Second tutorial on QSGW+DMFT


Running the DMFT loop


Introduction

As explained in the introduction to QSGW+DMFT, the fundamental step of DMFT is the self-consistent solution of the local Anderson impurity problem. This is connected to the electronic structure of the material (bath) through the hybridization function, the impurity level and the effective interactions UU and JJ. The sequence of operations leading to the self-consistent impurity self-energy is called DMFT loop.

The DMFT loop is composed by the following steps:

  • The lattice Green’s function is projected onto the local correlated subsystem (Gloc(iωn)G_{\mathrm{loc}}(i\omega_n)), where ωn=(2n1)π/β\omega_n=(2n-1)\pi/\beta are the fermionic Matsubara’s frequencies. This leads to the definition of the hybridization function (Δ(iωn)\Delta(i\omega_n)) and the impurity levels (EimpE_{\mathrm{imp}}).
  • These two quantities together with the effective interactions UU and JJ are passed to the Continuous Time Quantum Monte Carlo (CTQMC) solver which computes the corresponding impurity self-energy and the impurity Green’s function (Gimp(iωn)G_{\mathrm{imp}}(i\omega_n)).
  • The double-counting self-energy is subtracted from it and the result is embedded into an updated lattice Green’s function. After adjusting the chemical potential, the loop starts again from the starting point until the self-consistent relation Gimp(iωn)=Gloc(iωn)G_{\mathrm{imp}}(i\omega_n)=G_{\mathrm{loc}}(i\omega_n) is met.

From a software perspective, these operations are accomplished in a four-step procedure. Each step relies on a specific program (lmfdmft, atom_d.py, ctqmc and broad_sig.x). The operations performed by each code and the input/output handling needed to cycle the loop are indicated schematically in the figure below.

Input/Output in DMFT loop

In this tutorial, we will go through all these steps and we will indicate what quantity to monitor to judge the convergence of the DMFT loop. We will assume that you followed all the steps of the previous tutorial.

Running the loop

The DMFT loop is composed by alternated runs of lmfdmft and ctqmc, the output of each run being the input for the successive. To do that, do the following steps:

(1) Prepare and launch the lmfdmft run

First you have to copy the input files. If you are going to run the first iteration then

mkdir it1_lmfrun
cp lmfinput/*.ni it1_lmfrun                 # copy standard input files
cp siginp0/sig.inp it1_lmfrun/sig.inp       # copy vanishing sig.inp

Otherwise you are going to run iteration number X>1, then

mkdir itX_lmfrun                                    # X>1 number of the iteration
cp lmfinput/*.ni itX_lmfrun                         # copy standard input files
cp it(X-1)_qmcrun/Sig.out.brd  itX_lmfrun/sig.inp   # copy sigma from last CTQMC run

Let now U=10 eV and J=0.9 eV be the Hubbard on-site interaction and Hunds coupling respectively, and n=8 the nominal occupancy of the correlated subsystem (n=8 for Ni). Then launch lmfdmft with the command

cd it1_lmfrun
lmfdmft ni --ldadc=71.85 -job=1 -vbxc0=1 > log
cd ..

where 71.85 is the double-counting self-energy, computed according to the formula Edc=U(n1/2)J(n1)/2Edc=U(n-1/2)-J(n-1)/2.

At the end of the run, the hybridization function Δ(iωn)\Delta(i\omega_n) is stored in delta.ni (first column are Matsubara’s energies and then five d-channels with real and imaginary parts).The impurity levels EimpE_{\mathrm{imp}} are recorded in eimp1.ni. These two output files are essential to initialise the corresponding CTQMC run.

(2) Prepare and launch the ctqmc run

At the Xth iteration you can launch the following commands

mkdir itX_qmcrun                                 # the running folder
cp qmcinput/*   itX_qmcrun/                      # copy input files and relevant executables
cp itX_lmfrun/delta.ni  itX_qmcrun/Delta.inp     # copy hybridization function output from lmfdmft
cp itX_lmfrun/eimp1.ni  itX_qmcrun/Eimp.inp      # copy impurity levels from lmfdmft
cp it(X-1)_qmcrun/status* itX_qmcrun/            # If X>1. See the third tutorial for details

Now there are some manual operations to do:

  • Look for ‘????’ in the provided PARAMS. Assign the Ed variable the values reported in the forth line of Eimp.inp. Warning: be careful in erasing the ‘=’ sign before the brakets!. Then change mu accordingly as the first value of Ed with opposite sign. Finally add the correct values of U, J, beta and nf0 (equivalent of n: nominal occupation of correlated orbitals). Warning: Be careful in being consistent with the values in the ctrl.ni and the double counting used in the lmfdfmt run.

    At this point the PARAMS file should look like this

    Ntau  1000
    OffDiagonal  real
    Sig  Sig.out
    Naver  100000000
    SampleGtau  1000
    Gf  Gf.out
    Delta  Delta.inp
    cix  actqmc.cix
    Nmax  700         # Maximum perturbation order allowed
    nom  150          # Number of Matsubara frequency points sampled
    exe  ctqmc        # Name of the executable
    tsample  50       # How often to record measurements
    nomD  150         # Number of Matsubara frequency points sampled
    Ed [ -71.710134, -71.710132, -71.796795, -71.710130, -71.796792, -71.732934, -71.732932, -71.820596, -71.732930, -71.820593 ]     # Impurity levels
    M  20000000.0     # Total number of Monte Carlo steps per core
    Ncout  200000     # How often to print out info
    PChangeOrder  0.9         # Ratio between trial steps: add-remove-a-kink / move-a-kink
    CoulombF  'Ising'         # Ising Coulomb interaction
    mu   71.710134            # QMC chemical potential
    warmup  500000            # Warmup number of QMC steps
    GlobalFlip  200000        # How often to try a global flip
    OCA_G  False      # No OCA diagrams being computed - for speed
    sderiv  0.02      # Maximum derivative mismatch accepted for tail concatenation
    aom  3            # Number of frequency points used to determin the value of sigma at nom
    HB2  False        # Should we compute self-energy with the Bullas trick?
    U    10.0
    J    0.9
    nf0  8.0
    beta 50.0
    

  • Run atom_d.py using the command

    python atom_d.py J=0.9 l=2 cx=0.0 OCA_G=False qatom=0 "CoulombF='Ising'" HB2=False "Eimp=[   0.000000,   0.000002,  -0.086661,   0.000004,  -0.086658,  -0.022800,  -0.022798,  -0.110462,  -0.022796,  -0.110459]"
    

    where the argument Eimp is a copy of the third line of Eimp.inp (to be changed at each iteration accordingly to the previous lmfdmft run) and the argument J is the Hund’s coupling. All other argument should not be changed. Warning: Pay attention to quotes and double quotes!

    Running atom_d.py generates a file called actqmc.cix used by the ctqmc solver.

  • Run ctqmc using a submission script on, let’s say, 20 cores. Important parameters (that may need to be adjusted during the loop) are nom, Nmax and M. Their explanation is reported as a comment in the PARAMS file itself but further information is available in the next tutorial. For this tutorial, you can set them to nom 150, Nmax 700 and M 20000000 (as illustrated in one dropdown box above).

    At the end of the run (it will take a while… e.g. on 20 cores around 30 minutes) a series of files have been produced. Among them we are especially interested in Sig.out, histogram.dat and the status files. To learn how to use them to judge on the quality of the QMC calculation we refer to the third tutorial.

  • Now you must broad Sig.out to smooth out the noise. If you use the program brad_sig.x you will run it with following commands

    cd itX_qmcrun
    cp ../qmcinput/broad_sig.x .
    echo 'Sig.out 150 l "55  20  150" k "1 2 3 2 3"'| ./broad_sig.x > broad.log
    

    For a clearer explanation of how to use broad_sig.x, we refer to its commented header.

(3) Cycling the loop

At this point you have a new self-energy to be fed to lmfdmft. You can go back to the point (1) and repeat all the operations with a higher iteration number X.

As the required input/output handling is not being automatised yet, cycling the loop results pretty annoying. However, once you have familiarised with the procedure, you can write a script to do most of the work using this one as a basic template.

Converging to the SC-solution

The self-consistent condition holds when Gloc(iωn)G_{\mathrm{loc}}(i\omega_n) of iteration N is equal (within a certain tolerance) to Gimp(iωn)G_{\mathrm{imp}}(i\omega_n) of iteration N-1. You can add the flag --gprt when running lmfdmft to get Gloc(iωn)G_{\mathrm{loc}}(i\omega_n) printed on a file called gloc.ni. This can be compared with the file Gf.out produced by the previous CTQMC run. However in the comparison remember that the latter is not broadened, while the former is obtained by smoothened quantities.

An easier though accurate way is to look at the convergence of the chemical potential. This can be done by typing grep ‘ mu = ‘ it*_lmfrun/log.

A third method is of course to visualise the convergence of each separate channel of local quantities like Sig.out.brd or Gf.out.

In this tutorial, a reasonable convergence is achieved after around 10 iterations. How to handle the converged DMFT result is the subject of the fourth and the fifth tutorials, while in the third one we will focus on possible source of errors, technical aspects to speed up the convergence and rule of thumbs to define the input parameters.


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