CASINO(density map OPIUM)

  For Fe2VAl (under testing)
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■ Abinit & QMC

□ Pseudopotential ( OPIUM generated pseudopotentials )
Al -> Al.psp
V -> V.psp
Fe -> Fe.psp
1. $HOME/CASINO/bin_qmc/abinit_to_casino_pp
2. Al.psp
3. $HOME/CASINO/bin_qmc/abinit_to_casino_pp
4. V.psp
5. $HOME/CASINO/bin_qmc/abinit_to_casino_pp
6. Fe.psp

□ ( Abinit -> pwfn.data -> CASINO )
1. case.files
 -----
Fe2VAl.in
Fe2VAl.out
Fe2VAli
Fe2VAlo
Fe2VAltmp
Fe.psp
V.psp
Al.psp
 -----

2. case.in
 -----
# Structural parameters
acell    3*10.8945922199  

rprim    0.000000000000000   0.500000000000000   0.500000000000000
         0.500000000000000   0.000000000000000   0.500000000000000
         0.500000000000000   0.500000000000000   0.000000000000000
       
natom    4  
ntypat   3  
typat    1 1 2 3  
znucl    26 23 13  
xred     0.250000000000000   0.250000000000000   0.250000000000000
         0.750000000000000   0.750000000000000   0.750000000000000
         0.000000000000000   0.000000000000000   0.000000000000000
         0.500000000000000   0.500000000000000   0.500000000000000

# Common
ngkpt 4 4 4
istwfk 64*1
kptopt 2

prtwf 2

ecut 100

nsppol 2

toldfe 1.0d-6
 -----

3. /usr/local/bin/abinit < case.files
  Now, not support multi-core for prtwf 2.

4. input
 -----
#-------------------#
# CASINO input file #
#-------------------#

# Fe2VAl 4x4x4 (plane wave basis)

# SYSTEM
neu               : 13             #*! Number of up electrons (Integer)
ned               : 13             #*! Number of down electrons (Integer)
periodic          : T              #*! Periodic boundary conditions (Boolean)
atom_basis_type   : plane-wave     #*! Basis set type (Text)
%block npcell
4 4 4
%endblock npcell
psi_s             : slater         #*! Type of [anti]symmetrizing wfn (Text)
complex_wf        : F              #*! Wave function real or complex (Boolean)

# RUN
runtype           : vmc            #*! Type of calculation (Text)
newrun            : T              #*! New run or continue old (Boolean)
testrun           : F              #*! Test run flag (Boolean)

# VMC
vmc_equil_nstep   : 1000           #*! Number of equilibration steps (Integer)
vmc_nstep         : 1000           #*! Number of steps (Integer)
vmc_nblock        : 1              #*! Number of checkpoints (Integer)
vmc_nconfig_write : 0              #*! Number of configs to write (Integer)

# DMC
dmc_equil_nstep   : 2000           #*! Number of steps (Integer)
dmc_equil_nblock  : 1              #*! Number of checkpoints (Integer)
dmc_stats_nstep   : 10000          #*! Number of steps (Integer)
dmc_stats_nblock  : 1              #*! Number of checkpoints (Integer)
dmc_target_weight : 1000.d0        #*! Total target weight in DMC (Real)
dtdmc             : 0.003          #*! DMC time step (Real)
use_tmove         : F              #*! Casula nl pp for DMC (Boolean)

# RMC

# OPTIMIZATION
opt_method        : madmin         #*! Opt method (varmin/madmin/emin/...)
opt_cycles        : 6              #*! Number of optimization cycles (Integer)
opt_jastrow       : T              #*! Optimize Jastrow factor (Boolean)
opt_det_coeff     : F              #*! Optimize determinant coeffs (Boolean)
opt_backflow      : F              #*! Optimize backflow parameters (Boolean)
opt_orbitals      : F              #*! Optimize orbital parameters (Boolean)

# GENERAL PARAMETERS
use_jastrow       : F              #*! Use a Jastrow function (Boolean)
backflow          : F              #*! Use backflow corrections (Boolean)
expot             : F              #*! Use external potential (Boolean)
timing_info       : F              #*! Activate subroutine timers (Boolean)
esupercell        : F              #*! Energy/supercell in output (Boolean)
neighprint        : 0              #*! Neighbour analysis (Integer)
mpc_cutoff        : 100.d0 hartree  #*! G vector cutoff for MPC (Physical)
interaction       : ewald          #*! Interaction type (Text)
finite_size_corr  : F              #*! Eval. finite size correction (Boolean)
forces            : F              #*! Evaluate forces on atoms (Boolean)
kwarn             : T              #*! Disable KE check in PW basis (Boolean)
checkpoint        : 1              #*! Checkpoint level (Integer)

# EXPECTATION VALUES
density           : T              #*! Accumulate density (Boolean)
spin_density      : F              #*! Accumulate spin densities (Boolean)
pair_corr         : F              #*! Accumulate rec. space PCF (Boolean)
pair_corr_sph     : F              #*! Accumulate sph. real space PCF (Boolean)
loc_tensor        : F              #*! Accumulate localization tensor (Boolean)
structure_factor  : F              #*! Accumulate structure factor (Boolean)
struc_factor_sph  : F              #*! Accumulate sph. struc. factor (Boolean)
onep_density_mat  : F              #*! Accumulate 1p density matrix (Boolean)
twop_density_mat  : F              #*! Accumulate 2p density matrix (Boolean)
cond_fraction     : F              #*! Accumulate cond fraction (Boolean)
dipole_moment     : F              #*! Accumulate elec. dipole moment (Boolean)
expval_cutoff     : 100.d0 hartree  #*! G vector cutoff for expval (Physical)
permit_den_symm   : F              #*! Symmetrize QMC charge data (Boolean)
qmc_density_mpc   : F              #*! Use QMC density in MPC int (Boolean)
int_sf            : F              #*! Calc ee int from strucfac (Boolean)

# BLOCK INPUT

# EVAL BLOCK
%block plot_expval
2          #*! dimensionality of plot ndim 1/2/3, OR EQUIVALENTLY, line/plane/volume;
250 250   #*! No. of points along each of the ndim directions;
0.00 0.00 0.00
10.8945922199       0.000000000000    0.00
10.8945922199      10.8945922199      0.00
%endblock plot_expval
 -----

5. $HOME/CASINO/bin_qmc/runqmc --nproc=4
6. $HOME/CASINO/bin_qmc/plot_expval
7. gnuplot
8. set pm3d
9. splot 3Dplot.dat

※ relationship ( ngkpt 4 4 4, istwfk 64*1 and %block npcell 4 4 4 %endblock npcell )
※ 4 * 4 * 4 = 64


# EVAL BLOCK
%block plot_expval
2          #*! dimensionality of plot ndim 1/2/3, OR EQUIVALENTLY, line/plane/volume;
250 250   #*! No. of points along each of the ndim directions;
0.00 0.00 0.00
10.8945922199       0.000000000000    0.00
10.8945922199      10.8945922199      0.00
%endblock plot_expval


-----

# EVAL BLOCK
%block plot_expval
2          #*! dimensionality of plot ndim 1/2/3, OR EQUIVALENTLY, line/plane/volume;
250 250   #*! No. of points along each of the ndim directions;
0.00 0.00 2.76
10.8945922199       0.000000000000    2.76
10.8945922199      10.8945922199      2.76
%endblock plot_expval

http://www.simulation-studies.org/wp-content/uploads/2014/01/gnuplot3.pdf
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