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Home Page: https://issp-center-dev.github.io/DCore/index.html
License: Other
DMFT software for CORrelated Electrons
Home Page: https://issp-center-dev.github.io/DCore/index.html
License: Other
Dear DCore developers,
first of all thank you for the great code and the nice examples. I would like to know, if it is possible to read in a spin-polarized LDA calculation into DCore (starting from the two hr.dat files from Wannier90 for the spin up and down components)?
Best regards,
Malte Sachs
--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Dear all,
I am working on Fe on MgO; the Fe:3d are the states of interest. In total I have 200 electrons in my system and the desired target occupancy of Fe:3d would be around 6. A similar work was done in Phys. Rev. B 93 140101 (R) 2016
Dcore seems to be working well when using the Hubbard-I solver (judging from dcore_check) however I cannot get a single iteration when switching to CTHYB because the program will always crash
99.749820 < Total Density < 200.000322
-0.249700 < Chemical Potential < -0.247862
199.749820 < Total Density < 200.000007
Chemical Potential found in 6 iterations :
Total Density = 200.000007;Chemical Potential = -0.247862
...
..
.
.. Error .. calling C++ overload
.. solve() -> void
.. in implementation of method SolverCore.solve
.. C++ error was :
.. Triqs runtime error at /opt/triqs-1.4/cthyb-1.4.2/c++/./qmc_data.hpp : 87
The Delta(tau) block number 0 is not real in tau space
.. Error occurred on node 3
is there a way to overcome this? I played with the solver parameters quite a bit but it does not seem to affect the outcome.
The input is below!
Thanks for your help in advance -
Best,
Chris
[model]
lattice = wannier90
seedname = FeOMg
nelec = 200
ncor = 1
norb = 5
kanamori = [(6.0, 0.0, 1.0)]
bvec=[(0.73847454899, 0.00, 0.0),(0.0, 0.73847454899, 0.0),(0.0, 0.0, 0.24615823223)]
[system]
nk0 = 3
nk1 = 3
nk2 = 1
beta = 100.0
mu = -0.2497
with_dc = true
n_iw = 1000
perform_tail_fit = false
fit_max_moment = 2
fit_min_w = 6.0
fit_max_w = 15.0
[impurity_solver]
name = TRIQS/cthyb
n_cycles{int} = 1000000
n_warmup_cycles{int} = 10000
length_cycle{int} = 1000
move_double{bool} = true
verbosity{int} = 10
[control]
max_step = 10000
restart = false
[tool]
broadening = 0.1
nk_line = 50
nnode = 4
knode=[(G,0.0,0.0,0.0),(X,0.0,0.5,0.0),(L,0.5,0.5,0.0),(G,0.0,0.0,0.0)]
omega_max =2.0
omega_min =-10.0
Nomega = 101
can you add more impurity Solver? this MO-IPT impurity solver seems good, from this paper paper, using GGA + MO-IPT approach gives better agreement on experiment than ctqmc solver.
I don't know how to integrate proper impurity solver manually. it would be great if you make tutorial documentation on MO-IPT integration. thank you so much!
here is their github repo on MO-IPT : https://github.com/msjarrell/MO-IPT
Dear users
If you face an error
pade_approximant: GMP division by zero
or your make-test fails at post_* tests, please try to apply the patch file
https://github.com/TRIQS/triqs/commit/0911876630d0d5939195104507c7e5f8b6615658.patch
to your TRIQS source directory as
$ patch -p1 < patch-file
and rebuild TRIQS.
It is related to the issue
TRIQS/triqs#544
Best regards,
Mitsuaki Kawamura
Dear all,
first of all, great tool! A serious upgrade in terms of usability compared to the bare TRIQS!
I am currently trying the Quantum espresso -> Wannier90 -> dcore route and it is working fairly well, thanks to the examples provided. But I was wondering about a post-processing approach to calculate useful "observables", such as L,S,J etc. I am expecting that DMFT will improve the values over DFT (well, it cannot get much worse than DFT ;) but so far I am unclear on how to access or post-process the output of dcore.
Sorry, this is a very basic question - I hope someone can give me some pointers nevertheless!
Best wishes from Spain,
Chris
Hello,
I am looking for an impurity solver which can compute the free energy.
If there is such a solver, I will make it possible that DCore calls that solver.
Best regards,
Mitsuaki Kawamura
Dear developers,
I am a beginner of dcore and I came across the following problem.
First I install dcore, triqs, triqs_dft_tools properly. (No error prompt and all modules can be imported)
Then I copy the example of 2D Hubbard model from the documentation web (dmft_square_pomerol.ini)
No problem in running
dcore_pre dmft_square_pomerol.ini
But when I run the True DMFT loop with
dcore dmft_square_pomerol.ini --np 1
it stops with the prompt
raise RuntimeError("Error occurred while executing MPI program! Output messages may be found in {}!".format(os.path.abspath(output_file.name)))
I saw the following message in the output file
Could you help me figure out what does this message mean and how can I solve it?
Thank you very much in advance!
Best regards,
SH
I've created a new issue (following #81 ).
What is the local site symmetry of FeSb2?
According to the output of dcore_pre, the five orbitals are not degenerate and
the site symmetry is quite low.
eigenvalues: [12.45711142 12.45711142 13.37845212 13.37845212 13.67358996 13.67358996
13.74709092 13.74709092 14.35796558 14.35796558]
If this is true, this could be very problematic to any matrix CT-HYB solvers like (ALPS/CT-HYB, triqs/cthyb) because they use the site symmetry to reduce the computational cost.
According to the output of the ALPS/CT-HYB,
the dimension of the largest subspace of the local Hilbert space is 100 (could be too large).
There are several possible workarounds.
What do you think?
Sector 0 : dim = 1, min energy = 45.5274, max energy = 45.5274
Sector 1 : dim = 5, min energy = 27.6395, max energy = 29.5404
Sector 2 : dim = 5, min energy = 27.6395, max energy = 29.5404
Sector 3 : dim = 25, min energy = 12.3626, max energy = 20.7725
Sector 4 : dim = 10, min energy = 12.3626, max energy = 14.632
Sector 5 : dim = 50, min energy = -0.840933, max energy = 8.01558
Sector 6 : dim = 10, min energy = 12.3626, max energy = 14.632
Sector 7 : dim = 50, min energy = -0.840933, max energy = 8.01558
Sector 8 : dim = 100, min energy = -11.7493, max energy = 3.7755
Sector 9 : dim = 10, min energy = -0.840933, max energy = 1.42856
Sector 10 : dim = 50, min energy = -11.7493, max energy = -2.85001
Sector 11 : dim = 100, min energy = -19.7363, max energy = -5.15018
Sector 12 : dim = 10, min energy = -0.840933, max energy = 1.42856
Sector 13 : dim = 50, min energy = -11.7493, max energy = -2.85001
Sector 14 : dim = 100, min energy = -19.7363, max energy = -5.15018
Sector 15 : dim = 100, min energy = -20.6242, max energy = -5.36257
Sector 16 : dim = 5, min energy = -11.7493, max energy = -9.84843
Sector 17 : dim = 25, min energy = -19.7363, max energy = -11.5884
Sector 18 : dim = 50, min energy = -20.6242, max energy = -11.9436
Sector 19 : dim = 50, min energy = -18.9011, max energy = -10.2168
Sector 20 : dim = 5, min energy = -11.7493, max energy = -9.84843
Sector 21 : dim = 25, min energy = -19.7363, max energy = -11.5884
Sector 22 : dim = 50, min energy = -20.6242, max energy = -11.9436
Sector 23 : dim = 50, min energy = -18.9011, max energy = -10.2168
Sector 24 : dim = 25, min energy = -15.1046, max energy = -6.61754
Sector 25 : dim = 1, min energy = -19.7363, max energy = -19.7363
Sector 26 : dim = 5, min energy = -20.6242, max energy = -18.7233
Sector 27 : dim = 10, min energy = -18.9011, max energy = -16.6317
Sector 28 : dim = 10, min energy = -15.1046, max energy = -12.8351
Sector 29 : dim = 5, min energy = -9.01299, max energy = -7.11214
Sector 30 : dim = 1, min energy = -19.7363, max energy = -19.7363
Sector 31 : dim = 5, min energy = -20.6242, max energy = -18.7233
Sector 32 : dim = 10, min energy = -18.9011, max energy = -16.6317
Sector 33 : dim = 10, min energy = -15.1046, max energy = -12.8351
Sector 34 : dim = 5, min energy = -9.01299, max energy = -7.11214
This is a memo.
I struggled to install TRIQS on Catalina.
Since TRIQS does not support Python 3.x,
we need to stick to Python 2.7.
> CONFIGURE_OPTS="--enable-shared" pyenv install 2.7.15
> brew uninstall hdf5 # Uninstall other verions if installed
> brew install [email protected]
> pip install cython # If you do not install Cython, pyenv may pick up a wrong one
> HDF5_DIR=/usr/local/opt/[email protected] pip install --no-binary=h5py h5py==2.7.1
Before configuring a build for TRIQS, set
> export HDF5_ROOT=/usr/local/opt/[email protected]
Dear all,
I have a question about tail-fit.
In my case:
Without spin-orbit, tail-fit works fine.
With spin-orbit, I always receive the following message.
====================
I think that above message is not a problem with dcore,
It would be an issue of triqs v1.4.
I would like to apply the method given below,
but I'm not sure if dcore treats g_tau.
====================
Currently I am using the Legendre-filter method instead of tail-fit.
However in my case, it seems unsuitable for self-consistent calculations
especially for the Mott-insulating systems.
Sometimes self-energy(iw) converges to a non-physical form,
and even the imaginary part goes up in the positive region.
====================
If you have ever tried to fix the problem and run tail-fit,
could you give me a comment?
Best regards,
Kyohoon
Hi, I was trying to use DCore with TRIQS/cthyb impurity solver. I have DCore version=3.0.0, TRIQS=3.0, TRIQS/DFTTools=3.0, and TRIQS/cthyb=3.0.
I used a pretty simple test input, which is as follows
[model]
seedname = bethe
lattice = bethe
norb = 1
nelec = 1.0
t = 1.0
kanamori = [(4.0, 0.0, 0.0)]
nk = 100[system]
beta = 40.0[impurity_solver]
name = TRIQS/cthyb
#name = null
#n_warmup_cycles{int} = 10000
n_cycles{int} = 3000
length_cycle{int} = 50[control]
max_step = 1
However, we I run DCore, I always have the error message
"expecting triqs_cthyb::many_body_op_t in C++, but got 'triqs.operators.operators.Operator' in Python."
And the full error output is
Unexpected error:
---- There is 1 error in Python -> C++ transcription for the class triqs_cthyb::solve_parameters_t1 The parameter h_int does not have the right type : expecting triqs_cthyb::many_body_op_t in C++, but got 'triqs.operators.operators.Operator' in Python.
Unexpected error:
---- There is 1 error in Python -> C++ transcription for the class triqs_cthyb::solve_parameters_t1 The parameter h_int does not have the right type : expecting triqs_cthyb::many_body_op_t in C++, but got 'triqs.operators.operators.Operator' in Python.
Starting run with 2 MPI rank(s) at : 2021-10-05 10:30:54.347398
Traceback (most recent call last):
File "/home/haoweixu/.conda/envs/dcore/lib/python3.6/site-packages/dcore/impurity_solvers/triqs_cthyb_impl.py", line 100, in
main(args.input_file, args.output_file)
File "/home/haoweixu/.conda/envs/dcore/lib/python3.6/site-packages/dcore/impurity_solvers/triqs_cthyb_impl.py", line 74, in main
S.solve(h_int=h_int, **params)
File "/home/haoweixu/.conda/envs/dcore/lib/python3.6/site-packages/triqs_cthyb/solver.py", line 140, in solve
solve_status = SolverCore.solve(self, **params_kw)
TypeError:
---- There is 1 error in Python -> C++ transcription for the class triqs_cthyb::solve_parameters_t1 The parameter h_int does not have the right type : expecting triqs_cthyb::many_body_op_t in C++, but got 'triqs.operators.operators.Operator' in Python.
Traceback (most recent call last):
File "/home/haoweixu/.conda/envs/dcore/lib/python3.6/site-packages/dcore/impurity_solvers/triqs_cthyb_impl.py", line 100, in
main(args.input_file, args.output_file)
File "/home/haoweixu/.conda/envs/dcore/lib/python3.6/site-packages/dcore/impurity_solvers/triqs_cthyb_impl.py", line 74, in main
S.solve(h_int=h_int, **params)
File "/home/haoweixu/.conda/envs/dcore/lib/python3.6/site-packages/triqs_cthyb/solver.py", line 140, in solve
solve_status = SolverCore.solve(self, **params_kw)
TypeError:
---- There is 1 error in Python -> C++ transcription for the class triqs_cthyb::solve_parameters_t1 The parameter h_int does not have the right type : expecting triqs_cthyb::many_body_op_t in C++, but got 'triqs.operators.operators.Operator' in Python.
Looks like there are some incompabilities between TRIQS/cthyb and DCore. Could you please help solve this issue? Thank you very much!
Best wishes
おそらくまだ正式サポート外だと思うのですが、ALPSCore-TRIQS-interfaceのオプションbasis_rotation=1を使ってみたいと考えています。
interface内ではbasis_rotationを使うとcthybに渡すパラメータrot_mat_Re,rot_mat_Imを変更していますが、
ALPSCore/cthybのリポジトリを見てみると、developやmasterではこのパラメータを使っておらず、ir_basisとir_basis_randomでは使っているようです。
そこで質問なのですが、ちょっと動かしてみようと思ったときに、ir_basisとir_basis_randomのどちらを使ったらよいですか?
Hi,
I am recently doing DMFT+DFT calculation on FeSb2. FeSb2 has two equivalent Fe atoms per unit cell. Thus I use the following input parameters.
[model]
lattice = wannier90
seedname = FeSb2
nelec = 28.0
ncor = 2
norb = 5
interaction = kanamori
kanamori = [(5.0, 3.0, 1.0)]
corr_to_inequiv = 0, 0
bvec = [(1.094060, 0.0, 0.0),(0.0, 0.979605, 0.0),(0.0, 0.0, 2.025527)]
nk0 = 2
nk1 = 2
nk2 = 4
[system]
beta = 40
mu = 14.7
with_dc = True
This will raise an IndexError: list index out of range.
Traceback (most recent call last):
File "/home/zhijiefan/software/dcore/lib/python2.7/site-packages/dcore/sumkdft.py", line 283, in
Unexpected error: list index out of range
_main_mpi(args.model_hdf5_file, args.input_file, args.output_file)
File "/home/zhijiefan/software/dcore/lib/python2.7/site-packages/dcore/sumkdft.py", line 198, in _main_mpi
sk.calc_mu(params['prec_mu'])
File "/home/zhijiefan/software/triqs/lib/python2.7/site-packages/triqs_dft_tools/sumk_dft.py", line 1772, in calc_mu
verbosity=3)[0]
File "/home/zhijiefan/software/triqs/lib/python2.7/site-packages/pytriqs/utility/dichotomy.py", line 54, in dichotomy
y1 = function(x)
File "/home/zhijiefan/software/triqs/lib/python2.7/site-packages/triqs_dft_tools/sumk_dft.py", line 1765, in
mu=mu, iw_or_w=iw_or_w, broadening=broadening)
File "/home/zhijiefan/software/triqs/lib/python2.7/site-packages/triqs_dft_tools/sumk_dft.py", line 1720, in total_density
ik=ik, mu=mu, iw_or_w=iw_or_w, with_Sigma=with_Sigma, with_dc=with_dc, broadening=broadening)
File "/home/zhijiefan/software/triqs/lib/python2.7/site-packages/triqs_dft_tools/sumk_dft.py", line 496, in lattice_gf
sigma_minus_dc = self.add_dc(iw_or_w)
File "/home/zhijiefan/software/triqs/lib/python2.7/site-packages/triqs_dft_tools/sumk_dft.py", line 1603, in add_dc
dccont = numpy.dot(self.rot_mat[icrsh], numpy.dot(self.dc_imp[icrsh][
IndexError: list index out of range
The reason for this error is that self.dc_imp[icrsh] only have 1 elemets but icrsh will loop from 0,1.
If we track down this dc_imp, we can found that it calculated in set_dc_imp(self, dm_sh) function in dmft_core.py. The calculation of dc_imp only loops over inequivalent shells which is 1 in my case. Thus if n_inequiv_shells!=n_corr_shells, double counting correction will not work.
Do you have any suggested solution? If I don't use corr_to_inequiv setting the calculation will be too slow using TRIQS/cthyb solver.
Thank you
Zhijie Fan
Hello DCore Community,
I try to do SrVO3 example of DMFT calculation (https://issp-center-dev.github.io/DCore/master/tutorial/srvo3/srvo3.html) using TRIQS/cthyb solver. But unfortunatly I can`t det right numbers on the second step of this tutorial dcore srvo3.ini --np 2; but I use a less nubers of processors. In the end I get this massage:
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[58502,1],0]
Exit code: 1
As I understood DCore package sumkdft_workers cant get G and without it triqs can
t writes numbers. Can you help me with this issue?
Dear all,
I have two questions.
Could you give me some advice?
(1) When considering spin-orbit in t2g system, I create a Hamiltonian in the following order.
Is the order correct?
(2) I want to use [interaction = slater_uj]. (I have checked dcore_pre.py)
If I type below, does dcore_pre form an interaction matrix in the order mentioned in (1)?
Thank you for providing this nice tool.
Have a nice day!
Kyohoon
Dear developers of DCore,
How do I obtain the double occupancy or internal energy
in the Hubbard model using DCore ?
Is it possible ?
best,
Takahiro Misawa
Hello,
Test 11 is failing for me on the release v1.1.0 and on the latest master branch commit.
the error is:
---- There is 1 error in Python -> C++ transcription for the class solve_parameters_t
1 The parameter h_int does not have the right type : expecting many_body_op_t in C++, but got 'pytriqs.operators.operators.Operator' in Python.
I have also tried manually merging all 3 commits mentioned here: https://github.com/TRIQS/triqs/issues/329
After merging these, all triqs tests still pass, but the dcore tests keep failing.
Dear developers
I have installed Dcore and everything was fine. No mistakes or issues was in procces, But when I try to use command dcore_pre dmft_s quare.ini it gives:
triqs_dft_tools is not installed!
We can use a TRIQS-compatible library instead by setting environment variable DCORE_TRIQS_COMPAT to 1.
Traceback (most recent call last):
File "/home/users/py/mfrolov/anaconda3/envs/dmft/bin/dcore_pre", line 5, in
from dcore.dcore_pre import run
File "/home/users/py/mfrolov/anaconda3/envs/dmft/lib/python3.9/site-packages/d core/dcore_pre.py", line 24, in
from dcore._dispatcher import HDFArchive
File "/home/users/py/mfrolov/anaconda3/envs/dmft/lib/python3.9/site-packages/dcore/_dispatcher.py", line 25, in
raise RuntimeError("TRIQS is not found!")
RuntimeError: TRIQS is not found!
But TRIQS and triqs_dft_tools was instaleted. Can you tell me where does the program indicate where to look for TRIQS and triqs_dft_tools? Maybe it's just worth manually prescribing it.
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