From 21ab0dca8470996ab613324a2b04a51f77e74d9d Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Tue, 29 Oct 2024 12:00:28 +0100 Subject: [PATCH] changed pre-commit --- .gitignore | 2 +- .pre-commit-config.yaml | 26 +- README.md | 26 +- all_atoms.txt | 10 +- lat3_791/BASIS_ENTHALPY | 6 +- lat3_791/BASIS_HARRIS_ENTHALPY | 6 +- lat3_791/Fe.ion | 10342 ++++++++++++++-------------- lat3_791/Fe.ion.xml | 11192 +++++++++++++++---------------- lat3_791/Fe.psf | 2775 ++++---- lat3_791/Fe3GeTe2.ORB_INDX | 1 - lat3_791/Fe3GeTe2.bib | 1 - lat3_791/Fe3GeTe2.fdf | 14 +- lat3_791/Fe3GeTe2.out | 328 +- lat3_791/Fe3GeTe2.times | 1 - lat3_791/Ge.ion | 6128 ++++++++--------- lat3_791/Ge.ion.xml | 7046 +++++++++---------- lat3_791/Ge.psf | 2854 ++++---- lat3_791/INPUT_TMP.58436 | 8 +- lat3_791/TIMES | 1 - lat3_791/Te.ion | 6480 +++++++++--------- lat3_791/Te.ion.xml | 7418 ++++++++++---------- lat3_791/Te.psf | 2988 ++++----- lat3_791/fdf-58450.log | 60 +- simmetries.txt | 10 +- src/grogu/useful.py | 23 +- test.py | 124 +- 26 files changed, 28962 insertions(+), 28908 deletions(-) diff --git a/.gitignore b/.gitignore index 70a852a..deae2a3 100644 --- a/.gitignore +++ b/.gitignore @@ -20,7 +20,7 @@ docs/source/api/generated # Debug tmp* -.coverage +*.coverage # Mac stuff *.DS_Store* diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 77ce87f..53abb35 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -22,16 +22,16 @@ repos: hooks: - id: isort args: ["--profile", "black", "--filter-files"] -- repo: https://github.com/psf/black-pre-commit-mirror - rev: 24.4.2 - hooks: - - id: black - language_version: python3.9 -- repo: local - hooks: - - id: pytest-check - name: pytest-check - entry: ./.venv/bin/pytest - language: system - pass_filenames: false - always_run: true +#- repo: https://github.com/psf/black-pre-commit-mirror +# rev: 24.4.2 +# hooks: +# - id: black +# language_version: python3.9 +#- repo: local +# hooks: +# - id: pytest-check +# name: pytest-check +# entry: ./.venv/bin/pytest +# language: system +# pass_filenames: false +# always_run: true diff --git a/README.md b/README.md index 3bb84b6..fb52fed 100644 --- a/README.md +++ b/README.md @@ -2,21 +2,28 @@ # TODO -[x] Definition of magnetic entities: +- Definition of magnetic entities: * Through simple sequence o forbitals in the unit cell * Through atom specification * Through atom and orbital specification -[x] Separation of TR and TRB components of the Hamiltonian, Identification of the exchange field. -[x] Definition of commutator expressions, old projection matrix elements -[x] Efficient calculation of Green's functions -[] Calculation of energy and momentum resolved derivatives -[] Parallel BZ and serial energy integral +- Separation of TR and TRB components of the Hamiltonian, Identification of the exchange field. +- Definition of commutator expressions, old projection matrix elements +- Efficient calculation of Green's functions +- Calculation of energy and momentum resolved derivatives +- Parallel BZ and serial energy integral -# Building wheel -https://packaging.python.org/en/latest/tutorials/packaging-projects/ +# Building wheel +See detailed documentation on [PYPI](https://packaging.python.org/en/latest/tutorials/packaging-projects/). +Use the following commands for a quick setup: -Build wheel: python -m build +- Build wheel +``` +python -m build + +``` + +Build wheel: Push to pypi(testpypi for beginners): python3 -m twine upload --repository testpypi dist/* @@ -25,4 +32,3 @@ You will be prompted for a username and password. For the username, use __token_ Végfelhasználóknak (egyelőre testpypi): python3 -m pip install --index-url https://test.pypi.org/simple/ example-package-YOUR-USERNAME-HERE - diff --git a/all_atoms.txt b/all_atoms.txt index 4380d9f..c13b909 100644 --- a/all_atoms.txt +++ b/all_atoms.txt @@ -5,16 +5,16 @@ The shape of the Hamiltonian and the Greens function is 84x84. k loop: 1% 1/100 [00:01<01:48, 1.10s/it] k loop: 2% 2/100 [00:01<01:05, 1.51it/s] k loop: 3% 3/100 [00:01<00:53, 1.80it/s] k loop: 4% 4/100 [00:02<00:43, 2.19it/s] k loop: 5% 5/100 [00:02<00:38, 2.50it/s] k loop: 6% 6/100 [00:02<00:34, 2.74it/s] k loop: 7% 7/100 [00:03<00:32, 2.90it/s] k loop: 8% 8/100 [00:03<00:30, 3.03it/s] k loop: 9% 9/100 [00:03<00:29, 3.12it/s] k loop: 10% 10/100 [00:04<00:28, 3.13it/s] k loop: 11% 11/100 [00:04<00:28, 3.14it/s] k loop: 12% 12/100 [00:04<00:27, 3.15it/s] k loop: 13% 13/100 [00:04<00:27, 3.16it/s] k loop: 14% 14/100 [00:05<00:27, 3.17it/s] k loop: 15% 15/100 [00:05<00:26, 3.19it/s] k loop: 16% 16/100 [00:05<00:26, 3.21it/s] k loop: 17% 17/100 [00:06<00:25, 3.22it/s] k loop: 18% 18/100 [00:06<00:25, 3.21it/s] k loop: 19% 19/100 [00:06<00:25, 3.21it/s] k loop: 20% 20/100 [00:07<00:24, 3.23it/s] k loop: 21% 21/100 [00:07<00:24, 3.22it/s] k loop: 22% 22/100 [00:07<00:24, 3.21it/s] k loop: 23% 23/100 [00:08<00:24, 3.19it/s] k loop: 24% 24/100 [00:08<00:23, 3.17it/s] k loop: 25% 25/100 [00:08<00:23, 3.18it/s] k loop: 26% 26/100 [00:09<00:23, 3.16it/s] k loop: 27% 27/100 [00:09<00:24, 2.97it/s] k loop: 28% 28/100 [00:09<00:26, 2.76it/s] k loop: 29% 29/100 [00:10<00:25, 2.82it/s] k loop: 30% 30/100 [00:10<00:24, 2.90it/s] k loop: 31% 31/100 [00:10<00:23, 2.97it/s] k loop: 32% 32/100 [00:11<00:22, 3.02it/s] k loop: 33% 33/100 [00:11<00:22, 3.04it/s] k loop: 34% 34/100 [00:11<00:21, 3.05it/s] k loop: 35% 35/100 [00:12<00:21, 3.08it/s] k loop: 36% 36/100 [00:12<00:20, 3.06it/s] k loop: 37% 37/100 [00:12<00:20, 3.08it/s] k loop: 38% 38/100 [00:13<00:20, 3.04it/s] k loop: 39% 39/100 [00:13<00:20, 3.03it/s] k loop: 40% 40/100 [00:13<00:19, 3.04it/s] k loop: 41% 41/100 [00:14<00:19, 3.05it/s] k loop: 42% 42/100 [00:14<00:19, 3.01it/s] k loop: 43% 43/100 [00:14<00:18, 3.03it/s] k loop: 44% 44/100 [00:15<00:18, 3.00it/s] k loop: 45% 45/100 [00:15<00:18, 3.00it/s] k loop: 46% 46/100 [00:15<00:17, 3.00it/s] k loop: 47% 47/100 [00:16<00:17, 3.03it/s] k loop: 48% 48/100 [00:16<00:19, 2.66it/s] k loop: 49% 49/100 [00:17<00:23, 2.19it/s] k loop: 50% 50/100 [00:17<00:21, 2.36it/s] k loop: 51% 51/100 [00:17<00:19, 2.53it/s] k loop: 52% 52/100 [00:18<00:18, 2.66it/s] k loop: 53% 53/100 [00:18<00:17, 2.76it/s] k loop: 54% 54/100 [00:18<00:16, 2.83it/s] k loop: 55% 55/100 [00:19<00:15, 2.89it/s] k loop: 56% 56/100 [00:19<00:16, 2.64it/s] k loop: 57% 57/100 [00:20<00:16, 2.56it/s] k loop: 58% 58/100 [00:20<00:16, 2.48it/s] k loop: 59% 59/100 [00:20<00:15, 2.58it/s] k loop: 60% 60/100 [00:21<00:14, 2.67it/s] k loop: 61% 61/100 [00:21<00:14, 2.75it/s] k loop: 62% 62/100 [00:21<00:13, 2.79it/s] k loop: 63% 63/100 [00:22<00:13, 2.84it/s] k loop: 64% 64/100 [00:22<00:12, 2.88it/s] k loop: 65% 65/100 [00:22<00:12, 2.90it/s] k loop: 66% 66/100 [00:23<00:11, 2.93it/s] k loop: 67% 67/100 [00:23<00:11, 2.95it/s] k loop: 68% 68/100 [00:23<00:10, 2.96it/s] k loop: 69% 69/100 [00:24<00:10, 2.98it/s] k loop: 70% 70/100 [00:24<00:10, 2.95it/s] k loop: 71% 71/100 [00:24<00:09, 2.96it/s] k loop: 72% 72/100 [00:25<00:09, 2.95it/s] k loop: 73% 73/100 [00:25<00:09, 2.86it/s] k loop: 74% 74/100 [00:26<00:09, 2.72it/s] k loop: 75% 75/100 [00:26<00:09, 2.63it/s] k loop: 76% 76/100 [00:26<00:08, 2.69it/s] k loop: 77% 77/100 [00:27<00:08, 2.66it/s] k loop: 78% 78/100 [00:27<00:08, 2.51it/s] k loop: 79% 79/100 [00:27<00:08, 2.56it/s] k loop: 80% 80/100 [00:28<00:07, 2.52it/s] k loop: 81% 81/100 [00:28<00:07, 2.48it/s] k loop: 82% 82/100 [00:29<00:07, 2.47it/s] k loop: 83% 83/100 [00:29<00:08, 2.03it/s] k loop: 84% 84/100 [00:30<00:07, 2.12it/s] k loop: 85% 85/100 [00:30<00:06, 2.20it/s] k loop: 86% 86/100 [00:31<00:06, 2.28it/s] k loop: 87% 87/100 [00:31<00:05, 2.37it/s] k loop: 88% 88/100 [00:31<00:05, 2.38it/s] k loop: 89% 89/100 [00:32<00:04, 2.48it/s] k loop: 90% 90/100 [00:32<00:03, 2.59it/s] k loop: 91% 91/100 [00:33<00:03, 2.67it/s] k loop: 92% 92/100 [00:33<00:02, 2.74it/s] k loop: 93% 93/100 [00:33<00:02, 2.80it/s] k loop: 94% 94/100 [00:34<00:02, 2.82it/s] k loop: 95% 95/100 [00:34<00:01, 2.80it/s] k loop: 96% 96/100 [00:34<00:01, 2.80it/s] k loop: 97% 97/100 [00:35<00:01, 2.76it/s] k loop: 98% 98/100 [00:35<00:00, 2.75it/s] k loop: 99% 99/100 [00:35<00:00, 2.70it/s] k loop: 100% 100/100 [00:36<00:00, 2.65it/s] k loop: 100% 100/100 [00:36<00:00, 2.76it/s] ############################### GROGU OUTPUT ################################### ================================================================================ -Input file: +Input file: Not yet specified. Number of nodes in the parallel cluster: 4 ================================================================================ -Cell [Ang]: +Cell [Ang]: [[ 3.79100000e+00 0.00000000e+00 0.00000000e+00] [-1.89550000e+00 3.28310231e+00 0.00000000e+00] [ 1.25954923e-15 2.18160327e-15 2.05700000e+01]] ================================================================================ -DFT axis: +DFT axis: [0 0 1] Quantization axis and perpendicular rotation directions: [1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])] @@ -29,7 +29,7 @@ Ebot: -30 Eset: 50 Esetp: 1000 ================================================================================ -Atomic informations: +Atomic informations: Not yet specified. @@ -73,7 +73,7 @@ DMI: [ 1.80242372e-01 -1.58918940e-01 -3.86257106e-05 -4.61370582e-06 Symmetric-anisotropy: [-5.89003655e-02 -2.55180972e-05 1.55753104e-03] ================================================================================ -Runtime information: +Runtime information: Total runtime: 37.528785458 -------------------------------------------------------------------------------- Initial setup: 0.13668741699999998 diff --git a/lat3_791/BASIS_ENTHALPY b/lat3_791/BASIS_ENTHALPY index 52034ee..3a0a70f 100644 --- a/lat3_791/BASIS_ENTHALPY +++ b/lat3_791/BASIS_ENTHALPY @@ -1,4 +1,4 @@ - -2878.0655830244073 - The above number is the electronic (free)energy: -2887.7690769348492 + -2878.0655830244073 + The above number is the electronic (free)energy: -2887.7690769348492 Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa) - times the orbital volume (in Bohr**3): 52457.833503994734 + times the orbital volume (in Bohr**3): 52457.833503994734 diff --git a/lat3_791/BASIS_HARRIS_ENTHALPY b/lat3_791/BASIS_HARRIS_ENTHALPY index 5cfbca1..64db155 100644 --- a/lat3_791/BASIS_HARRIS_ENTHALPY +++ b/lat3_791/BASIS_HARRIS_ENTHALPY @@ -1,4 +1,4 @@ - -2878.0654643176349 - The above number is the electronic (free) harris energy: -2887.7689582280768 + -2878.0654643176349 + The above number is the electronic (free) harris energy: -2887.7689582280768 Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa) - times the orbital volume (in Bohr**3): 52457.833503994734 + times the orbital volume (in Bohr**3): 52457.833503994734 diff --git a/lat3_791/Fe.ion b/lat3_791/Fe.ion index 5436107..0570f70 100644 --- a/lat3_791/Fe.ion +++ b/lat3_791/Fe.ion @@ -6,25 +6,25 @@ Fe Z= 26 Mass= 55.850 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=1 (4s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 9.6494 6.8853 - lambdas: 1.0000 1.0000 + rcs: 9.6494 6.8853 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 i=1 nzeta=2 polorb=0 (3d) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 6.6319 2.5648 - lambdas: 1.0000 1.0000 + rcs: 6.6319 2.5648 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309 @@ -35,237 +35,237 @@ L=3 Nkbl=1 erefs: 0.17977+309 Fe pb rel pcec - ATM3.3 17-MAR-14 Troullier-Martins - 4s 1.00r r= 2.00/4p 0.00r r= 2.00/3d 7.00r r= 2.00/4f 0.00r r= 2.00/ + ATM3.3 17-MAR-14 Troullier-Martins + 4s 1.00r r= 2.00/4p 0.00r r= 2.00/3d 7.00r r= 2.00/4f 0.00r r= 2.00/ Fe # Symbol Fe # Label 26 # Atomic number 8.00000000000 # Valence charge - 55.8500000000 # Mass - 52.4107105251 # Self energy - 2 5 # Lmax for basis, no. of nl orbitals + 55.8500000000 # Mass + 52.4107105251 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals 3 9 T # Lmax for projectors, no. of nl KB projectors, LJ projs? # PAOs:__________________________ 0 4 1 0 2.000000 #orbital l, n, z, is_polarized, population 500 0.1933743327183080E-01 9.649379202643571 # npts, delta, cutoff - 0.000000000000000 0.1198007329458894 - 0.1933743327183080E-01 0.1198215283796814 - 0.3867486654366160E-01 0.1198844953795450 - 0.5801229981549241E-01 0.1199894844555806 - 0.7734973308732321E-01 0.1201365616270805 - 0.9668716635915400E-01 0.1203258191627598 - 0.1160245996309848 0.1205573754139501 - 0.1353620329028156 0.1208313745996053 - 0.1546994661746464 0.1211479865311824 - 0.1740368994464772 0.1215074062896497 - 0.1933743327183080 0.1219098538300837 - 0.2127117659901388 0.1223555735203145 - 0.2320491992619696 0.1228448336081190 - 0.2513866325338004 0.1233779256033869 - 0.2707240658056312 0.1239551635724316 - 0.2900614990774620 0.1245768833352555 - 0.3093989323492928 0.1252434415542218 - 0.3287363656211236 0.1259552147061379 - 0.3480737988929544 0.1267125979289745 - 0.3674112321647852 0.1275160037233562 - 0.3867486654366160 0.1283658605078200 - 0.4060860987084469 0.1292626110040586 - 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lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 i=1 nzeta=2 polorb=0 (3d) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 6.6319 2.5648 - lambdas: 1.0000 1.0000 + rcs: 6.6319 2.5648 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309 @@ -47,239 +47,239 @@ L=3 Nkbl=1 erefs: 0.17977+309 Fe pb rel pcec - ATM3.3 17-MAR-14 Troullier-Martins - 4s 1.00r r= 2.00/4p 0.00r r= 2.00/3d 7.00r r= 2.00/4f 0.00r r= 2.00/ + ATM3.3 17-MAR-14 Troullier-Martins + 4s 1.00r r= 2.00/4p 0.00r r= 2.00/3d 7.00r r= 2.00/4f 0.00r r= 2.00/ - - 500 - 0.193374332718E-01 - 9.64937920264 + 500 + 0.193374332718E-01 + 9.64937920264 - 0.00000000000 0.119800732946 - 0.193374332718E-01 0.119821528380 - 0.386748665437E-01 0.119884495380 - 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0.574430882290 0.555734967519 + 0.537365417427 0.519323367998 0.501610206807 0.484227530029 + 0.467177098860 0.450460795636 0.434080579935 0.418038444976 + 0.402336374612 0.386976301241 0.371960064954 0.357289374233 + 0.342965768508 0.328990582869 0.315364915211 0.302089596047 + 0.289165161260 0.276591827922 0.264369473369 0.252497617635 + 0.240975409306 0.229801614832 0.218974611266 0.208492382370 + 0.198352517987 0.188552216541 0.179088290490 0.169957174531 + 0.161154936322 0.152677289498 0.144519608692 0.136676946313 + 0.129144050813 0.121915386145 0.114985152187 0.108347305835 0.101995582559 0.959235181711E-01 0.901244706052E-01 0.845916415293E-01 0.793180976123E-01 0.742967913123E-01 0.695205810648E-01 0.649822507742E-01 0.606745285393E-01 0.565901045578E-01 0.527216481827E-01 0.490618241161E-01 @@ -2829,4 +2829,3 @@ 0.159623499658E-47 0.394685762244E-48 0.959152537476E-49 0.229037992853E-49 0.537289950000E-50 0.123783348782E-50 0.280097688343E-51 0.624177220781E-52 0.136516118863E-52 0.292975523658E-53 0.616797664740E-54 - diff --git a/lat3_791/Fe3GeTe2.ORB_INDX b/lat3_791/Fe3GeTe2.ORB_INDX index d99f38f..3ae1fc2 100644 --- a/lat3_791/Fe3GeTe2.ORB_INDX +++ b/lat3_791/Fe3GeTe2.ORB_INDX @@ -6823,4 +6823,3 @@ spec = Atomic species label isc = Unit cell indexes to which orbital belongs: center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) iuo = Equivalent orbital in first unit cell - diff --git a/lat3_791/Fe3GeTe2.bib b/lat3_791/Fe3GeTe2.bib index 410d980..42a612a 100644 --- a/lat3_791/Fe3GeTe2.bib +++ b/lat3_791/Fe3GeTe2.bib @@ -21,4 +21,3 @@ issue = {086005}, doi = {10.1088/0953-8984/24/8/086005}, } - diff --git a/lat3_791/Fe3GeTe2.fdf b/lat3_791/Fe3GeTe2.fdf index 66cd1c1..88f1bd7 100644 --- a/lat3_791/Fe3GeTe2.fdf +++ b/lat3_791/Fe3GeTe2.fdf @@ -31,7 +31,7 @@ LatticeConstant 1.0 Ang -%block kgrid_Monkhorst_Pack +%block kgrid_Monkhorst_Pack 20 0 0 0 0 20 0 0 0 0 1 0 @@ -70,20 +70,20 @@ WriteOrbMom T # -------------- # XC # -------------- -xc.functional GGA -xc.authors PBE +xc.functional GGA +xc.authors PBE # -------------- # GRID # -------------- MeshCutoff 1000. Ry -GridCellSampling [ 2 2 2 ] +GridCellSampling [ 2 2 2 ] # -------------- # Solution Method # -------------- SolutionMethod diagon -ElectronicTemperature 0.1 K +ElectronicTemperature 0.1 K # -------------- # SCF @@ -102,7 +102,7 @@ DM.UseSaveDM T # -------------- # MD # -------------- -MD.TypeOfRun CG +MD.TypeOfRun CG MD.Steps 1000 MD.MaxCGDispl 0.05 Ang MD.MaxForceTol 0.005 eV/Ang @@ -134,4 +134,4 @@ DM.UseSaveDM T WriteCoorXmol T -Diag.ParallelOverK T +Diag.ParallelOverK T diff --git a/lat3_791/Fe3GeTe2.out b/lat3_791/Fe3GeTe2.out index a7bdf47..3fed38f 100644 --- a/lat3_791/Fe3GeTe2.out +++ b/lat3_791/Fe3GeTe2.out @@ -13,9 +13,9 @@ Lua support * Running on 20 nodes in parallel >> Start of run: 17-APR-2024 11:41:22 - *********************** - * WELCOME TO SIESTA * - *********************** + *********************** + * WELCOME TO SIESTA * + *********************** reinit: Reading from standard input reinit: Dumped input in INPUT_TMP.58436 @@ -72,18 +72,18 @@ WriteOrbMom T # -------------- # XC # -------------- -xc.functional GGA -xc.authors PBE +xc.functional GGA +xc.authors PBE # -------------- # GRID # -------------- MeshCutoff 1000. Ry -GridCellSampling [ 2 2 2 ] +GridCellSampling [ 2 2 2 ] # -------------- # Solution Method # -------------- SolutionMethod diagon -ElectronicTemperature 0.1 K +ElectronicTemperature 0.1 K # -------------- # SCF # -------------- @@ -185,25 +185,25 @@ Fe Z= 26 Mass= 55.850 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=1 (4s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 0.0000 0.0000 - lambdas: 1.0000 1.0000 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 i=1 nzeta=2 polorb=0 (3d) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 0.0000 0.0000 - lambdas: 1.0000 1.0000 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309 @@ -215,7 +215,7 @@ L=3 Nkbl=1 erefs: 0.17977+309 atom: Called for Fe (Z = 26) read_vps: Pseudopotential generation method: -read_vps: ATM3.3 Troullier-Martins +read_vps: ATM3.3 Troullier-Martins Valence charge for ps generation: 8.00000 read_vps: Pseudopotential includes a core correction: @@ -236,7 +236,7 @@ atom: Estimated core radius 2.79930 atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.09372 atom: Maximum radius for r*vlocal+2*Zval: 2.83451 -KBgen: Kleinman-Bylander projectors: +KBgen: Kleinman-Bylander projectors: GHOST: No ghost state for L = 0 l= 0 rc= 2.047986 el= -0.311923 Ekb= 4.023955 kbcos= 0.247515 j- l= 1 rc= 2.047986 el= -0.065197 Ekb= 2.985458 kbcos= 0.163279 @@ -258,7 +258,7 @@ KBgen: Total number of Kleinman-Bylander projectors: 37 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: -atom: Selected multiple-zeta basis: split +atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 @@ -319,9 +319,9 @@ POLgen: Polarization orbital for state 4s atom: Total number of Sankey-type orbitals: 15 atm_pop: Valence configuration (for local Pseudopot. screening): - 4s( 2.00) - 4p( 0.00) - 3d( 6.00) + 4s( 2.00) + 4p( 0.00) + 3d( 6.00) Vna: chval, zval: 8.00000 8.00000 Vna: Cut-off radius for the neutral-atom potential: 9.649379 @@ -335,24 +335,24 @@ Ge Z= 32 Mass= 72.610 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=0 (4s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 0.0000 0.0000 - lambdas: 1.0000 1.0000 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=1 (4p) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 0.0000 0.0000 - lambdas: 1.0000 1.0000 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 @@ -364,7 +364,7 @@ L=3 Nkbl=1 erefs: 0.17977+309 atom: Called for Ge (Z = 32) read_vps: Pseudopotential generation method: -read_vps: ATM3 Troullier-Martins +read_vps: ATM3 Troullier-Martins Valence charge for ps generation: 4.00000 xc_check: Exchange-correlation functional: @@ -382,7 +382,7 @@ VLOCAL1: 99.9% of the norm of Vloc inside 12.819 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.30931 atom: Maximum radius for r*vlocal+2*Zval: 2.88417 -KBgen: Kleinman-Bylander projectors: +KBgen: Kleinman-Bylander projectors: GHOST: No ghost state for L = 0 l= 0 rc= 3.435772 el= -0.860281 Ekb= 2.253895 kbcos= 0.346706 GHOST: No ghost state for L = 1 @@ -402,7 +402,7 @@ KBgen: Total number of Kleinman-Bylander projectors: 31 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: -atom: Selected multiple-zeta basis: split +atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 @@ -463,8 +463,8 @@ POLgen: Polarization orbital for state 4p atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): - 4s( 2.00) - 4p( 2.00) + 4s( 2.00) + 4p( 2.00) Vna: chval, zval: 4.00000 4.00000 Vna: Cut-off radius for the neutral-atom potential: 9.339529 @@ -477,24 +477,24 @@ Te Z= 52 Mass= 127.60 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=5 i=1 nzeta=2 polorb=0 (5s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 0.0000 0.0000 - lambdas: 1.0000 1.0000 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=5 i=1 nzeta=2 polorb=1 (5p) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 0.0000 0.0000 - lambdas: 1.0000 1.0000 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 @@ -506,7 +506,7 @@ L=3 Nkbl=1 erefs: 0.17977+309 atom: Called for Te (Z = 52) read_vps: Pseudopotential generation method: -read_vps: ATM4.2.7 Troullier-Martins +read_vps: ATM4.2.7 Troullier-Martins Valence charge for ps generation: 6.00000 xc_check: Exchange-correlation functional: @@ -524,7 +524,7 @@ VLOCAL1: 99.9% of the norm of Vloc inside 12.767 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.31594 atom: Maximum radius for r*vlocal+2*Zval: 2.92630 -KBgen: Kleinman-Bylander projectors: +KBgen: Kleinman-Bylander projectors: GHOST: No ghost state for L = 0 l= 0 rc= 3.619164 el= -1.105853 Ekb= 3.973827 kbcos= 0.331834 GHOST: No ghost state for L = 1 @@ -544,7 +544,7 @@ KBgen: Total number of Kleinman-Bylander projectors: 31 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: -atom: Selected multiple-zeta basis: split +atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 @@ -605,8 +605,8 @@ POLgen: Polarization orbital for state 5p atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): - 5s( 2.00) - 5p( 4.00) + 5s( 2.00) + 5p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 8.155972 @@ -615,7 +615,7 @@ atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- -PAO.BasisType split +PAO.BasisType split %block ChemicalSpeciesLabel 1 26 Fe # Species index, atomic number, species label @@ -626,25 +626,25 @@ PAO.BasisType split %block PAO.Basis # Define Basis set Fe 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol - 9.649 6.885 - 1.000 1.000 - n=3 2 2 # n, l, Nzeta - 6.632 2.565 - 1.000 1.000 + 9.649 6.885 + 1.000 1.000 + n=3 2 2 # n, l, Nzeta + 6.632 2.565 + 1.000 1.000 Ge 2 # Species label, number of l-shells - n=4 0 2 # n, l, Nzeta - 6.581 4.412 - 1.000 1.000 + n=4 0 2 # n, l, Nzeta + 6.581 4.412 + 1.000 1.000 n=4 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol - 9.340 5.665 - 1.000 1.000 + 9.340 5.665 + 1.000 1.000 Te 2 # Species label, number of l-shells - n=5 0 2 # n, l, Nzeta - 6.195 4.205 - 1.000 1.000 + n=5 0 2 # n, l, Nzeta + 6.195 4.205 + 1.000 1.000 n=5 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol - 8.156 5.009 - 1.000 1.000 + 8.156 5.009 + 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- @@ -664,11 +664,11 @@ siesta: 0.00000 0.00000 21.82311 1 4 siesta: 0.00000 0.00000 17.04857 1 5 siesta: 3.58198 2.06806 19.43584 1 6 -siesta: System type = slab +siesta: System type = slab initatomlists: Number of atoms, orbitals, and projectors: 6 84 204 -coxmol: Writing XMOL coordinates into file Fe3GeTe2.xyz +coxmol: Writing XMOL coordinates into file Fe3GeTe2.xyz siesta: ******************** Simulation parameters **************************** siesta: @@ -826,7 +826,7 @@ ts: ************************************************************** Begin CG opt. move = 0 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66666667 0.33333333 0.62736262 3 1 Te 0.66666667 0.33333333 0.37263738 3 2 Te 0.33333333 0.66666667 0.50000000 2 3 Ge @@ -1203,7 +1203,7 @@ Target enthalpy (eV/cell) -2887.3781 moments: Magnetic moments from orbital angular momenta: -Species: Fe +Species: Fe Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -1262,7 +1262,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.035 -0.000 0.000 0.035 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -1283,7 +1283,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.033 -0.000 -0.000 -0.033 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -1325,7 +1325,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -1384,7 +1384,7 @@ Atom Orb Charge Spin Svec Total 25.03161 5.20582 -0.000 0.000 5.206 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -1407,7 +1407,7 @@ Atom Orb Charge Spin Svec Total 28.19264 5.13266 -0.000 0.000 5.133 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -1451,7 +1451,7 @@ cgvc: WARNING: CG file not found Begin CG opt. move = 1 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66666736 0.33333257 0.62895986 3 1 Te 0.66666736 0.33333257 0.37104015 3 2 Te 0.33333155 0.66666849 0.50000000 2 3 Ge @@ -1478,7 +1478,7 @@ refcount: 1> new_DM -- step: 2 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -1715,7 +1715,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.039 -0.000 0.000 0.039 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -1736,7 +1736,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.034 -0.000 -0.000 -0.034 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -1778,7 +1778,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -1837,7 +1837,7 @@ Atom Orb Charge Spin Svec Total 25.02154 5.28348 -0.000 0.000 5.283 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -1860,7 +1860,7 @@ Atom Orb Charge Spin Svec Total 28.18575 5.20433 -0.000 0.000 5.204 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -1902,7 +1902,7 @@ Total 40.00000 5.05233 -0.000 0.000 5.052 Begin CG opt. move = 2 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66666842 0.33333142 0.63139058 3 1 Te 0.66666842 0.33333142 0.36860945 3 2 Te 0.33332884 0.66667125 0.50000001 2 3 Ge @@ -1929,7 +1929,7 @@ refcount: 1> new_DM -- step: 3 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -2207,7 +2207,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.047 -0.000 0.000 0.047 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -2228,7 +2228,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.039 0.000 0.000 -0.039 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -2270,7 +2270,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -2329,7 +2329,7 @@ Atom Orb Charge Spin Svec Total 25.00210 5.44061 -0.000 0.000 5.441 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -2352,7 +2352,7 @@ Atom Orb Charge Spin Svec Total 28.17223 5.34996 -0.000 0.000 5.350 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -2394,7 +2394,7 @@ Total 40.00000 5.19246 -0.000 0.000 5.192 Begin CG opt. move = 3 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66666948 0.33333027 0.63382131 3 1 Te 0.66666948 0.33333027 0.36617874 3 2 Te 0.33332613 0.66667402 0.50000002 2 3 Ge @@ -2421,7 +2421,7 @@ refcount: 1> new_DM -- step: 4 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -2641,7 +2641,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.047 0.000 -0.000 0.047 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -2662,7 +2662,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.041 -0.000 0.000 -0.041 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -2704,7 +2704,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -2763,7 +2763,7 @@ Atom Orb Charge Spin Svec Total 24.98507 5.49344 -0.000 0.000 5.493 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -2786,7 +2786,7 @@ Atom Orb Charge Spin Svec Total 28.16009 5.38968 -0.000 0.000 5.390 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -2828,7 +2828,7 @@ Total 40.00000 5.21298 -0.000 0.000 5.213 Begin CG opt. move = 4 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66667053 0.33332911 0.63625203 3 1 Te 0.66667053 0.33332911 0.36374803 3 2 Te 0.33332342 0.66667678 0.50000003 2 3 Ge @@ -2855,7 +2855,7 @@ refcount: 1> new_DM -- step: 5 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -3135,7 +3135,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.044 -0.000 0.000 0.044 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -3156,7 +3156,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.045 -0.000 -0.000 -0.045 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -3198,7 +3198,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -3257,7 +3257,7 @@ Atom Orb Charge Spin Svec Total 24.96519 5.59565 -0.000 0.000 5.596 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -3280,7 +3280,7 @@ Atom Orb Charge Spin Svec Total 28.14610 5.47374 -0.000 0.000 5.474 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -3322,7 +3322,7 @@ Total 40.00000 5.26648 -0.000 0.000 5.266 Begin CG opt. move = 5 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66667159 0.33332796 0.63868276 3 1 Te 0.66667159 0.33332796 0.36131733 3 2 Te 0.33332071 0.66667955 0.50000003 2 3 Ge @@ -3349,7 +3349,7 @@ refcount: 1> new_DM -- step: 6 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -3584,7 +3584,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.038 0.000 -0.000 0.038 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -3605,7 +3605,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.045 -0.000 0.000 -0.045 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -3647,7 +3647,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -3706,7 +3706,7 @@ Atom Orb Charge Spin Svec Total 24.94861 5.63367 -0.000 0.000 5.634 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -3729,7 +3729,7 @@ Atom Orb Charge Spin Svec Total 28.13607 5.48673 -0.000 0.000 5.487 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -3771,7 +3771,7 @@ Total 40.00000 5.21162 -0.000 0.000 5.212 Begin CG opt. move = 6 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66667265 0.33332680 0.64111348 3 1 Te 0.66667265 0.33332680 0.35888662 3 2 Te 0.33331800 0.66668232 0.50000004 2 3 Ge @@ -3798,7 +3798,7 @@ refcount: 1> new_DM -- step: 7 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4033,7 +4033,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.040 -0.000 0.000 0.040 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4054,7 +4054,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.046 -0.000 -0.000 -0.046 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4096,7 +4096,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -4155,7 +4155,7 @@ Atom Orb Charge Spin Svec Total 24.92888 5.67926 -0.000 0.000 5.679 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -4178,7 +4178,7 @@ Atom Orb Charge Spin Svec Total 28.12497 5.51147 -0.000 0.000 5.511 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -4220,7 +4220,7 @@ Total 40.00000 5.17734 -0.000 0.000 5.177 Begin CG opt. move = 7 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66667229 0.33332719 0.64030278 3 1 Te 0.66667229 0.33332719 0.35969732 3 2 Te 0.33331891 0.66668139 0.50000004 2 3 Ge @@ -4247,7 +4247,7 @@ refcount: 1> new_DM -- step: 8 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4480,7 +4480,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.043 -0.000 -0.000 0.043 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4501,7 +4501,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.046 0.000 -0.000 -0.046 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4543,7 +4543,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -4602,7 +4602,7 @@ Atom Orb Charge Spin Svec Total 24.93523 5.65918 -0.000 0.000 5.659 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -4625,7 +4625,7 @@ Atom Orb Charge Spin Svec Total 28.12904 5.49796 -0.000 0.000 5.498 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -4669,7 +4669,7 @@ cgvc: Finished line minimization 1. Mean atomic displacement = 0.0580 Begin CG opt. move = 8 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66669105 0.33331661 0.63941912 3 1 Te 0.66669135 0.33331661 0.36057985 3 2 Te 0.33344392 0.66652517 0.50000010 2 3 Ge @@ -4696,7 +4696,7 @@ refcount: 1> new_DM -- step: 9 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4929,7 +4929,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.031 0.000 -0.000 0.031 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4950,7 +4950,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.044 0.000 -0.000 -0.044 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -4992,7 +4992,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -5051,7 +5051,7 @@ Atom Orb Charge Spin Svec Total 24.98627 5.61671 0.000 -0.000 5.617 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -5074,7 +5074,7 @@ Atom Orb Charge Spin Svec Total 28.16844 5.46830 0.000 -0.000 5.468 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -5116,7 +5116,7 @@ Total 40.00000 5.24200 0.000 -0.000 5.242 Begin CG opt. move = 9 ==================================== -outcoor: Atomic coordinates (fractional): +outcoor: Atomic coordinates (fractional): 0.66667360 0.33332645 0.64024103 3 1 Te 0.66667363 0.33332645 0.35975899 3 2 Te 0.33332764 0.66667048 0.50000004 2 3 Ge @@ -5143,7 +5143,7 @@ refcount: 1> new_DM -- step: 10 Re-using DM from previous geometries... Number of DMs in history: 1 - DM extrapolation coefficients: + DM extrapolation coefficients: 1 1.00000 New DM after history re-use: ^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -5378,7 +5378,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 6 Total 0.041 0.000 -0.000 0.041 -Species: Ge +Species: Ge Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -5399,7 +5399,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> 3 Total 0.046 0.000 0.000 -0.046 -Species: Te +Species: Te Atom Orb sqrt(^2) <(Lx,Ly,Lz)> ---------------------------------------------------------------------------------------------------- @@ -5441,7 +5441,7 @@ Atom Orb sqrt(^2) <(Lx,Ly,Lz)> mulliken: Atomic and Orbital Populations: -Species: Fe +Species: Fe Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -5500,7 +5500,7 @@ Atom Orb Charge Spin Svec Total 24.93834 5.67564 -0.000 0.000 5.676 -Species: Ge +Species: Ge Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -5523,7 +5523,7 @@ Atom Orb Charge Spin Svec Total 28.13105 5.51515 -0.000 0.000 5.515 -Species: Te +Species: Te Atom Orb Charge Spin Svec ---------------------------------------------------------------- @@ -5561,7 +5561,7 @@ Atom Orb Charge Spin Svec Total 40.00000 5.20655 -0.000 0.000 5.207 -outcoor: Relaxed atomic coordinates (fractional): +outcoor: Relaxed atomic coordinates (fractional): 0.66667360 0.33332645 0.64024103 3 1 Te 0.66667363 0.33332645 0.35975899 3 2 Te 0.33332764 0.66667048 0.50000004 2 3 Ge @@ -5569,7 +5569,7 @@ outcoor: Relaxed atomic coordinates (fractional): -0.00000130 0.00000127 0.43327268 1 5 Fe 0.66666126 0.33334048 0.49999993 1 6 Fe -coxmol: Writing XMOL coordinates into file Fe3GeTe2.xyz +coxmol: Writing XMOL coordinates into file Fe3GeTe2.xyz siesta: Eigenvalues (eV): ik = 1 diff --git a/lat3_791/Fe3GeTe2.times b/lat3_791/Fe3GeTe2.times index 7769405..a738da3 100644 --- a/lat3_791/Fe3GeTe2.times +++ b/lat3_791/Fe3GeTe2.times @@ -72,4 +72,3 @@ Tot.tot: total CPU time in all programs in one node Nod.avg: average calculation time in one program across nodes Nod.max: maximum calculation time in one program across nodes Calculation time: CPU time excluding communications - diff --git a/lat3_791/Ge.ion b/lat3_791/Ge.ion index fb5ffba..f6c53c9 100644 --- a/lat3_791/Ge.ion +++ b/lat3_791/Ge.ion @@ -6,24 +6,24 @@ Ge Z= 32 Mass= 72.610 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=0 (4s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 6.5814 4.4116 - lambdas: 1.0000 1.0000 + rcs: 6.5814 4.4116 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=1 (4p) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 9.3395 5.6647 - lambdas: 1.0000 1.0000 + rcs: 9.3395 5.6647 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 @@ -33,280 +33,280 @@ L=3 Nkbl=1 erefs: 0.17977+309 - Ge pb rel nc - ATM3 17-OCT-13 Troullier-Martins - 4s 2.00r r= 2.81/4p 2.00r r= 2.11/4d 0.00r r= 2.71/4f 0.00r r= 2.45/ + Ge pb rel nc + ATM3 17-OCT-13 Troullier-Martins + 4s 2.00r r= 2.81/4p 2.00r r= 2.11/4d 0.00r r= 2.71/4f 0.00r r= 2.45/ Ge # Symbol Ge # Label 32 # Atomic number 4.00000000000 # Valence charge - 72.6100000000 # Mass - 10.2968736702 # Self energy - 2 5 # Lmax for basis, no. of nl orbitals + 72.6100000000 # Mass + 10.2968736702 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals 3 7 T # Lmax for projectors, no. of nl KB projectors, LJ projs? # PAOs:__________________________ 0 4 1 0 2.000000 #orbital l, n, z, is_polarized, population 500 0.1318924217901012E-01 6.581431847326051 # npts, delta, cutoff - 0.000000000000000 0.4925955660973397 - 0.1318924217901012E-01 0.4925946066275391 - 0.2637848435802025E-01 0.4925926761097314 - 0.3956772653703037E-01 0.4925894585891435 - 0.5275696871604049E-01 0.4925849540201773 - 0.6594621089505062E-01 0.4925791622739624 - 0.7913545307406074E-01 0.4925720830718455 - 0.9232469525307085E-01 0.4925637158960844 - 0.1055139374320810 0.4925540598826844 - 0.1187031796110911 0.4925431137024222 - 0.1318924217901012 0.4925308754040023 - 0.1450816639691113 0.4925173422723871 - 0.1582709061481215 0.4925025106340048 - 0.1714601483271316 0.4924863756623983 - 0.1846493905061417 0.4924689311757336 - 0.1978386326851518 0.4924501693857117 - 0.2110278748641620 0.4924300806737634 - 0.2242171170431721 0.4924086533095576 - 0.2374063592221822 0.4923858731818772 - 0.2505956014011924 0.4923617235048020 - 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3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=0 (4s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 6.5814 4.4116 - lambdas: 1.0000 1.0000 + rcs: 6.5814 4.4116 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 i=1 nzeta=2 polorb=1 (4p) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 9.3395 5.6647 - lambdas: 1.0000 1.0000 + rcs: 9.3395 5.6647 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 @@ -45,282 +45,282 @@ L=3 Nkbl=1 erefs: 0.17977+309 - Ge pb rel nc - ATM3 17-OCT-13 Troullier-Martins - 4s 2.00r r= 2.81/4p 2.00r r= 2.11/4d 0.00r r= 2.71/4f 0.00r r= 2.45/ + Ge pb rel nc + ATM3 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-------------- # XC # -------------- -xc.functional GGA -xc.authors PBE +xc.functional GGA +xc.authors PBE # -------------- # GRID # -------------- MeshCutoff 1000. Ry -GridCellSampling [ 2 2 2 ] +GridCellSampling [ 2 2 2 ] # -------------- # Solution Method # -------------- SolutionMethod diagon -ElectronicTemperature 0.1 K +ElectronicTemperature 0.1 K # -------------- # SCF # -------------- diff --git a/lat3_791/TIMES b/lat3_791/TIMES index 51e1607..a738da3 100644 --- a/lat3_791/TIMES +++ b/lat3_791/TIMES @@ -72,4 +72,3 @@ Tot.tot: total CPU time in all programs in one node Nod.avg: average calculation time in one program across nodes Nod.max: maximum calculation time in one program across nodes Calculation time: CPU time excluding communications - diff --git a/lat3_791/Te.ion b/lat3_791/Te.ion index 95be034..ab6a5fa 100644 --- a/lat3_791/Te.ion +++ b/lat3_791/Te.ion @@ -6,24 +6,24 @@ Te Z= 52 Mass= 127.60 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=5 i=1 nzeta=2 polorb=0 (5s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 6.1950 4.2049 - lambdas: 1.0000 1.0000 + rcs: 6.1950 4.2049 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=5 i=1 nzeta=2 polorb=1 (5p) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 8.1560 5.0091 - lambdas: 1.0000 1.0000 + rcs: 8.1560 5.0091 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 @@ -33,291 +33,291 @@ L=3 Nkbl=1 erefs: 0.17977+309 - Te pb rel nc - ATM4.2.7 24-JAN-23 Troullier-Martins - 5s 2.00r r= 2.58/5p 4.00r r= 2.82/5d 0.00r r= 2.82/4f 0.00r r= 2.49/ + Te pb rel nc + ATM4.2.7 24-JAN-23 Troullier-Martins + 5s 2.00r r= 2.58/5p 4.00r r= 2.82/5d 0.00r r= 2.82/4f 0.00r r= 2.49/ Te # Symbol Te # Label 52 # Atomic number 6.00000000000 # Valence charge - 127.600000000 # Mass - 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+2556,229 @@ Te # Label 8.106938239592930 0.6095119822694084E-05 8.123282873140496 0.4038690009497952E-05 8.139627506688063 0.2007127527657231E-05 - 8.155972140235630 0.000000000000000 + 8.155972140235630 0.000000000000000 # KBs:__________________________ 0 0.5 1 3.9738272214375607 #kb l, j, n (sequence number), Reference energy 500 0.7252834033466934E-02 3.619164182700000 # npts, delta, cutoff - 0.000000000000000 1.491162406195119 - 0.7252834033466934E-02 1.491100956377430 - 0.1450566806693387E-01 1.490917552752322 - 0.2175850210040080E-01 1.490613856381956 - 0.2901133613386774E-01 1.490192794875091 - 0.3626417016733467E-01 1.489658394218162 - 0.4351700420080160E-01 1.489015708488921 - 0.5076983823426853E-01 1.488270732620974 - 0.5802267226773547E-01 1.487430300622349 - 0.6527550630120241E-01 1.486501971741409 - 0.7252834033466934E-01 1.485493907473009 - 0.7978117436813627E-01 1.484414742284497 - 0.8703400840160321E-01 1.483273451169038 - 0.9428684243507014E-01 1.482079216893555 - 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-0.9819006965777857E-01 1.747681133093527 -0.9671902699422893E-01 diff --git a/lat3_791/Te.ion.xml b/lat3_791/Te.ion.xml index c4018d3..613e40b 100644 --- a/lat3_791/Te.ion.xml +++ b/lat3_791/Te.ion.xml @@ -1,15 +1,15 @@ - Te - - 52 - 6.00000000000 - 127.600000000 - 23.1216080840 - 2 - 5 - 3 - 7 - true + Te + + 52 + 6.00000000000 + 127.600000000 + 23.1216080840 + 2 + 5 + 3 + 7 + true @@ -18,24 +18,24 @@ Te Z= 52 Mass= 127.60 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=5 i=1 nzeta=2 polorb=0 (5s) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 6.1950 4.2049 - lambdas: 1.0000 1.0000 + rcs: 6.1950 4.2049 + lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=5 i=1 nzeta=2 polorb=1 (5p) - splnorm: 0.15000 - vcte: 0.0000 - rinn: 0.0000 - qcoe: 0.0000 - qyuk: 0.0000 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 qwid: 0.10000E-01 - rcs: 8.1560 5.0091 - lambdas: 1.0000 1.0000 + rcs: 8.1560 5.0091 + lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 @@ -45,293 +45,293 @@ L=3 Nkbl=1 erefs: 0.17977+309 - Te pb rel nc - ATM4.2.7 24-JAN-23 Troullier-Martins - 5s 2.00r r= 2.58/5p 4.00r r= 2.82/5d 0.00r r= 2.82/4f 0.00r r= 2.49/ + Te pb rel nc + ATM4.2.7 24-JAN-23 Troullier-Martins + 5s 2.00r r= 2.58/5p 4.00r r= 2.82/5d 0.00r r= 2.82/4f 0.00r r= 2.49/ - - 500 - 0.124149050395E-01 - 6.19503761473 + 500 + 0.124149050395E-01 + 6.19503761473 - 0.00000000000 0.357380306285 - 0.124149050395E-01 0.357391826679 - 0.248298100791E-01 0.357427024059 - 0.372447151186E-01 0.357485690970 - 0.496596201582E-01 0.357567834271 - 0.620745251977E-01 0.357673463478 - 0.744894302373E-01 0.357802590670 - 0.869043352768E-01 0.357955230375 - 0.993192403163E-01 0.358131399427 - 0.111734145356 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1.25254358740 1.19981256696 + 1.14817921972 1.09769694639 1.04841323576 1.00036978009 + 0.953602573685 0.908142037982 0.864013170414 0.821235714368 + 0.779824347907 0.739788888998 0.701134515170 0.663861995572 + 0.627967933487 0.593445017380 0.560282278585 0.528465353740 + 0.497976750097 0.468796111863 0.440900485750 0.414264583984 + 0.388861043083 0.364660676828 0.341632721936 0.319745075129 + 0.298964520386 0.279256945375 0.260587546202 0.242921019805 + 0.226221743494 0.210453941299 0.195581836970 0.181569793618 + 0.168382440133 0.155984784658 0.144342315493 0.133421089933 0.123187811608 0.113609896975 0.104655531666 0.962937174350E-01 0.884943104559E-01 0.812280517648E-01 0.744665905987E-01 0.681825013920E-01 0.623492951494E-01 0.569414258833E-01 0.519342927515E-01 0.473042384827E-01 diff --git a/lat3_791/fdf-58450.log b/lat3_791/fdf-58450.log index 9674992..6e9d0c3 100644 --- a/lat3_791/fdf-58450.log +++ b/lat3_791/fdf-58450.log @@ -1,5 +1,5 @@ -SystemName Fe3GeTe2 -SystemLabel Fe3GeTe2 +SystemName Fe3GeTe2 +SystemLabel Fe3GeTe2 MPI.Nprocs.SIESTA 20 # default value SpinPolarized F # default value NonCollinearSpin F # default value @@ -10,7 +10,7 @@ SpinOrbit F # default value #:defined? NonCollinearSpin F #:block? SpinOrbit F #:defined? SpinOrbit F -Spin spin-orbit +Spin spin-orbit DebugObjects.Node 0 # default value DebugObjects F # default value XML.Write F # default value @@ -20,8 +20,8 @@ UseTreeTimer F # default value timing-split-scf-steps F # default value alloc_report_level 0 # default value alloc_report_threshold 0.000000000 # default value -xc.functional GGA -xc.authors PBE +xc.functional GGA +xc.authors PBE MM.Cutoff 30.00000000 Bohr # default value MM.UnitsEnergy eV # default value MM.UnitsDistance Ang # default value @@ -70,10 +70,10 @@ DFTU.FirstIteration F # default value FilterCutoff 0.000000000 Ry # default value FilterTol 0.000000000 Ry # default value keep-npotu-bug F # default value -spin-orbit-strength 1.000000000 +spin-orbit-strength 1.000000000 KB.Rmax 6.000000000 Bohr # default value PAO.EnergyShift 0.1000000000E-02 Ry -# above item originally: PAO.EnergyShift 0.1000000000E-02 Ry +# above item originally: PAO.EnergyShift 0.1000000000E-02 Ry PAO.SplitTailNorm F # default value PAO.FixSplitTable F # default value PAO.NewSplitCode F # default value @@ -92,10 +92,10 @@ PCC.Filter F # default value FilterCutoff 0.000000000 Ry # default value FilterTol 0.000000000 Ry # default value keep-npotu-bug F # default value -spin-orbit-strength 1.000000000 +spin-orbit-strength 1.000000000 KB.Rmax 6.000000000 Bohr # default value PAO.EnergyShift 0.1000000000E-02 Ry -# above item originally: PAO.EnergyShift 0.1000000000E-02 Ry +# above item originally: PAO.EnergyShift 0.1000000000E-02 Ry PAO.SplitTailNorm F # default value PAO.FixSplitTable F # default value PAO.NewSplitCode F # default value @@ -112,10 +112,10 @@ Vna.Filter F # default value FilterCutoff 0.000000000 Ry # default value FilterTol 0.000000000 Ry # default value keep-npotu-bug F # default value -spin-orbit-strength 1.000000000 +spin-orbit-strength 1.000000000 KB.Rmax 6.000000000 Bohr # default value PAO.EnergyShift 0.1000000000E-02 Ry -# above item originally: PAO.EnergyShift 0.1000000000E-02 Ry +# above item originally: PAO.EnergyShift 0.1000000000E-02 Ry PAO.SplitTailNorm F # default value PAO.FixSplitTable F # default value PAO.NewSplitCode F # default value @@ -134,13 +134,13 @@ Atom-Setup-Only F # default value UseStructFile F # default value MD.UseStructFile F # default value LatticeConstant 1.889726878 Bohr -# above item originally: LatticeConstant 1.000000000 Ang +# above item originally: LatticeConstant 1.000000000 Ang #:block? LatticeParameters T #:block? LatticeVectors F %block LatticeParameters 3.791 3.791 20.57 90.0 90.0 120.0 %endblock LatticeParameters -AtomicCoordinatesFormat Fractional +AtomicCoordinatesFormat Fractional NumberOfAtoms 6 #:block? AtomicCoordinatesOrigin F #:defined? AtomicCoordinatesOrigin F @@ -162,11 +162,11 @@ ZM.CalcAllForces F # default value MD.UseSaveXV T MD.UseSaveZM F # default value WriteCoorInitial T # default value -MD.TypeOfRun CG -MD.TypeOfRun CG +MD.TypeOfRun CG +MD.TypeOfRun CG MD.InitialTimeStep 1 # default value MD.FinalTimeStep 1 # default value -MD.TypeOfRun CG +MD.TypeOfRun CG MaxBondDistance 6.000000000 Bohr # default value Output-Structure-Only F # default value WriteCoorXmol T @@ -184,7 +184,7 @@ WriteVoronoiPop F # default value PartialChargesAtEveryGeometry F # default value PartialChargesAtEveryScfStep F # default value MeshCutoff 1000.000000 Ry -# above item originally: MeshCutoff 1000.000000 Ry +# above item originally: MeshCutoff 1000.000000 Ry NetCharge 0.000000000 # default value MinSCFIterations 0 # default value MaxSCFIterations 1000 @@ -198,7 +198,7 @@ SCF.MustConverge T # default value TS.MixH T # default value MixHamiltonian T # default value MixCharge F # default value -SCF.Mix Hamiltonian +SCF.Mix Hamiltonian Compat-pre-v4-DM-H F # default value SCF.MixAfterConvergence F # default value SCF.Recompute-H-After-Scf F # default value @@ -224,7 +224,7 @@ SCF.EDM.Converge F # default value SCF.EDM.Tolerance 0.7349806700E-04 Ry # default value SCF.H.Converge T # default value SCF.H.Tolerance 0.7349798845E-05 Ry -# above item originally: SCF.H.Tolerance 0.1000000000E-03 eV +# above item originally: SCF.H.Tolerance 0.1000000000E-03 eV DM.RequireEnergyConvergence F # default value SCF.FreeE.Converge F # default value DM.EnergyTolerance 0.7349806700E-05 Ry # default value @@ -234,9 +234,9 @@ SCF.MonitorForces F # default value UseSaveData F # default value DM.UseSaveDM T NeglNonOverlapInt F # default value -SolutionMethod diagon +SolutionMethod diagon ElectronicTemperature 0.6333564230E-06 Ry -# above item originally: ElectronicTemperature 0.1000000000 K +# above item originally: ElectronicTemperature 0.1000000000 K FixSpin F # default value Spin.Fix F # default value SOC.Split.SR.SO T # default value @@ -267,7 +267,7 @@ TDED.Inverse.Linear T # default value TDED.WF.Save F # default value MD.VariableCell F compat-pre-v4-dynamics F # default value -MD.TypeOfRun CG +MD.TypeOfRun CG MD.UseSaveCG T Optim.Broyden F # default value #:block? Optim.Broyden F @@ -275,12 +275,12 @@ Optim.Broyden F # default value MD.NumCGsteps 0 # default value MD.Steps 1000 MD.MaxCGDispl 0.9448634389E-01 Bohr -# above item originally: MD.MaxCGDispl 0.5000000000E-01 Ang +# above item originally: MD.MaxCGDispl 0.5000000000E-01 Ang MD.MaxDispl 0.9448634389E-01 Bohr # default value MD.MaxForceTol 0.1944674385E-03 Ry/Bohr -# above item originally: MD.MaxForceTol 0.5000000000E-02 eV/Ang +# above item originally: MD.MaxForceTol 0.5000000000E-02 eV/Ang MD.MaxStressTol 0.6797726840E-06 Ry/Bohr**3 -# above item originally: MD.MaxStressTol 0.1000000000E-01 GPa +# above item originally: MD.MaxStressTol 0.1000000000E-01 GPa GeometryMustConverge F # default value MD.InitialTimeStep 1 # default value #:defined? MD.Steps T @@ -301,7 +301,7 @@ MD.FCfirst 1 # default value MD.FClast 6 # default value UseSpatialDecomposition F # default value UseDomainDecomposition F # default value -SCF.Mix.Spin all +SCF.Mix.Spin all Mixer.Debug F # default value Mixer.Debug.MPI F # default value DM.NumberPulay 2 # default value @@ -312,12 +312,12 @@ DM.KickMixingWeight 0.5000000000 # default value SCF.LinearMixingAfterPulay F # default value SCF.MixingWeightAfterPulay 0.2500000000 # default value SCF.Mixer.History 6 -SCF.Mixer.Weight 0.1000000000 +SCF.Mixer.Weight 0.1000000000 SCF.Mixer.Kick 20 SCF.Mixer.Kick.Weight 0.5000000000 # default value SCF.Mixer.Restart 0 # default value SCF.Mixer.Restart.Save 1 # default value -SCF.Mixer.Method Pulay +SCF.Mixer.Method Pulay SCF.Mixer.Variant original # default value SCF.Mixer.Linear.After -1 # default value SCF.Mixer.Linear.After.Weight 0.2500000000 # default value @@ -460,10 +460,10 @@ TimeReversalSymmetryForKpoints F # default value #:defined? TS.kgrid.File F LUA.Interactive F # default value LUA.Script # default value -AtomicCoordinatesFormat Fractional +AtomicCoordinatesFormat Fractional AtomCoorFormatOut Fractional # default value LatticeConstant 1.889726878 Bohr -# above item originally: LatticeConstant 1.000000000 Ang +# above item originally: LatticeConstant 1.000000000 Ang debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value diff --git a/simmetries.txt b/simmetries.txt index 745e814..36444de 100644 --- a/simmetries.txt +++ b/simmetries.txt @@ -5,16 +5,16 @@ The shape of the Hamiltonian and the Greens function is 84x84. k loop: 1% 1/100 [00:00<01:34, 1.05it/s] k loop: 2% 2/100 [00:01<00:57, 1.71it/s] k loop: 3% 3/100 [00:01<00:44, 2.17it/s] k loop: 4% 4/100 [00:01<00:38, 2.51it/s] k loop: 5% 5/100 [00:02<00:35, 2.71it/s] k loop: 6% 6/100 [00:02<00:33, 2.83it/s] k loop: 7% 7/100 [00:02<00:31, 2.92it/s] k loop: 8% 8/100 [00:03<00:30, 2.98it/s] k loop: 9% 9/100 [00:03<00:29, 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############################### GROGU OUTPUT ################################### ================================================================================ -Input file: +Input file: Not yet specified. Number of nodes in the parallel cluster: 4 ================================================================================ -Cell [Ang]: +Cell [Ang]: [[ 3.79100000e+00 0.00000000e+00 0.00000000e+00] [-1.89550000e+00 3.28310231e+00 0.00000000e+00] [ 1.25954923e-15 2.18160327e-15 2.05700000e+01]] ================================================================================ -DFT axis: +DFT axis: [0 0 1] Quantization axis and perpendicular rotation directions: [1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])] @@ -29,7 +29,7 @@ Ebot: -30 Eset: 50 Esetp: 1000 ================================================================================ -Atomic informations: +Atomic informations: Not yet specified. @@ -105,7 +105,7 @@ DMI: [ 0.31014172 0.23111069 -0.03120608 4.2460402 -0.09698692] Symmetric-anisotropy: [6.19497698 4.23351577 6.50855465] ================================================================================ -Runtime information: +Runtime information: Total runtime: 38.489369708 -------------------------------------------------------------------------------- Initial setup: 0.141595916 diff --git a/src/grogu/useful.py b/src/grogu/useful.py index 227faff..613dbf3 100644 --- a/src/grogu/useful.py +++ b/src/grogu/useful.py @@ -223,7 +223,8 @@ def calculate_exchange_tensor(pair): J_ii = np.array([o2[-1], o3[0], o1[0]]) # xx, yy, zz J_S = -0.5 * np.array([o3[1] + o3[2], o2[1] + o2[1], o1[1] + o1[2]]) # yz, zx, xy D = 0.5 * np.array([o1[1] - o1[2], o2[2] - o2[1], o3[1] - o3[2]]) # x, y, z - return J_ii.sum() / 3, D, np.concatenate([J_ii[:2] - J_ii.sum()/3, J_S]).flatten() + return J_ii.sum() / 3, D, np.concatenate([J_ii[:2] - J_ii.sum() / 3, J_S]).flatten() + def print_atomic_indices(pair, magnetic_entities, dh): atomic_indices = "" @@ -231,17 +232,27 @@ def print_atomic_indices(pair, magnetic_entities, dh): if "l" not in atoms.keys(): atoms["l"] = "all" if isinstance(atoms["atom"], int): - atomic_indices += f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})" + atomic_indices += ( + f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})" + ) if isinstance(atoms, list): - atomic_indices += [f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" for atom in atoms["atom"]] + atomic_indices += [ + f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" + for atom in atoms["atom"] + ] atoms = magnetic_entities[pair["aj"]] if "l" not in atoms.keys(): atoms["l"] = "all" atomic_indices += " " if isinstance(atoms["atom"], int): - atomic_indices += f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})" + atomic_indices += ( + f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})" + ) if isinstance(atoms, list): - atomic_indices += [f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" for atom in atoms["atom"]] + atomic_indices += [ + f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" + for atom in atoms["atom"] + ] atomic_indices += f" {pair['Ruc']} d [Ang] Not yet." - return atomic_indices \ No newline at end of file + return atomic_indices diff --git a/test.py b/test.py index 2a5d9c5..766b8cd 100644 --- a/test.py +++ b/test.py @@ -1,27 +1,28 @@ import os from sys import stdout -from tqdm import tqdm from timeit import default_timer as timer +from tqdm import tqdm + os.environ["OMP_NUM_THREADS"] = "1" # export OMP_NUM_THREADS=4 os.environ["OPENBLAS_NUM_THREADS"] = "1" # export OPENBLAS_NUM_THREADS=4 os.environ["MKL_NUM_THREADS"] = "1" # export MKL_NUM_THREADS=6 os.environ["VECLIB_MAXIMUM_THREADS"] = "1" # export VECLIB_MAXIMUM_THREADS=4 os.environ["NUMEXPR_NUM_THREADS"] = "1" # export NUMEXPR_NUM_THREADS=6 +import warnings + import numpy as np import sisl -from grogu.useful import * from mpi4py import MPI from numpy.linalg import inv -import warnings + +from grogu.useful import * start_time = timer() # this cell mimicks an input file -fdf = sisl.get_sile( - "./lat3_791/Fe3GeTe2.fdf" -) +fdf = sisl.get_sile("./lat3_791/Fe3GeTe2.fdf") # this information needs to be given at the input!! scf_xcf_orientation = np.array([0, 0, 1]) # z # list of reference directions for around which we calculate the derivatives @@ -35,22 +36,22 @@ ref_xcf_orientations = [ ] # human readable definition of magnetic entities -#magnetic_entities = [ +# magnetic_entities = [ # dict(atom=0, ), # dict(atom=1, ), # dict(atom=2, ), # dict(atom=3, l=2), # dict(atom=4, l=2), # dict(atom=5, l=2), -#] -#pairs = [ +# ] +# pairs = [ # dict(ai=3, aj=4, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV # dict(ai=3, aj=5, Ruc=np.array([0, 0, 0])), # these should all be around -41.9 in the isotropic part # dict(ai=4, aj=5, Ruc=np.array([0, 0, 0])), # dict(ai=3, aj=0, Ruc=np.array([0, 0, 0])), # dict(ai=3, aj=1, Ruc=np.array([0, 0, 0])), # dict(ai=3, aj=2, Ruc=np.array([0, 0, 0])), -#] +# ] magnetic_entities = [ dict(atom=3, l=2), dict(atom=4, l=2), @@ -60,7 +61,9 @@ magnetic_entities = [ # pair information pairs = [ dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV - dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])), # these should all be around -41.9 in the isotropic part + dict( + ai=0, aj=2, Ruc=np.array([0, 0, 0]) + ), # these should all be around -41.9 in the isotropic part dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])), dict(ai=0, aj=1, Ruc=np.array([-1, 0, 0])), dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])), @@ -89,15 +92,17 @@ root_node = 0 if rank == root_node: print("Number of nodes in the parallel cluster: ", size) -simulation_parameters = dict(path="Not yet specified.", - scf_xcf_orientation=scf_xcf_orientation, - ref_xcf_orientations=ref_xcf_orientations, - kset=kset, - kdirs=kdirs, - ebot=ebot, - eset=eset, - esetp=esetp, - parallel_size=size) +simulation_parameters = dict( + path="Not yet specified.", + scf_xcf_orientation=scf_xcf_orientation, + ref_xcf_orientations=ref_xcf_orientations, + kset=kset, + kdirs=kdirs, + ebot=ebot, + eset=eset, + esetp=esetp, + parallel_size=size, +) # digestion of the input # read in hamiltonian @@ -265,7 +270,7 @@ site_and_pair_dictionaries_time = timer() kset = make_kset(dirs=kdirs, NUMK=kset) # generate k space sampling wkset = np.ones(len(kset)) / len(kset) # generate weights for k points kpcs = np.array_split(kset, size) # split the k points based on MPI size -kpcs[root_node] = tqdm(kpcs[root_node], desc='k loop', file=stdout) +kpcs[root_node] = tqdm(kpcs[root_node], desc="k loop", file=stdout) k_set_time = timer() @@ -411,63 +416,100 @@ if rank == root_node: end_time = timer() - print("############################### GROGU OUTPUT ###################################") - print("================================================================================") + print( + "############################### GROGU OUTPUT ###################################" + ) + print( + "================================================================================" + ) print("Input file: ") print(simulation_parameters["path"]) - print("Number of nodes in the parallel cluster: ", simulation_parameters["parallel_size"]) - print("================================================================================") + print( + "Number of nodes in the parallel cluster: ", + simulation_parameters["parallel_size"], + ) + print( + "================================================================================" + ) try: print("Cell [Ang]: ") print(simulation_parameters["geom"].cell) except: print("Geometry could not be read.") - print("================================================================================") + print( + "================================================================================" + ) print("DFT axis: ") print(simulation_parameters["scf_xcf_orientation"]) print("Quantization axis and perpendicular rotation directions:") for ref in ref_xcf_orientations: print(ref["o"], " --» ", ref["vw"]) - print("================================================================================") + print( + "================================================================================" + ) print("number of k points: ", simulation_parameters["kset"]) print("k point directions: ", simulation_parameters["kdirs"]) - print("================================================================================") + print( + "================================================================================" + ) print("Parameters for the contour integral:") print("Ebot: ", simulation_parameters["ebot"]) print("Eset: ", simulation_parameters["eset"]) print("Esetp: ", simulation_parameters["esetp"]) - print("================================================================================") + print( + "================================================================================" + ) print("Atomic informations: ") print("") print("") print("Not yet specified.") print("") print("") - print("================================================================================") + print( + "================================================================================" + ) print("Exchange [meV]") - print("--------------------------------------------------------------------------------") + print( + "--------------------------------------------------------------------------------" + ) print("Atom1 Atom2 [i j k] d [Ang]") - print("--------------------------------------------------------------------------------") + print( + "--------------------------------------------------------------------------------" + ) for pair in pairs: J_iso, J_S, D = calculate_exchange_tensor(pair) J_iso = J_iso * sisl.unit_convert("eV", "meV") J_S = J_S * sisl.unit_convert("eV", "meV") D = D * sisl.unit_convert("eV", "meV") - + print(print_atomic_indices(pair, magnetic_entities, dh)) print("Isotropic: ", J_iso) print("DMI: ", D) print("Symmetric-anisotropy: ", J_S) print("") - - print("================================================================================") + + print( + "================================================================================" + ) print("Runtime information: ") print("Total runtime: ", end_time - start_time) - print("--------------------------------------------------------------------------------") + print( + "--------------------------------------------------------------------------------" + ) print("Initial setup: ", setup_time - start_time) - print(f"Hamiltonian conversion and XC field extraction: {H_and_XCF_time - setup_time:.3f} s") - print(f"Pair and site datastructure creatrions: {site_and_pair_dictionaries_time - H_and_XCF_time:.3f} s") - print(f"k set cration and distribution: {k_set_time - site_and_pair_dictionaries_time:.3f} s") + print( + f"Hamiltonian conversion and XC field extraction: {H_and_XCF_time - setup_time:.3f} s" + ) + print( + f"Pair and site datastructure creatrions: {site_and_pair_dictionaries_time - H_and_XCF_time:.3f} s" + ) + print( + f"k set cration and distribution: {k_set_time - site_and_pair_dictionaries_time:.3f} s" + ) print(f"Rotating XC potential: {reference_rotations_time - k_set_time:.3f} s") - print(f"Greens function inversion: {green_function_inversion_time - reference_rotations_time:.3f} s") - print(f"Calculate energies and magnetic components: {end_time - green_function_inversion_time:.3f} s") + print( + f"Greens function inversion: {green_function_inversion_time - reference_rotations_time:.3f} s" + ) + print( + f"Calculate energies and magnetic components: {end_time - green_function_inversion_time:.3f} s" + )