The CASINO forum

Dear all user!
I am studying about 2H-TaSe2 that using Casino program to calculate binding energy and charge density or structure factor. I have problems in running. I hope that you can help me.
I test for 4x4x1 cell.
1. Problem from the mismatch kinetic energy from the trial wave function ( Probably some kind of state occupation problem
(inevitable if using fractional occupation in the DFT)) -- have I create the wrong blip funtion? kpoint 4x4x1.
2. ERROR : CHECK_KPOINTS
The k vectors should lie on a grid of simulation-cell reciprocal lattice
vectors, where the grid may be offset from the origin. But k vectors 1 and 7
are not separated by a simulation-cell reciprocal-lattice vector. Please
check that the NPCELL block in the input file is set to specify the
appropriate simulation supercell. .
how to fix these errors?
3. I want to calculate for structure factor and density of charge , I read in manual, but I don't understand. How to the way to determine these value?
Your sincerely!

Dear Nguyen_Oanh,

concerning 1.), you are right: the smearing can have a considerable influence. Which code are you using to generate your wavefunction? Pwscf?
For this and other reasons, I use a private version of the PW/src/pw2casino_write.f90 (see below -the fixes are for pwscf 3.1, which actually, without some of the fixes, gives nonsense)
now to 2.): What k-point grid do you use? How do you generate it? This sounds as if your k-point grid was nonsense.

Dear Katharina!
Thank you for your quick response. Yes, i use PWscf for calculating the trial wave function with smearing.
I create k-point automatically from the PW calculation, I supply grid in input file of QE (4x4x1).
Here is the input file that I used in QE and the out file from QE.
So, How can I fix these problem?
Thank you! Sorry because I can not attach input file.

" &control
calculation = 'scf',
restart_mode = 'from_scratch',
prefix = '2H-TaSe2',
pseudo_dir = '/home/__others/onguyen/espresso-5.4.0/pseudo/',
outdir='/home/__others/onguyen/espresso-5.4.0/OUT/',
/
&system
ibrav = 4,
celldm(1) = 6.48,
celldm(3) = 6.74,
nat = 3,
ntyp = 2,
ecutwfc =50,
nbnd = 10,
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.001,
starting_magnetization(1) = 0.1d0,
exxdiv_treatment = 'none'
ecutvcut = 0.0,
x_gamma_extrapolation = .FALSE.
/
&electrons
diagonalization='cg'
mixing_beta = 0.7,
conv_thr = 1.0d-6,
electron_maxstep = 500,
/
ATOMIC_SPECIES
Ta 180.94 Ta.pbe-hgh.UPF
Se 78.97 Se.pbe-hgh.UPF
ATOMIC_POSITIONS {angstrom}
Ta 0 0 0.25000000
Se 0.33333333 0.33333333 0.62500000
Se 0.33333333 0.33333333 0.27500000
K_POINTS AUTOMATIC
4 4 1 1 1 1"

When you are at it, could you also attach the input file for casino and possibly the pwscf output file (or at least the section where it outputs the k points)

Here is input file in CASINO and the output file in QE.
You can see below

Sorry because I can't attach file. I don't understand why!
You can see below[/quote]
" #-------------------#
# CASINO input file #
#-------------------#

# 2H-TaSe2 (Gaussian basis)

# SYSTEM
neu : 144 #*! Number of up electrons (Integer)
ned : 128 #*! Number of down electrons (Integer)
periodic : T #*! Periodic boundary conditions (Boolean)
atom_basis_type : blip #*! Basis set type (Text)
%block npcell
4 4 1
%endblock npcell
psi_s : slater #*! Type of [anti]symmetrizing wfn (Text)
complex_wf : F #*! Wave function real or complex (Boolean)

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

# VMC
vmc_equil_nstep : 10000 #*! Number of equilibration steps (Integer)
vmc_nstep : 10000 #*! Number of steps (Integer)
vmc_nblock : 1 #*! Number of checkpoints (Integer)
vmc_nconfig_write : 10000 #*! 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 : 0.01 #*! DMC time step (Real)
use_tmove : F #*! Casula nl pp for DMC (Boolean)

# RMC

# OPTIMIZATION
opt_method : varmin #*! 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 : T #*! 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 : 30.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)
checkpoint : 1 #*! Checkpoint level (Integer)

# EXPECTATION VALUES
density : F #*! 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 : 30.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:"


OUTPUT FILE in QE:

bravais-lattice index = 4
lattice parameter (alat) = 6.4800 a.u.
unit-cell volume = 1588.2379 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 17.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)

celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 6.740000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000

crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 6.740000 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.148368 )


PseudoPot. # 1 for Ta read from file:
/home/__others/onguyen/espresso-5.4.0/pseudo/Ta.pbe-hgh.UPF
MD5 check sum: d86187a174bb4e4a24bfb0d13cb15c9b
Pseudo is Norm-conserving, Zval = 5.0
Generated in analytical, separable form
Using radial grid of 1273 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2

PseudoPot. # 2 for Se read from file:
/home/__others/onguyen/espresso-5.4.0/pseudo/Se.pbe-hgh.UPF
MD5 check sum: a812865db1ed48c7d994420a0cbeb5fd
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1211 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2

atomic species valence mass pseudopotential
Ta 5.00 180.94000 Ta( 1.00)
Se 6.00 78.97000 Se( 1.00)

No symmetry found



Cartesian axes

site n. atom positions (alat units)
1 Ta tau( 1) = ( 0.0000000 0.0000000 0.0729061 )
2 Se tau( 2) = ( 0.0972081 0.0972081 0.1822653 )
3 Se tau( 3) = ( 0.0972081 0.0972081 0.0801967 )

number of k points= 24 gaussian smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 -0.0741840), wk = 0.0833333
k( 2) = ( 0.1250000 0.5051815 -0.0741840), wk = 0.0833333
k( 3) = ( 0.1250000 -0.3608439 -0.0741840), wk = 0.0833333
k( 4) = ( 0.1250000 -0.0721688 -0.0741840), wk = 0.0833333
k( 5) = ( 0.3750000 0.6495191 -0.0741840), wk = 0.0833333
k( 6) = ( 0.3750000 -0.2165064 -0.0741840), wk = 0.0833333
k( 7) = ( -0.1250000 0.2165064 0.0741840), wk = 0.0833333
k( 8) = ( 0.2500000 -0.0000000 -0.0741840), wk = 0.0833333
k( 9) = ( -0.1250000 0.5051815 0.0741840), wk = 0.0833333
k( 10) = ( -0.3750000 0.3608439 -0.0741840), wk = 0.0833333
k( 11) = ( 0.5000000 0.1443376 -0.0741840), wk = 0.0833333
k( 12) = ( -0.3750000 -0.3608439 0.0741840), wk = 0.0833333
k( 13) = ( 0.5000000 -0.1443376 0.0741840), wk = 0.0833333
k( 14) = ( -0.1250000 -0.3608439 0.0741840), wk = 0.0833333
k( 15) = ( 0.3750000 -0.0721688 -0.0741840), wk = 0.0833333
k( 16) = ( -0.2500000 -0.2886751 -0.0741840), wk = 0.0833333
k( 17) = ( 0.3750000 0.0721688 0.0741840), wk = 0.0833333
k( 18) = ( -0.2500000 0.2886751 0.0741840), wk = 0.0833333
k( 19) = ( -0.1250000 -0.0721688 0.0741840), wk = 0.0833333
k( 20) = ( 0.0000000 -0.1443376 -0.0741840), wk = 0.0833333
k( 21) = ( -0.3750000 0.6495191 0.0741840), wk = 0.0833333
k( 22) = ( 0.7500000 -0.0000000 -0.0741840), wk = 0.0833333
k( 23) = ( -0.3750000 -0.2165064 0.0741840), wk = 0.0833333
k( 24) = ( 0.0000000 -0.4330127 -0.0741840), wk = 0.0833333
....................................................
total energy = 86.58827635 Ry
Harris-Foulkes estimate = 86.58827386 Ry
estimated scf accuracy < 0.00000853 Ry

iteration # 11 ecut= 50.00 Ry beta=0.70
CG style diagonalization
ethr = 5.02E-08, avg # of iterations = 5.4

total cpu time spent up to now is 726.9 secs

End of self-consistent calculation

k = 0.1250 0.2165-0.0742 ( 9474 PWs) bands (ev):

-26.6285 -24.5436 -23.6927 -23.4855 -19.7635 -14.8774 -3.5972 -1.7529
0.8286 1.6801

k = 0.1250 0.5052-0.0742 ( 9482 PWs) bands (ev):

-26.0903 -24.7071 -23.7637 -23.2930 -19.5719 -14.6340 -4.7380 -1.3294
-0.1509 1.6252

k = 0.1250-0.3608-0.0742 ( 9478 PWs) bands (ev):

-26.2885 -24.6986 -23.7907 -23.4496 -19.6971 -14.4517 -4.1485 -2.6191
0.2608 1.9122

k = 0.1250-0.0722-0.0742 ( 9520 PWs) bands (ev):

-26.8568 -24.5352 -23.7286 -23.5601 -19.8694 -14.6993 -3.9788 -2.1791
0.5673 2.4613

k = 0.3750 0.6495-0.0742 ( 9472 PWs) bands (ev):

-25.9145 -24.7275 -23.6566 -23.3456 -19.7621 -14.6914 -5.1043 -1.9766
-0.0228 1.6693

k = 0.3750-0.2165-0.0742 ( 9492 PWs) bands (ev):

-26.1742 -24.7205 -23.8217 -23.2892 -19.8388 -14.4827 -5.6231 -2.3458
1.3064 1.9350

k =-0.1250 0.2165 0.0742 ( 9474 PWs) bands (ev):

-26.6224 -24.6125 -23.7852 -23.5132 -19.8011 -14.5483 -3.5727 -3.1212
0.8704 1.9624

k = 0.2500-0.0000-0.0742 ( 9474 PWs) bands (ev):

-26.6238 -24.5452 -23.6758 -23.4596 -19.8748 -14.8796 -3.6935 -2.5876
0.6242 2.4467

k =-0.1250 0.5052 0.0742 ( 9482 PWs) bands (ev):

-26.0711 -24.7392 -23.7693 -23.3546 -19.6031 -14.4824 -4.7536 -1.7995
-0.1777 1.7711

k =-0.3750 0.3608-0.0742 ( 9482 PWs) bands (ev):

-26.0101 -24.7622 -23.7969 -23.3098 -19.8012 -14.4314 -5.7925 -1.8885
0.5813 1.5637

k = 0.5000 0.1443-0.0742 ( 9482 PWs) bands (ev):

-26.0587 -24.5789 -23.5422 -23.2241 -19.7487 -15.2757 -3.8282 -1.9980
-0.2392 1.8886

k =-0.3750-0.3608 0.0742 ( 9482 PWs) bands (ev):

-26.0643 -24.5763 -23.5712 -23.2178 -19.6868 -15.2729 -3.6783 -2.0088
-0.1493 1.7164

k = 0.5000-0.1443 0.0742 ( 9482 PWs) bands (ev):

-26.0255 -24.7302 -23.7689 -23.2486 -19.8322 -14.5885 -5.8018 -1.6698
0.6391 1.4713

k =-0.1250-0.3608 0.0742 ( 9478 PWs) bands (ev):

-26.3161 -24.6256 -23.7482 -23.3483 -19.6397 -14.7999 -4.0299 -1.6673
0.2135 1.8493

k = 0.3750-0.0722-0.0742 ( 9478 PWs) bands (ev):

-26.2867 -24.6356 -23.7284 -23.3053 -19.8641 -14.7883 -4.7764 -2.4239
0.8793 2.2491

k =-0.2500-0.2887-0.0742 ( 9478 PWs) bands (ev):

-26.3005 -24.5600 -23.6454 -23.3228 -19.6998 -15.1126 -3.5599 -1.2693
-0.5920 1.7067

k = 0.3750 0.0722 0.0742 ( 9478 PWs) bands (ev):

-26.2906 -24.5647 -23.5999 -23.3193 -19.8314 -15.1180 -3.8257 -2.0130
-0.0273 1.8412

k =-0.2500 0.2887 0.0742 ( 9478 PWs) bands (ev):

-26.2680 -24.7057 -23.8082 -23.4177 -19.7896 -14.4323 -4.7400 -2.7998
0.7407 2.2432

k =-0.1250-0.0722 0.0742 ( 9520 PWs) bands (ev):

-26.8543 -24.5073 -23.6299 -23.6150 -19.8585 -14.8316 -3.9250 -1.5166
0.7555 1.8148

k = 0.0000-0.1443-0.0742 ( 9520 PWs) bands (ev):

-26.8572 -24.5358 -23.7257 -23.5789 -19.8281 -14.6998 -3.9504 -1.7952
0.9369 1.8701

k =-0.3750 0.6495 0.0742 ( 9472 PWs) bands (ev):

-25.9460 -24.6486 -23.5688 -23.2913 -19.7091 -15.0454 -3.8528 -2.8979
0.2339 2.0999

k = 0.7500-0.0000-0.0742 ( 9472 PWs) bands (ev):

-25.9448 -24.7169 -23.6676 -23.3493 -19.6490 -14.7122 -4.3591 -2.5731
0.0456 1.9520

k =-0.3750-0.2165 0.0742 ( 9492 PWs) bands (ev):

-26.2007 -24.5431 -23.5624 -23.2571 -19.7450 -15.2991 -3.5899 -1.2661
-0.5539 1.5171

k = 0.0000-0.4330-0.0742 ( 9492 PWs) bands (ev):

-26.2294 -24.7007 -23.7971 -23.3523 -19.5994 -14.5268 -4.5834 -1.7418
0.5875 1.8140

the Fermi energy is 0.4232 ev

! total energy = 86.58826138 Ry
Harris-Foulkes estimate = 86.58826124 Ry
estimated scf accuracy < 0.00000045 Ry

The total energy is the sum of the following terms:

one-electron contribution = -604.23719153 Ry
hartree contribution = 302.01542735 Ry
xc contribution = -15.53859549 Ry
ewald contribution = 404.34862105 Ry
smearing contrib. (-TS) = -0.00000000 Ry

convergence has been achieved in 11 iterations

Hi!
I think there are several errors in your input files:
1.) You need to specity no use of symmetry in the pwscf file. (in system add
nosym = .true.
noinv = .true.
)
2.) unless you are twist averaging (which will require a different input), I would center the grid at gamma. I haven't looked at the symmetry of your system, but the fact that a 4x4 k-point mesh produces 25 k-points when using inversion symmetry and symmetry strongly suggests to me that not centering on Gamma is a weird idea.
I would set 4 4 1 0 0 0 in the k-point definition

Katharina

Thank you very much. I will test again.