From 17ab0227d1d40d495f211df05f1b09b88a344262 Mon Sep 17 00:00:00 2001 From: Leonid Pourovskii Date: Mon, 31 Mar 2014 19:17:05 +0200 Subject: [PATCH] small changes in doc --- doc/Ce-HI.rst | 6 +++--- doc/Ce_DOS.png | Bin 17175 -> 6414 bytes doc/LDADMFTmain.rst | 10 +++++----- doc/analysis.rst | 13 +++++++------ 4 files changed, 15 insertions(+), 14 deletions(-) diff --git a/doc/Ce-HI.rst b/doc/Ce-HI.rst index 143dde5f..8df4014e 100644 --- a/doc/Ce-HI.rst +++ b/doc/Ce-HI.rst @@ -142,15 +142,15 @@ where `-qdmft` flag turns on LDA+DMFT calculations with :program:`Wien2k`. We us After calculations are done we may check the value of correlational ('Hubbard') energy correction to the total energy:: >grep HUBBARD Ce-gamma.scf|tail -n 1 - HUBBARD ENERGY(included in SUM OF EIGENVALUES): -0.012875 + HUBBARD ENERGY(included in SUM OF EIGENVALUES): -0.220501 and the band("kinetic") energy with DMFT correction:: >grep DMFT Ce-gamma.scf |tail -n 1 - KINETIC ENERGY with DMFT correction: -3.714346 + KINETIC ENERGY with DMFT correction: -5.337286 as well as the convergence in total energy:: - + >grep :ENE Ce-gamma.scf |tail -n 5 :ENE : ********** TOTAL ENERGY IN Ry = -17717.554865 :ENE : ********** TOTAL ENERGY IN Ry = -17717.554577 diff --git a/doc/Ce_DOS.png b/doc/Ce_DOS.png index 45deadd4e7b48b20e67dc4b1dfeedb2f99e3e6f8..fba780da37fdcd6e0b136421fea2075be5441fb1 100644 GIT binary patch literal 6414 zcmYjW2{=^W-$$hoX|YC%P)V{^vQ#M9B1YU$35B_aVJu@QWlQq6Z=qz#GRZb~#=d09 zSVGo2!$_3nk|nagx8Lvoyzl!w=RW72d%n;2obUI1&gXv4z2Ucvu5)t=bF#3oaO>UB 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