<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><font face="Source Sans Pro, sans-serif"><span style="font-size: 10pt;">Dear All,</span></font><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">hi,</div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">I run the scf and nscf calculation for the following input with – environ. The fermi energy of the scf calcultion is almost 2 times of the nscf with --environ.</div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">Would you please let me know the diference?</div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">regards</div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">Fariba</div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;">IASBS</div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 10pt;"> </span></font><br><!--axi-signature_placeholder--><div style=""><div>&CONTROL</div><div> calculation = 'nscf',</div><div> pseudo_dir ='./pseudo',</div><div> outdir ='./tmp',</div><div> verbosity='high'</div><div><span style="font-size: 13.3333px; font-family: "Source Sans Pro", sans-serif;">/</span></div></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">&SYSTEM</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ibrav = 4,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> celldm(1) = 4.645529021379931,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> celldm(2) = 0.8660254039599369,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> celldm(3) = 5.700325732899023,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> nat = 2,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ntyp = 1,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ecutwfc = 40.0,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> ecutrho = 400.0,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> occupations = "smearing",</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> degauss = 0.001,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">/</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">&ELECTRONS</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> conv_thr = 1.D-7,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> mixing_beta = 0.7D0,</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">/</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">ATOMIC_SPECIES</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">ATOMIC_POSITIONS (angstrom)</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> C 0.000000000 0.000000000 7.000000000</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;"> C 0.000000000 1.417972260 7.000000000</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">K_POINTS {automatic}</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">18 18 1 0 0 0</span></font></div><div style=""><font face="Source Sans Pro, sans-serif"><span style="font-size: 13.3333px;">~</span></font></div><div style="font-family: "Source Sans Pro", sans-serif; font-size: 10pt;"><div style="font-size: 10pt;">&ENVIRON</div><div style="font-size: 10pt;"> !</div><div style="font-size: 10pt;"> verbose = 0</div><div style="font-size: 10pt;"> environ_thr = 1.d0</div><div style="font-size: 10pt;"> environ_type = 'input'</div><div style="font-size: 10pt;"> env_surface_tension = 0.D0</div><div style="font-size: 10pt;"> env_pressure = 0.D0</div><div style="font-size: 10pt;"> env_electrostatic = .true.</div><div style="font-size: 10pt;"> env_static_permittivity =1</div><div style="font-size: 10pt;"> !</div><div style="font-size: 10pt;"> /</div><div style="font-size: 10pt;"> &BOUNDARY</div><div style="font-size: 10pt;"> !</div><div style="font-size: 10pt;"> solvent_mode = 'full'</div><div style="font-size: 10pt;"> !</div><div style="font-size: 10pt;"> /</div><div style="font-size: 10pt;"> &ELECTROSTATIC</div><div style="font-size: 10pt;"> !</div><div style="font-size: 10pt;"> pbc_correction = 'parabolic'</div><div style="font-size: 10pt;"> pbc_dim = 2</div><div style="font-size: 10pt;"> pbc_axis = 3</div><div style="font-size: 10pt;"> tol = 5.D-13</div><div style="font-size: 10pt;"> !</div><div style="font-size: 10pt;"> /</div><div><br></div></div><blockquote style="font-family: "Source Sans Pro", sans-serif; 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