3.399900C 3.690100 7.811500 3.399900C 4.920000 7.101500 3.399900C 6.150000 7.811500 3.399900C 7.380000 7.101500 3.399900C 8.610000 7.811500 3.399900C 9.839900 7.101500 3.399900C -4.920000 9.942000 3.399900C -3.690000 9.231800 3.399900C -2.460000 9.942000 3.399900C -1.230000 9.231800 3.399900C 0.000000 9.942000 3.399900C 1.230000 9.231800 3.399900C 2.460000 9.942000 3.399900C 3.690000 9.231800 3.399900C 4.920000 9.942000 3.399900C 6.150000 9.231800 3.399900C 7.380000 9.942000 3.399900C 8.610000 9.231800 3.399900C -6.149900 12.072300 3.399900C -4.920000 11.362300 3.399900C -3.690000 12.072300 3.399900C -2.460000 11.362300 3.399900C -1.230000 12.072300 3.399900C -0.000100 11.362300 3.399900C 1.230100 12.072300 3.399900C 2.460000 11.362300 3.399900C 3.690000 12.072300 3.399900C 4.920000 11.362300 3.399900C 6.150000 12.072300 3.399900C 7.379900 11.362300 3.399900O 2.568100 8.275600 5.907900C 3.669500 7.807000 5.899800O 4.771000 7.338500 5.891700
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