From c463574d5afc38a6f0ee2993e6798991cc930538 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de> Date: Thu, 27 Oct 2016 20:05:44 +0200 Subject: [PATCH] removing annotate file --- .gitignore | 1 + test/examples/ferroSO/INFO.OUT.annotate | 1111 ----------------------- 2 files changed, 1 insertion(+), 1111 deletions(-) delete mode 100644 test/examples/ferroSO/INFO.OUT.annotate diff --git a/.gitignore b/.gitignore index a6cb8b6..7151c2a 100644 --- a/.gitignore +++ b/.gitignore @@ -10,6 +10,7 @@ syntax: glob *.bk *.swp .DS_Store +*.annotate # logging files detailed.log diff --git a/test/examples/ferroSO/INFO.OUT.annotate b/test/examples/ferroSO/INFO.OUT.annotate deleted file mode 100644 index 1a6af7b..0000000 --- a/test/examples/ferroSO/INFO.OUT.annotate +++ /dev/null @@ -1,1111 +0,0 @@ -# this file contains ANSI colors; use 'less -R' to view it - parser_exciting.py:0313 root matcher no|================================================================================ - parser_exciting.py:0313 header p_start|[7m| EXCITING [31mCARBON[39;49m started =[27m[0m - parser_exciting.py:0313 header no|| version hash id: = - parser_exciting.py:0313 header no|| = - parser_exciting.py:0313 header no|| Date (DD-MM-YYYY) : 01-09-2016 = - parser_exciting.py:0313 header no|| Time (hh:mm:ss) : 17:32:02 = - parser_exciting.py:0313 header no|| = - parser_exciting.py:0313 header no|| All units are atomic (Hartree, Bohr, etc.) = - parser_exciting.py:0313 header no|================================================================================ - parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0313 header no|******************************************************************************** - parser_exciting.py:0313 header no|| Ground-state run starting from atomic densities * - parser_exciting.py:0313 header no|******************************************************************************** - parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0313 header no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0240 input p_start|[7m| Starting initialization[27m +[0m - parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0193 UNNAMED p_start|[7m Lattice vectors (cartesian) :[27m[0m - parser_exciting.py:0193 UNNAMED p_start|[7m [31m2.6000000000[39;49m [31m2.6000000000[39;49m [31m-2.6000000000[39;49m[27m[0m - parser_exciting.py:0193 UNNAMED p_start|[7m [31m2.6000000000[39;49m [31m-2.6000000000[39;49m [31m2.6000000000[39;49m[27m[0m - parser_exciting.py:0193 UNNAMED p_start|[7m [31m-2.6000000000[39;49m [31m2.6000000000[39;49m [31m2.6000000000[39;49m[27m[0m - parser_exciting.py:0193 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0199 UNNAMED p_start|[7m Reciprocal lattice vectors (cartesian) :[27m[0m - parser_exciting.py:0199 UNNAMED p_start|[7m [31m1.2083048668[39;49m [31m1.2083048668[39;49m [31m0.0000000000[39;49m[27m[0m - parser_exciting.py:0199 UNNAMED p_start|[7m [31m1.2083048668[39;49m [31m0.0000000000[39;49m [31m1.2083048668[39;49m[27m[0m - parser_exciting.py:0199 UNNAMED p_start|[7m [31m0.0000000000[39;49m [31m1.2083048668[39;49m [31m1.2083048668[39;49m[27m[0m - parser_exciting.py:0199 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0201 UNNAMED p_start|[7m Unit cell volume : [31m70.3040000000[39;49m[27m[0m - parser_exciting.py:0202 UNNAMED p_start|[7m Brillouin zone volume : [31m3.5282517843[39;49m[27m[0m - parser_exciting.py:0202 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0209 UNNAMED p_start|[7m Species : 1 ([31mFe[39;49m)[27m[0m - parser_exciting.py:0209 UNNAMED no| parameters loaded from : Fe.xml - parser_exciting.py:0209 UNNAMED no| name : iron - parser_exciting.py:0209 UNNAMED no| nuclear charge : -26.00000000 - parser_exciting.py:0209 UNNAMED no| electronic charge : 26.00000000 - parser_exciting.py:0209 UNNAMED no| atomic mass : 101799.20740000 - parser_exciting.py:0205 UNNAMED p_start|[7m muffin-tin radius : [31m2.00000000[39;49m[27m[0m - parser_exciting.py:0206 UNNAMED p_start|[7m # of radial points in muffin-tin : [31m350[39;49m[27m[0m - parser_exciting.py:0206 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0209 UNNAMED start|[7m atomic positions (lattice) :[27m[0m - parser_exciting.py:0209 UNNAMED p_start|[7m [31m1[39;49m : [31m0.00000000[39;49m [31m0.00000000[39;49m [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0209 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0212 UNNAMED p_start|[7m Total number of atoms per unit cell : [31m1[39;49m[27m[0m - parser_exciting.py:0212 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0213 UNNAMED start|[7m Spin treatment : [31mspin-polarised[39;49m[27m[0m - parser_exciting.py:0213 UNNAMED no| Global magnetic field (cartesian) : 0.00000000 0.00000000 -4.00000000 - parser_exciting.py:0213 UNNAMED no| collinear magnetisation in z-direction - parser_exciting.py:0213 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0213 UNNAMED no| Number of Bravais lattice symmetries : 48 - parser_exciting.py:0213 UNNAMED no| Number of crystal symmetries : 48 - parser_exciting.py:0213 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0214 UNNAMED p_start|[7m k-point grid : [31m8[39;49m [31m8[39;49m [31m8[39;49m[27m[0m - parser_exciting.py:0216 UNNAMED p_start|[7m Total number of k-points : [31m29[39;49m[27m[0m - parser_exciting.py:0216 UNNAMED no| k-point set is reduced with crystal symmetries - parser_exciting.py:0216 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0217 UNNAMED p_start|[7m R^MT_min * |G+k|_max (rgkmax) : [31m8.00000000[39;49m[27m[0m - parser_exciting.py:0217 UNNAMED no| Species with R^MT_min : 1 (Fe) - parser_exciting.py:0218 UNNAMED p_start|[7m Maximum |G+k| for APW functions : [31m4.00000000[39;49m[27m[0m - parser_exciting.py:0219 UNNAMED p_start|[7m Maximum |G| for potential and density : [31m12.00000000[39;49m[27m[0m - parser_exciting.py:0219 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0220 UNNAMED p_start|[7m G-vector grid sizes : [31m18[39;49m [31m18[39;49m [31m18[39;49m[27m[0m - parser_exciting.py:0221 UNNAMED p_start|[7m Total number of G-vectors : [31m2093[39;49m[27m[0m - parser_exciting.py:0221 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0224 UNNAMED start|[7m Maximum angular momentum used for[27m[0m - parser_exciting.py:0224 UNNAMED p_start|[7m APW functions : [31m8[39;49m[27m[0m - parser_exciting.py:0224 UNNAMED no| computing H and O matrix elements : 8 - parser_exciting.py:0224 UNNAMED no| potential and density : 8 - parser_exciting.py:0224 UNNAMED no| inner part of muffin-tin : 2 - parser_exciting.py:0224 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0226 UNNAMED p_start|[7m Total nuclear charge : [31m-26.00000000[39;49m[27m[0m - parser_exciting.py:0227 UNNAMED p_start|[7m Total electronic charge : [31m26.00000000[39;49m[27m[0m - parser_exciting.py:0228 UNNAMED p_start|[7m Total core charge : [31m10.00000000[39;49m[27m[0m - parser_exciting.py:0229 UNNAMED p_start|[7m Total valence charge : [31m16.00000000[39;49m[27m[0m - parser_exciting.py:0229 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0231 UNNAMED p_start|[7m Number of empty states : [31m10[39;49m[27m[0m - parser_exciting.py:0232 UNNAMED p_start|[7m Total number of valence states : [31m38[39;49m[27m[0m - parser_exciting.py:0232 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0233 UNNAMED p_start|[7m Maximum Hamiltonian size : [31m96[39;49m[27m[0m - parser_exciting.py:0234 UNNAMED p_start|[7m Maximum number of plane-waves : [31m83[39;49m[27m[0m - parser_exciting.py:0235 UNNAMED p_start|[7m Total number of local-orbitals : [31m13[39;49m[27m[0m - parser_exciting.py:0235 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0237 UNNAMED p_start|[7m Exchange-correlation type : [31m22[39;49m[27m[0m - parser_exciting.py:0237 UNNAMED no| PBEsol, Phys. Rev. Lett. 100, 136406 (2008) - parser_exciting.py:0237 UNNAMED no| Generalised gradient approximation (GGA) - parser_exciting.py:0237 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0238 UNNAMED p_start|[7m Smearing scheme : [31mGaussian[39;49m[27m[0m - parser_exciting.py:0239 UNNAMED p_start|[7m Smearing width : [31m0.01000000[39;49m[27m[0m - parser_exciting.py:0239 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0240 UNNAMED p_start|[7m Using [31mmultisecant Broyden [39;49mpotential mixing[27m[0m - parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0240 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0240 input p_end|[7m| Ending initialization[27m +[0m - parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0240 input no|******************************************************************************** - parser_exciting.py:0240 input no|| Groundstate module started * - parser_exciting.py:0240 input no|******************************************************************************** - parser_exciting.py:0240 input no| Output level for this task is set to normal - parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0313 ation iteration p_start|[7m| Self-consistent loop started +[27m[0m - parser_exciting.py:0313 ation iteration no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0313 ation iteration no| Density and potential initialised from atomic data - parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0313 ation iteration no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 1 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1266.75544961[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.46406375[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1291.01414344[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2503.24799722[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.13444941[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38714642[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m69.41296454[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.94882247[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.05117753 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.05117753[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : 0.06786656 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.00191373 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.00191373 - parser_exciting.py:0271 UNNAMED no| total moment : 1.06978029 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m13.27[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 2 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.05351605[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.43334333[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1289.16140266[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.49090557[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.33620665[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38780649[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m71.78511387[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.82627869[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.17372131 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.17372131[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : 0.04166410 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 0.91346456 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 0.91346456 - parser_exciting.py:0271 UNNAMED no| total moment : 0.95512866 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m27.27[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.331159[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m4.2980[31m7[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.136220[31mE-01[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 3 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.48226210[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.42773813[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.92772922[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.66685006[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.35535498[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38778628[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m69.55643223[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81399000[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18601000 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18601000[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : 0.02892807 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 0.93155998 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 0.93155998 - parser_exciting.py:0271 UNNAMED no| total moment : 0.96048804 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m41.46[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.254169[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.42874[31m6[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.130797[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 4 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.44072905[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41907016[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.79811095[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.49269926[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.36011611[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38602463[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m38.21626960[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.82292269[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.17707731 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.17707731[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : 0.01809234 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.48817582 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.48817582 - parser_exciting.py:0271 UNNAMED no| total moment : 1.50626816 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m55.57[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.317475[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.415331[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.179750[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 5 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.79916503[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41739459[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.67078395[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.69557457[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.38925613[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38511828[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m31.14831327[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81119235[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18880765 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18880765[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : 0.01087808 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.73441378 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.73441378 - parser_exciting.py:0271 UNNAMED no| total moment : 1.74529186 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m69.66[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.254186[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.35843[31m6[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.141657[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 6 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.63875973[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41720518[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76510779[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62658989[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39321985[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38405778[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.29334803[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81554048[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18445952 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18445952[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00470519 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.97118680 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.97118680 - parser_exciting.py:0271 UNNAMED no| total moment : 1.96648161 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m83.68[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.276958[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.16040[31m5[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.105341[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 7 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.69081382[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41683794[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.74099952[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.65173759[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39600202[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38407373[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.55395465[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81367914[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18632086 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18632086[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00708486 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.97050452 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.97050452 - parser_exciting.py:0271 UNNAMED no| total moment : 1.96341966 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m98.41[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.650412[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.520541[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.235576[31mE-03[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 8 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64379954[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41684604[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76289654[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62812809[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39457233[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38399566[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.10774453[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81509436[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18490564 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18490564[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00924425 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98610820 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98610820 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97686394 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m118.04[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.287302[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.470143[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.151857[31mE-03[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 9 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64223729[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41696722[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76363858[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62757167[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39429066[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38401354[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.20605152[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81516782[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18483218 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18483218[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00908383 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98220988 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98220988 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97312605 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m136.01[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.190491[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.156224[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.164283[31mE-04[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 10 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64394874[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41698676[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76299226[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62859553[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39432711[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38401836[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.23178097[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81512267[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18487733 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18487733[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911479 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98118212 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98118212 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97206733 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m154.81[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.668217[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.171145[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.513363[31mE-05[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 11 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64357726[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41700504[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76310283[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62838200[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39427686[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402123[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.25081925[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81513411[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18486589 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18486589[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00910696 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98055310 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98055310 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97144615 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m171.51[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.166983[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.371482[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.320718[31mE-05[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 12 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64336092[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701243[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76317843[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62826284[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39425429[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402222[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.25749116[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514166[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485834 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485834[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911034 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98033026 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98033026 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97121992 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m185.76[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.109722[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.216334[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.127473[31mE-05[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 13 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64339388[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701512[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76316400[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62828489[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39425027[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402272[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26076615[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514143[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485857 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485857[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911229 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98022217 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98022217 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97110988 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m199.88[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.531926[31mE-06[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.329577[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.424361[31mE-06[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 14 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64343169[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701649[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314896[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830853[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424911[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402301[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26262128[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514051[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485949 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485949[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911283 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98015994 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98015994 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97104710 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m213.89[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.530244[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.378105[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.243743[31mE-06[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 15 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64341746[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701703[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76315229[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62829914[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424752[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402309[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26315117[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514099[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485901 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485901[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911418 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98014366 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98014366 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97102948 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m228.08[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.169242[31mE-06[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.142329[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.989976[31mE-07[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 16 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64343207[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701753[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314715[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830887[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424716[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402319[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26382348[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514062[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485938 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485938[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911371 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98012103 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98012103 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97100732 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m242.20[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.743202[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.146096[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.892957[31mE-07[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 17 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342376[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701760[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314976[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830356[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424677[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402319[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26383687[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514084[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485916 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485916[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911437 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98012158 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98012158 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97100721 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m256.33[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.554303[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.830837[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.249115[31mE-07[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 18 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342595[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701775[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314887[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830509[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424651[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402322[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26403535[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514083[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485917 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485917[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911416 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011456 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011456 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97100040 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m270.43[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.112826[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.219366[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.272097[31mE-07[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 19 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342563[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701777[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314892[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830487[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424646[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402322[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26405761[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514084[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485916 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485916[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911427 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011396 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011396 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099968 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m284.50[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.165129[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.324016[31mE-06[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.335814[31mE-08[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 20 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342364[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701778[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314949[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830364[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424626[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402323[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26407994[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514095[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485905 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485905[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911428 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011281 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011281 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099853 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m298.58[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.433272[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.199148[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.137431[31mE-07[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 21 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342528[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701780[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314899[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830467[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424637[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402323[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26409465[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514086[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485914 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485914[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911430 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011265 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011265 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099836 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m312.70[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.198928[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.164224[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.857162[31mE-08[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 22 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342325[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701780[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314962[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830341[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424623[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402323[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26409342[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514096[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485904 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485904[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911431 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011244 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011244 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099813 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m326.83[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.484997[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.203138[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.994384[31mE-08[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 23 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342752[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701782[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314826[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830605[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424650[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402323[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26411345[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514076[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485924 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485924[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911429 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011236 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011236 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099807 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m340.92[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.122868[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.426993[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.203551[31mE-07[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 24 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342626[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701782[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314865[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830528[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424640[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402323[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26411536[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514082[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485918 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485918[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911428 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011209 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011209 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099781 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m354.95[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.584095[31mE-08[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.125586[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.659101[31mE-08[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 25 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342619[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701782[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314866[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830522[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424640[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402323[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26411497[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514082[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485918 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485918[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911428 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011211 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011211 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099783 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m369.04[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.724505[31mE-08[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.693572[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.400332[31mE-09[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 26 +[0m - parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64342530[39;49m[27m[0m - parser_exciting.py:0252 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701782[39;49m[27m[0m - parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314893[39;49m[27m[0m - parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830469[39;49m[27m[0m - parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424631[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402324[39;49m[27m[0m - parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26411999[39;49m[27m[0m - parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0268 UNNAMED no| Electron charges : - parser_exciting.py:0268 UNNAMED no| core : 10.00000000 - parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0269 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514087[39;49m[27m[0m - parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485913 - parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485913[39;49m[27m[0m - parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0271 UNNAMED no| Moments : - parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911426 - parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98011173 - parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98011173 - parser_exciting.py:0271 UNNAMED no| total moment : 1.97099747 - parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m389.46[39;49m[27m[0m - parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.189765[31mE-07[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.890524[31mE-06[39;49m[39;49m[27m ( 0.100000E-05)[0m - parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.569747[31mE-08[39;49m[39;49m[27m ( 0.100000E-04)[0m - parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m [27m[0m - parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0276 UNNAMED no|| Convergency criteria checked for the last 2 iterations + - parser_exciting.py:0301 inal_quantities p_start|[7m| Convergence targets achieved. Performing final SCF iteration +[27m[0m - parser_exciting.py:0301 inal_quantities no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0282 UNNAMED p_start|[7m Total energy : [31m-1271.64342570[39;49m[27m[0m - parser_exciting.py:0282 UNNAMED no| _______________________________________________________________ - parser_exciting.py:0283 UNNAMED p_start|[7m Fermi energy : [31m0.41701782[39;49m[27m[0m - parser_exciting.py:0284 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314880[39;49m[27m[0m - parser_exciting.py:0285 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830491[39;49m[27m[0m - parser_exciting.py:0286 UNNAMED p_start|[7m Exchange energy : [31m-53.39424636[39;49m[27m[0m - parser_exciting.py:0287 UNNAMED p_start|[7m Correlation energy : [31m-1.38402323[39;49m[27m[0m - parser_exciting.py:0287 UNNAMED no| No external B-field energy in total energy - parser_exciting.py:0287 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0297 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26411493[39;49m[27m[0m - parser_exciting.py:0297 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0297 UNNAMED no| Electron charges : - parser_exciting.py:0297 UNNAMED no| core : 10.00000000 - parser_exciting.py:0298 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m - parser_exciting.py:0298 UNNAMED no| valence : 16.00000000 - parser_exciting.py:0299 UNNAMED p_start|[7m interstitial : [31m1.81514085[39;49m[27m[0m - parser_exciting.py:0299 UNNAMED no| charge in muffin-tin spheres : - parser_exciting.py:0299 UNNAMED no| atom 1 Fe : 24.18485915 - parser_exciting.py:0300 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485915[39;49m[27m[0m - parser_exciting.py:0300 UNNAMED no| total charge : 26.00000000 - parser_exciting.py:0300 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0300 UNNAMED no| Moments : - parser_exciting.py:0300 UNNAMED no| interstitial : -0.00911428 - parser_exciting.py:0300 UNNAMED no| moment in muffin-tin spheres : - parser_exciting.py:0300 UNNAMED no| atom 1 Fe : 1.98011206 - parser_exciting.py:0300 UNNAMED no| total moment in muffin-tins : 1.98011206 - parser_exciting.py:0300 UNNAMED no| total moment : 1.97099777 - parser_exciting.py:0300 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0300 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0301 inal_quantities p_end|[7m| Self-consistent loop stopped +[27m[0m - parser_exciting.py:0301 inal_quantities no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - parser_exciting.py:0301 inal_quantities no| STATE.OUT is written - parser_exciting.py:0301 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0301 inal_quantities no|******************************************************************************** - parser_exciting.py:0301 inal_quantities no|| Groundstate module stopped * - parser_exciting.py:0301 inal_quantities no|******************************************************************************** - parser_exciting.py:0301 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0301 inal_quantities no| Total time spent (seconds) : 399.03 - parser_exciting.py:0301 coverageIgnore g_ign|[34m[7m[27m[0m - parser_exciting.py:0301 inal_quantities no|================================================================================ - parser_exciting.py:0301 inal_quantities no|| EXCITING CARBON stopped = - parser_exciting.py:0301 inal_quantities no|================================================================================ -- GitLab