[QE-users] Fermi Level in ESM-RISM
SOHIB AHMAD
asohib at stu.kanazawa-u.ac.jp
Thu Aug 28 07:54:54 CEST 2025
Dear All
Recently, I am doing a calculation with a system consisting of Mo2C which
is immersed in 1M NaCl(aq) solvent. I use ESM-RISM to construct the
system. The system is introduced by a variety of charge doping, eg. -0.15e,
0.0e, and +0.15e, and the fermi level is obtained -5.07 eV, -4.91 eV, and
-5.42 eV respectively.
Something I still don't understand is why the fermi level with charge
doping of -0.15e is lower compared to that of the neutral system (0.0e).
Do you have any suggestions?
Can anyone help me to check my input file?
The followings is the input file
Thank you
================INPUT FILE==================
&control
calculation = 'scf'
prefix = 'mo2c-nacl'
pseudo_dir =
'/home/k0171/k017129/qe-6.7-rism/pseudo/SSSP_1.3.0_PBE_efficiency/'
outdir = '.'
trism = .true.
/
&system
ibrav = 0,
nat= 3, ntyp= 2,
ecutwfc = 60, ecutrho = 480
occupations = 'smearing', smearing = 'mp', degauss = 0.01
assume_isolated = "esm", esm_bc = "bc1", tot_charge = -0.1500
noncolin = .TRUE.
lspinorb = .TRUE.
/
&electrons
electron_maxstep = 800
conv_thr = 1.D-8
mixing_beta = 0.1
diagonalization = 'rmm', diago_rmm_conv = .false., diago_rmm_ndim = 4
/
&rism
nsolv = 3, closure = 'kh'
tempv = 300.0 ! Kelvin
ecutsolv = 240 ! Rydberg
!
! Lennard-Jones for each atom
!
! For Mo using universal force field
solute_lj(1) = 'none'
solute_epsilon(1) = 0.056
solute_sigma(1) = 3.052
! For Mo using universal force field
solute_lj(2) = 'none'
solute_epsilon(2) = 0.056
solute_sigma(2) = 3.052
! For C using universal force field
solute_lj(3) = 'none'
solute_epsilon(3) = 0.105
solute_sigma(3) = 3.851
!
! 1D-RISM's setting
!
starting1d = 'zero'
rism1d_conv_thr = 1.0e-8
rism1d_maxstep = 10000
mdiis1d_size = 20
mdiis1d_step = 0.5
!
! 3D-RISM's setting
!
starting3d = 'zero'
rism3d_maxstep = 10000
rism3d_conv_thr = 1.0e-6
!
! For Laue-RISM calculation
! in a.u.
!
laue_expand_right = 100.0
laue_starting_right = 8.56238
/
ATOMIC_SPECIES
Mo 95.95 Mo.pbe-spn-kjpaw.UPF
C 12.01 C.pbe-n-kjpaw.UPF
CELL_PARAMETERS angstrom
2.94093 0.00000 0.00000
-1.46252 2.55020 0.00000
0.00000 0.00000 60.03555
ATOMIC_POSITIONS angstrom
Mo 0.00874 1.69915 6.05908
Mo 1.46923 0.85024 8.56238
C 0.00000 0.00000 7.31064
K_POINTS automatic
10 10 1 1 1 0
SOLVENTS {mol/L}
H2O -1.0 H2O.spc.MOL
Na+ 1.0 Na+.aq.MOL
Cl- 1.0 Cl-.aq.MOL
================================================
===================H2O.spc.MOL====================
<MOL version="1.0.0">
<!--
Copyright (C) 2015 Satomichi Nishihara [nisihara225 at gmail.com]
-->
<MOL_INFO>
Simple Point Charge(SPC) model of Water,
although Lennad-Jones parameters of hydrogen are modified.
(M.Matsugami et al., J. Chem. Phys. 2014, 140, 104511)
</MOL_INFO>
<MOL_HEADER author="S.Nishihara"
date="13Apr2015"
comment="SPC(Water)"
formula="H2O"
has_charge="T"
has_lj="T"
number_of_atoms="3"/>
<MOL_MASS type="real" size="1" columns="1" UNITS="g/mol">
18.01528
</MOL_MASS>
<MOL_DENSITY type="real" size="1" columns="1" UNITS="g/cm^3">
0.999972
</MOL_DENSITY>
<MOL_PERMITTIVITY type="real" size="1" columns="1">
78.3553
</MOL_PERMITTIVITY>
<MOL_ELEMENT type="character" size="3" columns="1" len="5">
O/h2o
H/h2o
H/h2o
</MOL_ELEMENT>
<MOL_XYZ type="real" size="9" columns="3" UNITS="angstrom">
0.00000 0.00000 0.00000
0.81649 0.57736 0.00000
-0.81649 0.57736 0.00000
</MOL_XYZ>
<MOL_CHARGE type="real" size="3" columns="1">
-0.8200
+0.4100
+0.4100
</MOL_CHARGE>
<MOL_LJ>
<MOL_EPSILON type="real" size="3" columns="1" UNITS="kcal/mol">
0.1554
0.0460
0.0460
</MOL_EPSILON>
<MOL_SIGMA type="real" size="3" columns="1" UNITS="angstrom">
3.1660
1.0000
1.0000
</MOL_SIGMA>
</MOL_LJ>
</MOL>
==================================================
===================Na+.aq.MOL====================
<MOL version="1.0.0">
<!--
Copyright (C) 2015 Satomichi Nishihara [nisihara225 at gmail.com]
-->
<MOL_INFO>
Aqueous sodium ion.
(D.E.Smith et al., J. Chem. Phys. 1994, 100, 3757)
</MOL_INFO>
<MOL_HEADER author="S.Nishihara"
date="13Apr2015"
comment="Na+(aq)"
formula="Na+"
has_charge="T"
has_lj="T"
number_of_atoms="1"/>
<MOL_MASS type="real" size="1" columns="1" UNITS="g/mol">
22.98977
</MOL_MASS>
<MOL_DENSITY type="real" size="1" columns="1" UNITS="mol/L">
1.0
</MOL_DENSITY>
<MOL_PERMITTIVITY type="real" size="1" columns="1">
0.0
</MOL_PERMITTIVITY>
<MOL_ELEMENT type="character" size="1" columns="1" len="2">
Na
</MOL_ELEMENT>
<MOL_XYZ type="real" size="3" columns="3" UNITS="angstrom">
0.00000 0.00000 0.00000
</MOL_XYZ>
<MOL_CHARGE type="real" size="1" columns="1">
+1.0000
</MOL_CHARGE>
<MOL_LJ>
<MOL_EPSILON type="real" size="1" columns="1" UNITS="kcal/mol">
0.1301
</MOL_EPSILON>
<MOL_SIGMA type="real" size="1" columns="1" UNITS="angstrom">
2.3500
</MOL_SIGMA>
</MOL_LJ>
</MOL>
=================================================
===================Cl-.aq.MOL====================
<MOL version="1.0.0">
<!--
Copyright (C) 2015 Satomichi Nishihara [nisihara225 at gmail.com]
-->
<MOL_INFO>
Aqueous chloride ion.
(D.E.Smith et al., J. Chem. Phys. 1994, 100, 3757)
</MOL_INFO>
<MOL_HEADER author="S.Nishihara"
date="13Apr2015"
comment="Cl-(aq)"
formula="Cl-"
has_charge="T"
has_lj="T"
number_of_atoms="1"/>
<MOL_MASS type="real" size="1" columns="1" UNITS="g/mol">
35.4527
</MOL_MASS>
<MOL_DENSITY type="real" size="1" columns="1" UNITS="mol/L">
1.0
</MOL_DENSITY>
<MOL_PERMITTIVITY type="real" size="1" columns="1">
0.0
</MOL_PERMITTIVITY>
<MOL_ELEMENT type="character" size="1" columns="1" len="2">
Cl
</MOL_ELEMENT>
<MOL_XYZ type="real" size="3" columns="3" UNITS="angstrom">
0.00000 0.00000 0.00000
</MOL_XYZ>
<MOL_CHARGE type="real" size="1" columns="1">
-1.0000
</MOL_CHARGE>
<MOL_LJ>
<MOL_EPSILON type="real" size="1" columns="1" UNITS="kcal/mol">
0.1001
</MOL_EPSILON>
<MOL_SIGMA type="real" size="1" columns="1" UNITS="angstrom">
4.4000
</MOL_SIGMA>
</MOL_LJ>
</MOL>
==================================================
Best regards
Ahmad Sohib
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