diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
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diff --git a/.doctrees/nbsphinx/tutorials/SVO_os_qe/tutorial.ipynb b/.doctrees/nbsphinx/tutorials/SVO_os_qe/tutorial.ipynb
index 7d305573..6f462cb7 100644
--- a/.doctrees/nbsphinx/tutorials/SVO_os_qe/tutorial.ipynb
+++ b/.doctrees/nbsphinx/tutorials/SVO_os_qe/tutorial.ipynb
@@ -2,31 +2,36 @@
"cells": [
{
"cell_type": "markdown",
- "id": "ba7991f8",
+ "id": "e9d3bde4",
"metadata": {},
"source": [
"*Disclaimer:*\n",
"\n",
- "Heavy calculations: Current tutorial is best performed on an HPC facility.\n",
+ "Heavy calculations (~ 800 core hours): Current tutorial is best performed on an HPC facility.\n",
"\n",
"# 1. OS with QE/W90 and cthyb: SrVO3 MIT"
]
},
{
"cell_type": "markdown",
- "id": "7ac68093",
+ "id": "20ad153f",
"metadata": {},
"source": [
- "Hello, welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
+ "Hello and welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
"\n",
- "To begin your DMFT journey we will immediately start a DMFT run on Strontium Vanadate (SVO). SVO is a member of a family of material known as complex perovskite oxides.\n",
+ "To begin your DMFT journey we will immediately start a DMFT run on strontium vanadate (SVO). SVO is a member of a family of material known as complex perovskite oxides with 1 electron occupying the t2g manifold. Below, we show the band structure of the frontier (anti-bonding) t2g bands for SVO.\n",
"\n",
- "In these materials, the electrons sitting on the transition metal ions (V in this case) are fairly localized, and the fully delocalized picture of DFT is insufficient to describe their physics. DMFT accounts for the electron-electron interaction by providing a fully interacting many body correction to the DFT non-interacting problem."
+ "![svobands](./ref/bnd_structure.png \"SVO band structure\")\n",
+ "\n",
+ "In these materials, the electrons sitting on the transition metal ions (V in this case) are fairly localized, and the fully delocalized picture of DFT is insufficient to describe their physics. DMFT accounts for the electron-electron interaction by providing a fully interacting many body correction to the DFT non-interacting problem.\n",
+ "\n",
+ "If you want to generate the h5 archive `svo.h5` yourself, all the necessary files are in the `./quantum_espresso_files/` folder. We used quantum espresso in this tutorial.\n",
+ "\n"
]
},
{
"cell_type": "markdown",
- "id": "49c97aa6",
+ "id": "92a23678",
"metadata": {},
"source": [
"---\n",
@@ -45,26 +50,26 @@
},
{
"cell_type": "markdown",
- "id": "f5a438de",
+ "id": "52c8dd9c",
"metadata": {},
"source": [
"```\n",
- "it | mu | G(beta/2) per orbital | orbital occs up+down | impurity occ \n",
- "0 | 0.00612 |-0.09865 -0.09865 -0.09865 | 0.33326 0.33326 0.33326 | 0.99979\n",
- "1 | 0.00612 |-0.08200 -0.08277 -0.08239 | 0.31959 0.31995 0.32344 | 0.96298\n",
- "2 | 0.06456 |-0.06893 -0.06847 -0.06900 | 0.32333 0.31890 0.33503 | 0.97725\n",
- "3 | 0.08172 |-0.06873 -0.06922 -0.06997 | 0.33488 0.32465 0.32783 | 0.98735\n",
- "4 | 0.09147 |-0.06892 -0.06967 -0.06909 | 0.32308 0.32812 0.33074 | 0.98194\n",
- "5 | 0.10094 |-0.06916 -0.06912 -0.06902 | 0.32598 0.33605 0.32722 | 0.98925\n",
- "6 | 0.10848 |-0.06926 -0.06942 -0.06928 | 0.33359 0.32518 0.33127 | 0.99004\n",
- "7 | 0.11442 |-0.06931 -0.06961 -0.06954 | 0.32622 0.32944 0.32926 | 0.98492\n",
- "8 | 0.12258 |-0.06935 -0.06951 -0.06986 | 0.34122 0.33316 0.33515 | 1.00952\n",
+ " it | mu | G(beta/2) per orbital | orbital occs up+down |impurity occ\n",
+ " 0 | 12.29775 | -0.10489 -0.10489 -0.10489 | 0.33366 0.33366 0.33366 | 1.00097\n",
+ " 1 | 12.29775 | -0.09467 -0.09488 -0.09529 | 0.36155 0.35073 0.36169 | 1.07397\n",
+ " 2 | 12.31989 | -0.08451 -0.08363 -0.08463 | 0.33581 0.34048 0.34488 | 1.02117\n",
+ " 3 | 12.29775 | -0.08282 -0.08296 -0.08254 | 0.32738 0.34572 0.34479 | 1.01789\n",
+ " 4 | 12.28973 | -0.08617 -0.08595 -0.08620 | 0.33546 0.33757 0.33192 | 1.00494\n",
+ " 5 | 12.28825 | -0.08410 -0.08458 -0.08510 | 0.33582 0.33402 0.33759 | 1.00743\n",
+ " 6 | 12.28486 | -0.08474 -0.08549 -0.08618 | 0.32276 0.33028 0.32760 | 0.98063\n",
+ " 7 | 12.29097 | -0.08172 -0.08220 -0.08118 | 0.32072 0.33046 0.33529 | 0.98647\n",
+ " 8 | 12.29497 | -0.08318 -0.08254 -0.08332 | 0.34075 0.32957 0.33089 | 1.00120\n",
"```"
]
},
{
"cell_type": "markdown",
- "id": "4854d140",
+ "id": "93ebb13b",
"metadata": {},
"source": [
"The meaning of the column names is the following:\n",
@@ -79,36 +84,36 @@
},
{
"cell_type": "markdown",
- "id": "46de4580",
+ "id": "cfcd9e65",
"metadata": {},
"source": [
"## 2. Looking at the Metal-Insulator Transition\n",
"\n",
- "Strontium Vanadate (SVO) has 1 electron per d-orbital manifold. In the following steps we will try to drive the system towards a Mott-insulating state. \n",
+ "In the following steps we will try to drive the system towards a Mott-insulating state. \n",
"\n",
"Inspect the script `run_MIT_coarse.sh`, we iterate the same type of calculation that was performed in the last step for a series of value of U {2-10} and J {0.0-1.0}. \n",
"\n",
- "Run the script, sit back and have a long coffee break, this is going to take a while (about 10 hours on 30 cores).\n",
+ "Run the script, sit back and have a long coffee break, this is going to take a while (about 6 hours on 30 cores).\n",
"\n",
"Once the run is finished run \n",
"\n",
"`python3 ./collect_results_coarse.py`\n",
"\n",
- "The script will produce a heatmap image of the value of G(beta/2) for each pair of U and J. The white area corresponds to an insulating state.\n",
+ "The script will produce a heatmap image of the value of G(beta/2) for each pair of U and J. The darker area corresponds to an insulating state.\n",
"\n",
- "![coarsegrid](./ref/MIT_transition.jpg \"Coarser grid\")\n",
+ "![coarsegrid](./ref/MIT_coarse.jpg \"Coarser grid\")\n",
"\n",
"Do you notice anything strange? (hint: look at the bottom right corner and check the output file `observables_imp0.dat` for U = 2 J=1.0. )\n",
"\n",
- "We have seen that for 1 electron per system U and J are competing against each other: larger J favor the metallic state. The coulomb integral U wants to repel neighbouring electrons while J would like to bring electrons together on one site,. When the latter component dominates the resulting phase is known as a charge disproportionated state which is also insulating. What is happening in the bottom right corner is that the J favors here charge disproportionation but the unit cell has a single site, therefore the system has trouble converging and oscillate between a high occupation and a low occupation state."
+ "We have seen that for 1 electron per system U and J are competing against each other: larger J favor the metallic state. The coulomb integral U wants to repel neighbouring electrons while J would like to bring electrons together on one site,. When the latter component dominates the resulting phase is known as a charge disproportionated state which is also insulating. What is happening in the bottom right corner is that the J favors here charge disproportionation but the unit cell has a single site, therefore the system has trouble converging and oscillates between a high occupation and a low occupation state."
]
},
{
"cell_type": "markdown",
- "id": "2de58391",
+ "id": "d26e65ed",
"metadata": {},
"source": [
- "## 3. Refinining the diagram\n",
+ "## 3. Refining the diagram\n",
"\n",
"In order to get better resolution in terms of the diagram you can run the script `run_MIT_fine.sh` and plot the result with \n",
"\n",
@@ -116,28 +121,28 @@
"\n",
"The result is also visible here:\n",
"\n",
- "![finegrid](./ref/MIT_transition_fine.jpg \"Finer grid\")\n",
+ "![finegrid](./ref/MIT_fine.jpg \"Finer grid\")\n",
"\n"
]
},
{
"cell_type": "markdown",
- "id": "4535ba02",
+ "id": "a195cb3c",
"metadata": {},
"source": [
"## 4. Plotting the spectral function\n",
"\n",
"The spectral function in DMFT represents the local density of states of the impurity site.\n",
- "In order to plot it we need to use one of the scripts that implements the maximum entropy method ( [Maxent](https://triqs.github.io/maxent/latest/) ), while in the folder run (sub `/path_to_solid_dmft/` with where you have installed solid_dmft) :\n",
+ "In order to plot it we need to use one of the scripts that implements the maximum entropy method ( [Maxent](https://triqs.github.io/maxent/latest/) ), while in the folder run (be aware that you need to substitute `/path_to_solid_dmft/` with the path where you have installed solid_dmft) :\n",
"\n",
- "`python3 /path_to_solid_dmft/maxent_scripts/maxent_gf_imp.py ./J0.0/U5/out/SCO.h5`\n",
+ "`mpirun -n 30 python3 /path_to_solid_dmft/python/solid_dmft/postprocessing/maxent_gf_imp.py ./J0.0/U4/out/svo.h5`\n",
"\n",
"and plot the result by running in the docker container:\n",
"\n",
"`python3 read_spectral_function.py`\n",
"\n",
"\n",
- "![Afunc](./ref/A_func_J=0.0_U=4.25.jpg \"Afunc\")\n",
+ "![Afunc](./ref/A_func_J=0.0_U=4.jpg \"Afunc\")\n",
"\n",
"\n",
"Take care to edit the values of J and U in the python file. What is happing to the spectral function (density of states) as one cranks U up?\n",
@@ -146,18 +151,18 @@
},
{
"cell_type": "markdown",
- "id": "261eb2de",
+ "id": "816a47e8",
"metadata": {},
"source": [
"## 5 Visualizing the MIT\n",
"\n",
"We will now plot the spectral function at different U values for J = 0.0 eV:\n",
"\n",
- "Run the script:\n",
+ "Run the script `run_maxent_scan.sh`.\n",
"\n",
- "```\n",
- "python3 read_spectral_function_transition.py\n",
- "```\n",
+ "Then collect the data:\n",
+ "\n",
+ "`python3 read_spectral_function_transition.py`\n",
"\n",
"![MIT](./ref/A_func_transition.jpg \"MIT\")\n",
"\n",
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index 265cb574..02a39337 100644
--- a/ChangeLog.html
+++ b/ChangeLog.html
@@ -179,7 +179,7 @@
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+++ b/_modules/csc_flow.html
@@ -178,7 +178,7 @@
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index 597741cc..9e3f0718 100644
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+++ b/_modules/dft_managers/mpi_helpers.html
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index a63a404d..29355a99 100644
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index aeac1dbe..598f1442 100644
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@@ -178,7 +178,7 @@
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diff --git a/_modules/dmft_cycle.html b/_modules/dmft_cycle.html
index 6aa1f1e2..9163b84f 100644
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+++ b/_modules/dmft_cycle.html
@@ -178,7 +178,7 @@
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index aab0e9f5..f55708e1 100644
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+++ b/_modules/dmft_tools/afm_mapping.html
@@ -178,7 +178,7 @@
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index ef0ccd5a..c30936e9 100644
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index a016f907..c39717ed 100644
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@@ -178,7 +178,7 @@
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index 310d5586..e1d89e12 100644
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@@ -178,7 +178,7 @@
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@@ -178,7 +178,7 @@
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index dd3356bd..30391419 100644
--- a/_modules/dmft_tools/solver.html
+++ b/_modules/dmft_tools/solver.html
@@ -178,7 +178,7 @@
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+++ b/_modules/index.html
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@@ -178,7 +178,7 @@
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+++ b/_ref/dmft_cycle.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.afm_mapping.html b/_ref/dmft_tools.afm_mapping.html
index 97f59417..08337695 100644
--- a/_ref/dmft_tools.afm_mapping.html
+++ b/_ref/dmft_tools.afm_mapping.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.convergence.html b/_ref/dmft_tools.convergence.html
index f8794203..a29f5734 100644
--- a/_ref/dmft_tools.convergence.html
+++ b/_ref/dmft_tools.convergence.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.formatter.html b/_ref/dmft_tools.formatter.html
index a3cafdb1..22d7570f 100644
--- a/_ref/dmft_tools.formatter.html
+++ b/_ref/dmft_tools.formatter.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.greens_functions_mixer.html b/_ref/dmft_tools.greens_functions_mixer.html
index e8983a2e..fe35198e 100644
--- a/_ref/dmft_tools.greens_functions_mixer.html
+++ b/_ref/dmft_tools.greens_functions_mixer.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.html b/_ref/dmft_tools.html
index d16103b2..303060aa 100644
--- a/_ref/dmft_tools.html
+++ b/_ref/dmft_tools.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.initial_self_energies.html b/_ref/dmft_tools.initial_self_energies.html
index 047aa672..052ccace 100644
--- a/_ref/dmft_tools.initial_self_energies.html
+++ b/_ref/dmft_tools.initial_self_energies.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.interaction_hamiltonian.html b/_ref/dmft_tools.interaction_hamiltonian.html
index f0107cd3..796c51b6 100644
--- a/_ref/dmft_tools.interaction_hamiltonian.html
+++ b/_ref/dmft_tools.interaction_hamiltonian.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.legendre_filter.html b/_ref/dmft_tools.legendre_filter.html
index 3fdf7fb7..9c819714 100644
--- a/_ref/dmft_tools.legendre_filter.html
+++ b/_ref/dmft_tools.legendre_filter.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.manipulate_chemical_potential.html b/_ref/dmft_tools.manipulate_chemical_potential.html
index 33b83fa0..214e2066 100644
--- a/_ref/dmft_tools.manipulate_chemical_potential.html
+++ b/_ref/dmft_tools.manipulate_chemical_potential.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.observables.html b/_ref/dmft_tools.observables.html
index 1393a834..d7a9a9b8 100644
--- a/_ref/dmft_tools.observables.html
+++ b/_ref/dmft_tools.observables.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.results_to_archive.html b/_ref/dmft_tools.results_to_archive.html
index c948b159..47633454 100644
--- a/_ref/dmft_tools.results_to_archive.html
+++ b/_ref/dmft_tools.results_to_archive.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.solver.SolverStructure.__init__.html b/_ref/dmft_tools.solver.SolverStructure.__init__.html
index 473e1f5f..d840ed06 100644
--- a/_ref/dmft_tools.solver.SolverStructure.__init__.html
+++ b/_ref/dmft_tools.solver.SolverStructure.__init__.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.solver.SolverStructure.html b/_ref/dmft_tools.solver.SolverStructure.html
index f838b711..dbf5bff9 100644
--- a/_ref/dmft_tools.solver.SolverStructure.html
+++ b/_ref/dmft_tools.solver.SolverStructure.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.solver.SolverStructure.solve.html b/_ref/dmft_tools.solver.SolverStructure.solve.html
index a1bada32..9d874c83 100644
--- a/_ref/dmft_tools.solver.SolverStructure.solve.html
+++ b/_ref/dmft_tools.solver.SolverStructure.solve.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/dmft_tools.solver.html b/_ref/dmft_tools.solver.html
index e150f747..ce657bdd 100644
--- a/_ref/dmft_tools.solver.html
+++ b/_ref/dmft_tools.solver.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.eval_U_cRPA_RESPACK.html b/_ref/postprocessing.eval_U_cRPA_RESPACK.html
index f38f7a41..7b3d4d80 100644
--- a/_ref/postprocessing.eval_U_cRPA_RESPACK.html
+++ b/_ref/postprocessing.eval_U_cRPA_RESPACK.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.__init__.html b/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.__init__.html
index 90be1184..f6b529b6 100644
--- a/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.__init__.html
+++ b/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.__init__.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.html b/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.html
index 7be7b11f..6e23c571 100644
--- a/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.html
+++ b/_ref/postprocessing.eval_U_cRPA_RESPACK.respack_data.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.eval_U_cRPA_Vasp.html b/_ref/postprocessing.eval_U_cRPA_Vasp.html
index c000b242..87e3b909 100644
--- a/_ref/postprocessing.eval_U_cRPA_Vasp.html
+++ b/_ref/postprocessing.eval_U_cRPA_Vasp.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.html b/_ref/postprocessing.html
index 64e8b30c..a1c3a422 100644
--- a/_ref/postprocessing.html
+++ b/_ref/postprocessing.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.maxent_gf_imp.html b/_ref/postprocessing.maxent_gf_imp.html
index 23e86fc8..a6c482bb 100644
--- a/_ref/postprocessing.maxent_gf_imp.html
+++ b/_ref/postprocessing.maxent_gf_imp.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.maxent_gf_latt.html b/_ref/postprocessing.maxent_gf_latt.html
index 0981253a..7a8406f9 100644
--- a/_ref/postprocessing.maxent_gf_latt.html
+++ b/_ref/postprocessing.maxent_gf_latt.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.maxent_sigma.html b/_ref/postprocessing.maxent_sigma.html
index 40a9271e..f25f012d 100644
--- a/_ref/postprocessing.maxent_sigma.html
+++ b/_ref/postprocessing.maxent_sigma.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/postprocessing.plot_correlated_bands.html b/_ref/postprocessing.plot_correlated_bands.html
index f5eed04f..c38b8598 100644
--- a/_ref/postprocessing.plot_correlated_bands.html
+++ b/_ref/postprocessing.plot_correlated_bands.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/read_config.html b/_ref/read_config.html
index e04c9822..807a83cd 100644
--- a/_ref/read_config.html
+++ b/_ref/read_config.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/util.html b/_ref/util.html
index a225d106..d51e12ff 100644
--- a/_ref/util.html
+++ b/_ref/util.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/util.symmetrize_gamma_file.html b/_ref/util.symmetrize_gamma_file.html
index 9531c50e..f3240deb 100644
--- a/_ref/util.symmetrize_gamma_file.html
+++ b/_ref/util.symmetrize_gamma_file.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/util.update_dmft_config.html b/_ref/util.update_dmft_config.html
index e235e59b..cbfe3d2d 100644
--- a/_ref/util.update_dmft_config.html
+++ b/_ref/util.update_dmft_config.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/util.update_results_h5.html b/_ref/util.update_results_h5.html
index e0602d97..e203f053 100644
--- a/_ref/util.update_results_h5.html
+++ b/_ref/util.update_results_h5.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_ref/util.write_kslice_to_h5.html b/_ref/util.write_kslice_to_h5.html
index 1f1eef5d..0c43e6ba 100644
--- a/_ref/util.write_kslice_to_h5.html
+++ b/_ref/util.write_kslice_to_h5.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/_sources/tutorials/SVO_os_qe/tutorial.ipynb.txt b/_sources/tutorials/SVO_os_qe/tutorial.ipynb.txt
index 09b95f61..4303d27b 100644
--- a/_sources/tutorials/SVO_os_qe/tutorial.ipynb.txt
+++ b/_sources/tutorials/SVO_os_qe/tutorial.ipynb.txt
@@ -6,7 +6,7 @@
"source": [
"*Disclaimer:*\n",
"\n",
- "Heavy calculations: Current tutorial is best performed on an HPC facility.\n",
+ "Heavy calculations (~ 800 core hours): Current tutorial is best performed on an HPC facility.\n",
"\n",
"# 1. OS with QE/W90 and cthyb: SrVO3 MIT"
]
@@ -15,11 +15,16 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "Hello, welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
+ "Hello and welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
"\n",
- "To begin your DMFT journey we will immediately start a DMFT run on Strontium Vanadate (SVO). SVO is a member of a family of material known as complex perovskite oxides.\n",
+ "To begin your DMFT journey we will immediately start a DMFT run on strontium vanadate (SVO). SVO is a member of a family of material known as complex perovskite oxides with 1 electron occupying the t2g manifold. Below, we show the band structure of the frontier (anti-bonding) t2g bands for SVO.\n",
"\n",
- "In these materials, the electrons sitting on the transition metal ions (V in this case) are fairly localized, and the fully delocalized picture of DFT is insufficient to describe their physics. DMFT accounts for the electron-electron interaction by providing a fully interacting many body correction to the DFT non-interacting problem."
+ "![svobands](./ref/bnd_structure.png \"SVO band structure\")\n",
+ "\n",
+ "In these materials, the electrons sitting on the transition metal ions (V in this case) are fairly localized, and the fully delocalized picture of DFT is insufficient to describe their physics. DMFT accounts for the electron-electron interaction by providing a fully interacting many body correction to the DFT non-interacting problem.\n",
+ "\n",
+ "If you want to generate the h5 archive `svo.h5` yourself, all the necessary files are in the `./quantum_espresso_files/` folder. We used quantum espresso in this tutorial.\n",
+ "\n"
]
},
{
@@ -45,16 +50,16 @@
"metadata": {},
"source": [
"```\n",
- "it | mu | G(beta/2) per orbital | orbital occs up+down | impurity occ \n",
- "0 | 0.00612 |-0.09865 -0.09865 -0.09865 | 0.33326 0.33326 0.33326 | 0.99979\n",
- "1 | 0.00612 |-0.08200 -0.08277 -0.08239 | 0.31959 0.31995 0.32344 | 0.96298\n",
- "2 | 0.06456 |-0.06893 -0.06847 -0.06900 | 0.32333 0.31890 0.33503 | 0.97725\n",
- "3 | 0.08172 |-0.06873 -0.06922 -0.06997 | 0.33488 0.32465 0.32783 | 0.98735\n",
- "4 | 0.09147 |-0.06892 -0.06967 -0.06909 | 0.32308 0.32812 0.33074 | 0.98194\n",
- "5 | 0.10094 |-0.06916 -0.06912 -0.06902 | 0.32598 0.33605 0.32722 | 0.98925\n",
- "6 | 0.10848 |-0.06926 -0.06942 -0.06928 | 0.33359 0.32518 0.33127 | 0.99004\n",
- "7 | 0.11442 |-0.06931 -0.06961 -0.06954 | 0.32622 0.32944 0.32926 | 0.98492\n",
- "8 | 0.12258 |-0.06935 -0.06951 -0.06986 | 0.34122 0.33316 0.33515 | 1.00952\n",
+ " it | mu | G(beta/2) per orbital | orbital occs up+down |impurity occ\n",
+ " 0 | 12.29775 | -0.10489 -0.10489 -0.10489 | 0.33366 0.33366 0.33366 | 1.00097\n",
+ " 1 | 12.29775 | -0.09467 -0.09488 -0.09529 | 0.36155 0.35073 0.36169 | 1.07397\n",
+ " 2 | 12.31989 | -0.08451 -0.08363 -0.08463 | 0.33581 0.34048 0.34488 | 1.02117\n",
+ " 3 | 12.29775 | -0.08282 -0.08296 -0.08254 | 0.32738 0.34572 0.34479 | 1.01789\n",
+ " 4 | 12.28973 | -0.08617 -0.08595 -0.08620 | 0.33546 0.33757 0.33192 | 1.00494\n",
+ " 5 | 12.28825 | -0.08410 -0.08458 -0.08510 | 0.33582 0.33402 0.33759 | 1.00743\n",
+ " 6 | 12.28486 | -0.08474 -0.08549 -0.08618 | 0.32276 0.33028 0.32760 | 0.98063\n",
+ " 7 | 12.29097 | -0.08172 -0.08220 -0.08118 | 0.32072 0.33046 0.33529 | 0.98647\n",
+ " 8 | 12.29497 | -0.08318 -0.08254 -0.08332 | 0.34075 0.32957 0.33089 | 1.00120\n",
"```"
]
},
@@ -78,32 +83,30 @@
"source": [
"## 2. Looking at the Metal-Insulator Transition\n",
"\n",
- "Strontium Vanadate (SVO) has 1 electron per d-orbital manifold. In the following steps we will try to drive the system towards a Mott-insulating state. \n",
+ "In the following steps we will try to drive the system towards a Mott-insulating state. \n",
"\n",
"Inspect the script `run_MIT_coarse.sh`, we iterate the same type of calculation that was performed in the last step for a series of value of U {2-10} and J {0.0-1.0}. \n",
"\n",
- "Run the script, sit back and have a long coffee break, this is going to take a while (about 10 hours on 30 cores).\n",
+ "Run the script, sit back and have a long coffee break, this is going to take a while (about 6 hours on 30 cores).\n",
"\n",
"Once the run is finished run \n",
"\n",
"`python3 ./collect_results_coarse.py`\n",
"\n",
- "The script will produce a heatmap image of the value of G(beta/2) for each pair of U and J. The white area corresponds to an insulating state.\n",
+ "The script will produce a heatmap image of the value of G(beta/2) for each pair of U and J. The darker area corresponds to an insulating state.\n",
"\n",
-
- "![coarsegrid](./ref/MIT_transition.jpg \"Coarser grid\")\n",
-
+ "![coarsegrid](./ref/MIT_coarse.jpg \"Coarser grid\")\n",
"\n",
"Do you notice anything strange? (hint: look at the bottom right corner and check the output file `observables_imp0.dat` for U = 2 J=1.0. )\n",
"\n",
- "We have seen that for 1 electron per system U and J are competing against each other: larger J favor the metallic state. The coulomb integral U wants to repel neighbouring electrons while J would like to bring electrons together on one site,. When the latter component dominates the resulting phase is known as a charge disproportionated state which is also insulating. What is happening in the bottom right corner is that the J favors here charge disproportionation but the unit cell has a single site, therefore the system has trouble converging and oscillate between a high occupation and a low occupation state."
+ "We have seen that for 1 electron per system U and J are competing against each other: larger J favor the metallic state. The coulomb integral U wants to repel neighbouring electrons while J would like to bring electrons together on one site,. When the latter component dominates the resulting phase is known as a charge disproportionated state which is also insulating. What is happening in the bottom right corner is that the J favors here charge disproportionation but the unit cell has a single site, therefore the system has trouble converging and oscillates between a high occupation and a low occupation state."
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
- "## 3. Refinining the diagram\n",
+ "## 3. Refining the diagram\n",
"\n",
"In order to get better resolution in terms of the diagram you can run the script `run_MIT_fine.sh` and plot the result with \n",
"\n",
@@ -111,9 +114,7 @@
"\n",
"The result is also visible here:\n",
"\n",
-
- "![finegrid](./ref/MIT_transition_fine.jpg \"Finer grid\")\n",
-
+ "![finegrid](./ref/MIT_fine.jpg \"Finer grid\")\n",
"\n"
]
},
@@ -124,18 +125,16 @@
"## 4. Plotting the spectral function\n",
"\n",
"The spectral function in DMFT represents the local density of states of the impurity site.\n",
- "In order to plot it we need to use one of the scripts that implements the maximum entropy method ( [Maxent](https://triqs.github.io/maxent/latest/) ), while in the folder run (sub `/path_to_solid_dmft/` with where you have installed solid_dmft) :\n",
+ "In order to plot it we need to use one of the scripts that implements the maximum entropy method ( [Maxent](https://triqs.github.io/maxent/latest/) ), while in the folder run (be aware that you need to substitute `/path_to_solid_dmft/` with the path where you have installed solid_dmft) :\n",
"\n",
- "`python3 /path_to_solid_dmft/maxent_scripts/maxent_gf_imp.py ./J0.0/U5/out/SCO.h5`\n",
+ "`mpirun -n 30 python3 /path_to_solid_dmft/python/solid_dmft/postprocessing/maxent_gf_imp.py ./J0.0/U4/out/svo.h5`\n",
"\n",
"and plot the result by running in the docker container:\n",
"\n",
"`python3 read_spectral_function.py`\n",
"\n",
"\n",
-
- "![Afunc](./ref/A_func_J=0.0_U=4.25.jpg \"Afunc\")\n",
-
+ "![Afunc](./ref/A_func_J=0.0_U=4.jpg \"Afunc\")\n",
"\n",
"\n",
"Take care to edit the values of J and U in the python file. What is happing to the spectral function (density of states) as one cranks U up?\n",
@@ -150,15 +149,13 @@
"\n",
"We will now plot the spectral function at different U values for J = 0.0 eV:\n",
"\n",
- "Run the script:\n",
+ "Run the script `run_maxent_scan.sh`.\n",
"\n",
- "```\n",
- "python3 read_spectral_function_transition.py\n",
- "```\n",
+ "Then collect the data:\n",
+ "\n",
+ "`python3 read_spectral_function_transition.py`\n",
"\n",
-
"![MIT](./ref/A_func_transition.jpg \"MIT\")\n",
-
"\n",
"\n"
]
diff --git a/cRPA_VASP/README.html b/cRPA_VASP/README.html
index 0ad4e94d..f049f799 100644
--- a/cRPA_VASP/README.html
+++ b/cRPA_VASP/README.html
@@ -182,7 +182,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/documentation.html b/documentation.html
index a4f63dcc..d7915a18 100644
--- a/documentation.html
+++ b/documentation.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/genindex.html b/genindex.html
index e8d718fe..90584882 100644
--- a/genindex.html
+++ b/genindex.html
@@ -178,7 +178,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/index.html b/index.html
index e1e21549..d05d0e06 100644
--- a/index.html
+++ b/index.html
@@ -179,7 +179,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/input_output/DMFT_input/advanced.html b/input_output/DMFT_input/advanced.html
index df265a84..db27776b 100644
--- a/input_output/DMFT_input/advanced.html
+++ b/input_output/DMFT_input/advanced.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/input_output/DMFT_input/dft.html b/input_output/DMFT_input/dft.html
index c3bae89f..d240a8ca 100644
--- a/input_output/DMFT_input/dft.html
+++ b/input_output/DMFT_input/dft.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/input_output/DMFT_input/general.html b/input_output/DMFT_input/general.html
index bbc337fc..d2d483e6 100644
--- a/input_output/DMFT_input/general.html
+++ b/input_output/DMFT_input/general.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/input_output/DMFT_input/input.html b/input_output/DMFT_input/input.html
index fd53fa1c..83083765 100644
--- a/input_output/DMFT_input/input.html
+++ b/input_output/DMFT_input/input.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/input_output/DMFT_input/solver.html b/input_output/DMFT_input/solver.html
index 3a9ef775..39e275e5 100644
--- a/input_output/DMFT_input/solver.html
+++ b/input_output/DMFT_input/solver.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/input_output/DMFT_output/iterations.html b/input_output/DMFT_output/iterations.html
index 9e45a1e1..c4bc7f12 100644
--- a/input_output/DMFT_output/iterations.html
+++ b/input_output/DMFT_output/iterations.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/input_output/DMFT_output/observables.html b/input_output/DMFT_output/observables.html
index 5cb712ba..2282dacb 100644
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+++ b/input_output/DMFT_output/observables.html
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\ No newline at end of file
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Looking at the Metal-Insulator Transition": [[59, "2.-Looking-at-the-Metal-Insulator-Transition"]], "3. Refining the diagram": [[59, "3.-Refining-the-diagram"]], "4. Plotting the spectral function": [[59, "4.-Plotting-the-spectral-function"]], "5 Visualizing the MIT": [[59, "5-Visualizing-the-MIT"]], "5. Plotting the spectral function": [[60, "5.-Plotting-the-spectral-function"]], "1. Configuration": [[60, "1.-Configuration"]], "Basic options": [[60, "Basic-options"]], "Wannier90": [[60, "Wannier90"]], "BZ configuration": [[60, "BZ-configuration"]], "Optional: ASE Brillouin Zone": [[60, "Optional:-ASE-Brillouin-Zone"]], "Self-energy": [[60, "Self-energy"]], "Plotting options": [[60, "Plotting-options"]], "2. Run and Plotting": [[60, "2.-Run-and-Plotting"]]}, "indexentries": {"csc_flow": [[1, "module-csc_flow"]], "csc_flow_control() (in module csc_flow)": [[1, "csc_flow.csc_flow_control"]], "module": [[1, "module-csc_flow"], [2, "module-dft_managers"], [3, "module-dft_managers.mpi_helpers"], [4, "module-dft_managers.qe_manager"], [5, "module-dft_managers.vasp_manager"], [6, "module-dmft_cycle"], [7, "module-dmft_tools"], [8, "module-dmft_tools.afm_mapping"], [9, "module-dmft_tools.convergence"], [10, "module-dmft_tools.formatter"], [11, "module-dmft_tools.greens_functions_mixer"], [12, "module-dmft_tools.initial_self_energies"], [13, "module-dmft_tools.interaction_hamiltonian"], [14, "module-dmft_tools.legendre_filter"], [15, "module-dmft_tools.manipulate_chemical_potential"], [16, "module-dmft_tools.observables"], [17, "module-dmft_tools.results_to_archive"], [18, "module-dmft_tools.solver"], [22, "module-postprocessing"], [23, "module-postprocessing.eval_U_cRPA_RESPACK"], [26, "module-postprocessing.eval_U_cRPA_Vasp"], [27, "module-postprocessing.maxent_gf_imp"], [28, "module-postprocessing.maxent_gf_latt"], [29, "module-postprocessing.maxent_sigma"], [30, "module-postprocessing.plot_correlated_bands"], [31, "module-read_config"], [32, "module-util"], [33, "module-util.symmetrize_gamma_file"], [34, "module-util.update_dmft_config"], [35, "module-util.update_results_h5"], [36, "module-util.write_kslice_to_h5"], [39, "module-solid_dmft"]], "dft_managers": [[2, "module-dft_managers"]], "create_hostfile() (in module dft_managers.mpi_helpers)": [[3, "dft_managers.mpi_helpers.create_hostfile"]], "dft_managers.mpi_helpers": [[3, "module-dft_managers.mpi_helpers"]], "find_path_to_mpi_command() (in module dft_managers.mpi_helpers)": [[3, "dft_managers.mpi_helpers.find_path_to_mpi_command"]], "get_mpi_arguments() (in module dft_managers.mpi_helpers)": [[3, "dft_managers.mpi_helpers.get_mpi_arguments"]], "poll_barrier() (in module dft_managers.mpi_helpers)": [[3, "dft_managers.mpi_helpers.poll_barrier"]], "dft_managers.qe_manager": [[4, "module-dft_managers.qe_manager"]], "read_dft_energy() (in module dft_managers.qe_manager)": [[4, "dft_managers.qe_manager.read_dft_energy"]], "run() (in module dft_managers.qe_manager)": [[4, "dft_managers.qe_manager.run"]], "dft_managers.vasp_manager": [[5, "module-dft_managers.vasp_manager"]], "kill() (in module dft_managers.vasp_manager)": [[5, "dft_managers.vasp_manager.kill"]], "read_dft_energy() (in module dft_managers.vasp_manager)": [[5, "dft_managers.vasp_manager.read_dft_energy"]], "read_irred_kpoints() (in module dft_managers.vasp_manager)": [[5, "dft_managers.vasp_manager.read_irred_kpoints"]], "remove_legacy_projections_suppressed() (in module dft_managers.vasp_manager)": [[5, "dft_managers.vasp_manager.remove_legacy_projections_suppressed"]], "run_charge_update() (in module dft_managers.vasp_manager)": [[5, "dft_managers.vasp_manager.run_charge_update"]], "run_initial_scf() (in module dft_managers.vasp_manager)": [[5, "dft_managers.vasp_manager.run_initial_scf"]], "dmft_cycle": [[6, "module-dmft_cycle"]], "dmft_cycle() (in module dmft_cycle)": [[6, "dmft_cycle.dmft_cycle"]], "dmft_tools": [[7, "module-dmft_tools"]], "determine() (in module dmft_tools.afm_mapping)": [[8, "dmft_tools.afm_mapping.determine"]], "dmft_tools.afm_mapping": [[8, "module-dmft_tools.afm_mapping"]], "calc_convergence_quantities() (in module dmft_tools.convergence)": [[9, "dmft_tools.convergence.calc_convergence_quantities"]], "check_convergence() (in module dmft_tools.convergence)": [[9, "dmft_tools.convergence.check_convergence"]], "dmft_tools.convergence": [[9, "module-dmft_tools.convergence"]], "max_g_diff() (in module dmft_tools.convergence)": [[9, "dmft_tools.convergence.max_G_diff"]], "prep_conv_file() (in module dmft_tools.convergence)": [[9, "dmft_tools.convergence.prep_conv_file"]], "prep_conv_obs() (in module dmft_tools.convergence)": [[9, "dmft_tools.convergence.prep_conv_obs"]], "write_conv() (in module dmft_tools.convergence)": [[9, "dmft_tools.convergence.write_conv"]], "dmft_tools.formatter": [[10, "module-dmft_tools.formatter"]], "print_block_sym() (in module dmft_tools.formatter)": [[10, "dmft_tools.formatter.print_block_sym"]], "print_rotation_matrix() (in module dmft_tools.formatter)": [[10, "dmft_tools.formatter.print_rotation_matrix"]], "dmft_tools.greens_functions_mixer": [[11, "module-dmft_tools.greens_functions_mixer"]], "calculate_double_counting() (in module dmft_tools.initial_self_energies)": [[12, "dmft_tools.initial_self_energies.calculate_double_counting"]], "determine_dc_and_initial_sigma() (in module dmft_tools.initial_self_energies)": [[12, "dmft_tools.initial_self_energies.determine_dc_and_initial_sigma"]], "dmft_tools.initial_self_energies": [[12, "module-dmft_tools.initial_self_energies"]], "construct() (in module dmft_tools.interaction_hamiltonian)": [[13, "dmft_tools.interaction_hamiltonian.construct"]], "dmft_tools.interaction_hamiltonian": [[13, "module-dmft_tools.interaction_hamiltonian"]], "apply() (in module dmft_tools.legendre_filter)": [[14, "dmft_tools.legendre_filter.apply"]], "dmft_tools.legendre_filter": [[14, "module-dmft_tools.legendre_filter"]], "dmft_tools.manipulate_chemical_potential": [[15, "module-dmft_tools.manipulate_chemical_potential"]], "set_initial_mu() (in module dmft_tools.manipulate_chemical_potential)": [[15, "dmft_tools.manipulate_chemical_potential.set_initial_mu"]], "update_mu() (in module dmft_tools.manipulate_chemical_potential)": [[15, "dmft_tools.manipulate_chemical_potential.update_mu"]], "add_dft_values_as_zeroth_iteration() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.add_dft_values_as_zeroth_iteration"]], "add_dmft_observables() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.add_dmft_observables"]], "calc_z() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.calc_Z"]], "calc_bandcorr_man() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.calc_bandcorr_man"]], "calc_dft_kin_en() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.calc_dft_kin_en"]], "dmft_tools.observables": [[16, "module-dmft_tools.observables"]], "prep_observables() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.prep_observables"]], "write_header_to_file() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.write_header_to_file"]], "write_obs() (in module dmft_tools.observables)": [[16, "dmft_tools.observables.write_obs"]], "dmft_tools.results_to_archive": [[17, "module-dmft_tools.results_to_archive"]], "write() (in module dmft_tools.results_to_archive)": [[17, "dmft_tools.results_to_archive.write"]], "solverstructure (class in dmft_tools.solver)": [[18, "dmft_tools.solver.SolverStructure"]], "dmft_tools.solver": [[18, "module-dmft_tools.solver"]], "get_n_orbitals() (in module dmft_tools.solver)": [[18, "dmft_tools.solver.get_n_orbitals"]], "solve() (dmft_tools.solver.solverstructure method)": [[18, "dmft_tools.solver.SolverStructure.solve"], [21, "dmft_tools.solver.SolverStructure.solve"]], "__init__() (dmft_tools.solver.solverstructure method)": [[20, "dmft_tools.solver.SolverStructure.__init__"]], "postprocessing": [[22, "module-postprocessing"]], "construct_uijkl() (in module postprocessing.eval_u_crpa_respack)": [[23, "postprocessing.eval_U_cRPA_RESPACK.construct_Uijkl"]], "fit_slater_fulld() (in module postprocessing.eval_u_crpa_respack)": [[23, "postprocessing.eval_U_cRPA_RESPACK.fit_slater_fulld"]], "postprocessing.eval_u_crpa_respack": [[23, "module-postprocessing.eval_U_cRPA_RESPACK"]], "read_interaction() (in module postprocessing.eval_u_crpa_respack)": [[23, "postprocessing.eval_U_cRPA_RESPACK.read_interaction"]], "respack_data (class in postprocessing.eval_u_crpa_respack)": [[23, "postprocessing.eval_U_cRPA_RESPACK.respack_data"]], "__init__() (postprocessing.eval_u_crpa_respack.respack_data method)": [[25, "postprocessing.eval_U_cRPA_RESPACK.respack_data.__init__"]], "calc_kan_params() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.calc_kan_params"]], "calc_u_avg_fulld() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.calc_u_avg_fulld"]], "calculate_interaction_from_averaging() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.calculate_interaction_from_averaging"]], "construct_u_kan() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.construct_U_kan"]], "fit_kanamori() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.fit_kanamori"]], "fit_slater_fulld() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.fit_slater_fulld"]], "postprocessing.eval_u_crpa_vasp": [[26, "module-postprocessing.eval_U_cRPA_Vasp"]], "read_uijkl() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.read_uijkl"]], "red_to_2ind() (in module postprocessing.eval_u_crpa_vasp)": [[26, "postprocessing.eval_U_cRPA_Vasp.red_to_2ind"]], "main() (in module postprocessing.maxent_gf_imp)": [[27, "postprocessing.maxent_gf_imp.main"]], "postprocessing.maxent_gf_imp": [[27, "module-postprocessing.maxent_gf_imp"]], "main() (in module postprocessing.maxent_gf_latt)": [[28, "postprocessing.maxent_gf_latt.main"]], "postprocessing.maxent_gf_latt": [[28, "module-postprocessing.maxent_gf_latt"]], "main() (in module postprocessing.maxent_sigma)": [[29, "postprocessing.maxent_sigma.main"]], "postprocessing.maxent_sigma": [[29, "module-postprocessing.maxent_sigma"]], "get_dmft_bands() (in module postprocessing.plot_correlated_bands)": [[30, "postprocessing.plot_correlated_bands.get_dmft_bands"]], "postprocessing.plot_correlated_bands": [[30, "module-postprocessing.plot_correlated_bands"]], "read_config": [[31, "module-read_config"]], "read_config() (in module read_config)": [[31, "read_config.read_config"]], "util": [[32, "module-util"]], "util.symmetrize_gamma_file": [[33, "module-util.symmetrize_gamma_file"]], "main() (in module util.update_dmft_config)": [[34, "util.update_dmft_config.main"]], "util.update_dmft_config": [[34, "module-util.update_dmft_config"]], "main() (in module util.update_results_h5)": [[35, "util.update_results_h5.main"]], "util.update_results_h5": [[35, "module-util.update_results_h5"]], "main() (in module util.write_kslice_to_h5)": [[36, "util.write_kslice_to_h5.main"]], "util.write_kslice_to_h5": [[36, "module-util.write_kslice_to_h5"]], "solid_dmft": [[39, "index-0"], [39, "module-solid_dmft"]]}})
\ No newline at end of file
diff --git a/tutorials.html b/tutorials.html
index 9baf8354..4c26562a 100644
--- a/tutorials.html
+++ b/tutorials.html
@@ -180,7 +180,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
@@ -321,7 +321,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/tutorials/Ce2O3_csc_w90/tutorial.html b/tutorials/Ce2O3_csc_w90/tutorial.html
index 0fa5371d..6435aab2 100644
--- a/tutorials/Ce2O3_csc_w90/tutorial.html
+++ b/tutorials/Ce2O3_csc_w90/tutorial.html
@@ -182,7 +182,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/tutorials/NNO_os_plo_mag/tutorial.html b/tutorials/NNO_os_plo_mag/tutorial.html
index 5e314682..8e21facc 100644
--- a/tutorials/NNO_os_plo_mag/tutorial.html
+++ b/tutorials/NNO_os_plo_mag/tutorial.html
@@ -182,7 +182,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html b/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html
index ca6db519..dbbd3d3c 100644
--- a/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html
+++ b/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html
@@ -182,7 +182,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
diff --git a/tutorials/SVO_os_qe/tutorial.html b/tutorials/SVO_os_qe/tutorial.html
index e8cfc0c0..95e77eb8 100644
--- a/tutorials/SVO_os_qe/tutorial.html
+++ b/tutorials/SVO_os_qe/tutorial.html
@@ -182,7 +182,7 @@
1. OS with QE/W90 and cthyb: SrVO3 MIT
@@ -304,12 +304,14 @@
}
Disclaimer:
-Heavy calculations: Current tutorial is best performed on an HPC facility.
+Heavy calculations (~ 800 core hours): Current tutorial is best performed on an HPC facility.
1. OS with QE/W90 and cthyb: SrVO3 MIT
-
Hello, welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations.
-
To begin your DMFT journey we will immediately start a DMFT run on Strontium Vanadate (SVO). SVO is a member of a family of material known as complex perovskite oxides.
+
Hello and welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations.
+
To begin your DMFT journey we will immediately start a DMFT run on strontium vanadate (SVO). SVO is a member of a family of material known as complex perovskite oxides with 1 electron occupying the t2g manifold. Below, we show the band structure of the frontier (anti-bonding) t2g bands for SVO.
+
In these materials, the electrons sitting on the transition metal ions (V in this case) are fairly localized, and the fully delocalized picture of DFT is insufficient to describe their physics. DMFT accounts for the electron-electron interaction by providing a fully interacting many body correction to the DFT non-interacting problem.
+
If you want to generate the h5 archive svo.h5
yourself, all the necessary files are in the ./quantum_espresso_files/
folder. We used quantum espresso in this tutorial.
1. Starting out with DMFT
@@ -318,16 +320,16 @@ 1. Starting out with DMFT