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Commit c463574d authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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removing annotate file

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...@@ -10,6 +10,7 @@ syntax: glob ...@@ -10,6 +10,7 @@ syntax: glob
*.bk *.bk
*.swp *.swp
.DS_Store .DS_Store
*.annotate
# logging files # logging files
detailed.log detailed.log
......
test/examples/ferroSO/INFO.OUT.annotate deleted 100644 → 0
+ 0
− 1111
View file @ 89b1248b
# 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|| EXCITING CARBON started =
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|
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|
parser_exciting.py:0313 header no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 input p_start|| Starting initialization +
parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 coverageIgnore g_ign|
parser_exciting.py:0193 UNNAMED p_start| Lattice vectors (cartesian) :
parser_exciting.py:0193 UNNAMED p_start| 2.6000000000 2.6000000000 -2.6000000000
parser_exciting.py:0193 UNNAMED p_start| 2.6000000000 -2.6000000000 2.6000000000
parser_exciting.py:0193 UNNAMED p_start| -2.6000000000 2.6000000000 2.6000000000
parser_exciting.py:0193 coverageIgnore g_ign|
parser_exciting.py:0199 UNNAMED p_start| Reciprocal lattice vectors (cartesian) :
parser_exciting.py:0199 UNNAMED p_start| 1.2083048668 1.2083048668 0.0000000000
parser_exciting.py:0199 UNNAMED p_start| 1.2083048668 0.0000000000 1.2083048668
parser_exciting.py:0199 UNNAMED p_start| 0.0000000000 1.2083048668 1.2083048668
parser_exciting.py:0199 coverageIgnore g_ign|
parser_exciting.py:0201 UNNAMED p_start| Unit cell volume : 70.3040000000
parser_exciting.py:0202 UNNAMED p_start| Brillouin zone volume : 3.5282517843
parser_exciting.py:0202 coverageIgnore g_ign|
parser_exciting.py:0209 UNNAMED p_start| Species : 1 (Fe)
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| muffin-tin radius : 2.00000000
parser_exciting.py:0206 UNNAMED p_start| # of radial points in muffin-tin : 350
parser_exciting.py:0206 coverageIgnore g_ign|
parser_exciting.py:0209 UNNAMED start| atomic positions (lattice) :
parser_exciting.py:0209 UNNAMED p_start| 1 : 0.00000000 0.00000000 0.00000000
parser_exciting.py:0209 coverageIgnore g_ign|
parser_exciting.py:0212 UNNAMED p_start| Total number of atoms per unit cell : 1
parser_exciting.py:0212 coverageIgnore g_ign|
parser_exciting.py:0213 UNNAMED start| Spin treatment : spin-polarised
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|
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|
parser_exciting.py:0214 UNNAMED p_start| k-point grid : 8 8 8
parser_exciting.py:0216 UNNAMED p_start| Total number of k-points : 29
parser_exciting.py:0216 UNNAMED no| k-point set is reduced with crystal symmetries
parser_exciting.py:0216 coverageIgnore g_ign|
parser_exciting.py:0217 UNNAMED p_start| R^MT_min * |G+k|_max (rgkmax) : 8.00000000
parser_exciting.py:0217 UNNAMED no| Species with R^MT_min : 1 (Fe)
parser_exciting.py:0218 UNNAMED p_start| Maximum |G+k| for APW functions : 4.00000000
parser_exciting.py:0219 UNNAMED p_start| Maximum |G| for potential and density : 12.00000000
parser_exciting.py:0219 coverageIgnore g_ign|
parser_exciting.py:0220 UNNAMED p_start| G-vector grid sizes : 18 18 18
parser_exciting.py:0221 UNNAMED p_start| Total number of G-vectors : 2093
parser_exciting.py:0221 coverageIgnore g_ign|
parser_exciting.py:0224 UNNAMED start| Maximum angular momentum used for
parser_exciting.py:0224 UNNAMED p_start| APW functions : 8
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|
parser_exciting.py:0226 UNNAMED p_start| Total nuclear charge : -26.00000000
parser_exciting.py:0227 UNNAMED p_start| Total electronic charge : 26.00000000
parser_exciting.py:0228 UNNAMED p_start| Total core charge : 10.00000000
parser_exciting.py:0229 UNNAMED p_start| Total valence charge : 16.00000000
parser_exciting.py:0229 coverageIgnore g_ign|
parser_exciting.py:0231 UNNAMED p_start| Number of empty states : 10
parser_exciting.py:0232 UNNAMED p_start| Total number of valence states : 38
parser_exciting.py:0232 coverageIgnore g_ign|
parser_exciting.py:0233 UNNAMED p_start| Maximum Hamiltonian size : 96
parser_exciting.py:0234 UNNAMED p_start| Maximum number of plane-waves : 83
parser_exciting.py:0235 UNNAMED p_start| Total number of local-orbitals : 13
parser_exciting.py:0235 coverageIgnore g_ign|
parser_exciting.py:0237 UNNAMED p_start| Exchange-correlation type : 22
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|
parser_exciting.py:0238 UNNAMED p_start| Smearing scheme : Gaussian
parser_exciting.py:0239 UNNAMED p_start| Smearing width : 0.01000000
parser_exciting.py:0239 coverageIgnore g_ign|
parser_exciting.py:0240 UNNAMED p_start| Using multisecant Broyden potential mixing
parser_exciting.py:0240 coverageIgnore g_ign|
parser_exciting.py:0240 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 input p_end|| Ending initialization +
parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 coverageIgnore g_ign|
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|
parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0313 ation iteration p_start|| Self-consistent loop started +
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|
parser_exciting.py:0313 coverageIgnore g_ign|
parser_exciting.py:0313 ation iteration no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 1 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1266.75544961
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.46406375
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1291.01414344
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2503.24799722
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.13444941
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38714642
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 69.41296454
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.94882247
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| total charge in muffin-tins : 24.05117753
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 13.27
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0273 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 2 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.05351605
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.43334333
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1289.16140266
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.49090557
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.33620665
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38780649
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 71.78511387
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.82627869
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| total charge in muffin-tins : 24.17372131
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 27.27
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.331159E-01 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 4.29807 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.136220E-01 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 3 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.48226210
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.42773813
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.92772922
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.66685006
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.35535498
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38778628
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 69.55643223
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81399000
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| total charge in muffin-tins : 24.18601000
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 41.46
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.254169E-01 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.428746 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.130797E-02 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 4 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.44072905
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41907016
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.79811095
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.49269926
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.36011611
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38602463
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 38.21626960
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.82292269
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| total charge in muffin-tins : 24.17707731
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 55.57
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.317475E-02 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.415331E-01 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.179750E-02 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 5 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.79916503
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41739459
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.67078395
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.69557457
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.38925613
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38511828
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 31.14831327
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81119235
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| total charge in muffin-tins : 24.18880765
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 69.66
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.254186E-02 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.358436 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.141657E-02 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 6 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.63875973
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41720518
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76510779
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62658989
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39321985
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38405778
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.29334803
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81554048
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| total charge in muffin-tins : 24.18445952
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 83.68
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.276958E-03 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.160405 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.105341E-02 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 7 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.69081382
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41683794
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.74099952
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.65173759
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39600202
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38407373
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.55395465
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81367914
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| total charge in muffin-tins : 24.18632086
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 98.41
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.650412E-03 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.520541E-01 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.235576E-03 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 8 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64379954
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41684604
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76289654
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62812809
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39457233
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38399566
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.10774453
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81509436
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| total charge in muffin-tins : 24.18490564
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 118.04
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.287302E-04 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.470143E-01 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.151857E-03 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 9 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64223729
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41696722
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76363858
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62757167
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39429066
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38401354
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.20605152
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81516782
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| total charge in muffin-tins : 24.18483218
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 136.01
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.190491E-04 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.156224E-02 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.164283E-04 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 10 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64394874
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41698676
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76299226
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62859553
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39432711
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38401836
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.23178097
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81512267
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| total charge in muffin-tins : 24.18487733
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 154.81
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.668217E-05 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.171145E-02 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.513363E-05 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 11 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64357726
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41700504
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76310283
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62838200
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39427686
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402123
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.25081925
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81513411
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| total charge in muffin-tins : 24.18486589
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 171.51
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.166983E-05 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.371482E-03 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.320718E-05 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 12 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64336092
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701243
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76317843
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62826284
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39425429
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402222
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.25749116
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514166
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| total charge in muffin-tins : 24.18485834
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 185.76
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.109722E-05 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.216334E-03 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.127473E-05 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 13 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64339388
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701512
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76316400
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62828489
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39425027
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402272
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26076615
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514143
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| total charge in muffin-tins : 24.18485857
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 199.88
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.531926E-06 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.329577E-04 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.424361E-06 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 14 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64343169
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701649
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314896
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830853
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424911
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402301
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26262128
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514051
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| total charge in muffin-tins : 24.18485949
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 213.89
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.530244E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.378105E-04 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.243743E-06 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 15 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64341746
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701703
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76315229
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62829914
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424752
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402309
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26315117
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514099
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| total charge in muffin-tins : 24.18485901
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 228.08
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.169242E-06 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.142329E-04 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.989976E-07 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 16 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64343207
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701753
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314715
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830887
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424716
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402319
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26382348
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514062
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| total charge in muffin-tins : 24.18485938
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 242.20
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.743202E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.146096E-04 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.892957E-07 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 17 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342376
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701760
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314976
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830356
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424677
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402319
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26383687
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514084
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| total charge in muffin-tins : 24.18485916
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 256.33
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.554303E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.830837E-05 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.249115E-07 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 18 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342595
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701775
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314887
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830509
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424651
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402322
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26403535
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514083
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| total charge in muffin-tins : 24.18485917
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 270.43
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.112826E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.219366E-05 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.272097E-07 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 19 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342563
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701777
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314892
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830487
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424646
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402322
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26405761
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514084
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| total charge in muffin-tins : 24.18485916
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 284.50
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.165129E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.324016E-06 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.335814E-08 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 20 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342364
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701778
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314949
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830364
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424626
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402323
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26407994
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514095
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| total charge in muffin-tins : 24.18485905
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 298.58
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.433272E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.199148E-05 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.137431E-07 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 21 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342528
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701780
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314899
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830467
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424637
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402323
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26409465
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514086
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| total charge in muffin-tins : 24.18485914
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 312.70
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.198928E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.164224E-05 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.857162E-08 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 22 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342325
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701780
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314962
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830341
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424623
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402323
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26409342
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514096
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| total charge in muffin-tins : 24.18485904
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 326.83
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.484997E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.203138E-05 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.994384E-08 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 23 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342752
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701782
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314826
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830605
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424650
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402323
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26411345
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514076
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| total charge in muffin-tins : 24.18485924
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 340.92
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.122868E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.426993E-05 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.203551E-07 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 24 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342626
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701782
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314865
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830528
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424640
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402323
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26411536
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514082
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| total charge in muffin-tins : 24.18485918
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 354.95
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.584095E-08 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.125586E-05 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.659101E-08 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 25 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342619
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701782
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314866
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830522
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424640
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402323
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26411497
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514082
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| total charge in muffin-tins : 24.18485918
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 369.04
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.724505E-08 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.693572E-07 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.400332E-09 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign|
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|| SCF iteration number : 26 +
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start| Total energy : -1271.64342530
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start| Fermi energy : 0.41701782
parser_exciting.py:0254 UNNAMED p_start| Kinetic energy : 1288.76314893
parser_exciting.py:0255 UNNAMED p_start| Coulomb energy : -2505.62830469
parser_exciting.py:0256 UNNAMED p_start| Exchange energy : -53.39424631
parser_exciting.py:0257 UNNAMED p_start| Correlation energy : -1.38402324
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26411999
parser_exciting.py:0268 coverageIgnore g_ign|
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start| interstitial : 1.81514087
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| total charge in muffin-tins : 24.18485913
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|
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|
parser_exciting.py:0273 UNNAMED p_start| Wall time (seconds) : 389.46
parser_exciting.py:0273 coverageIgnore g_ign|
parser_exciting.py:0274 UNNAMED p_start| RMS change in effective potential (target) : 0.189765E-07 ( 0.100000E-05)
parser_exciting.py:0275 UNNAMED p_start| Absolute change in total energy (target) : 0.890524E-06 ( 0.100000E-05)
parser_exciting.py:0276 UNNAMED p_start| Charge distance (target) : 0.569747E-08 ( 0.100000E-04)
parser_exciting.py:0276 coverageIgnore g_ign| 
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|| Convergence targets achieved. Performing final SCF iteration +
parser_exciting.py:0301 inal_quantities no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0282 UNNAMED p_start| Total energy : -1271.64342570
parser_exciting.py:0282 UNNAMED no| _______________________________________________________________
parser_exciting.py:0283 UNNAMED p_start| Fermi energy : 0.41701782
parser_exciting.py:0284 UNNAMED p_start| Kinetic energy : 1288.76314880
parser_exciting.py:0285 UNNAMED p_start| Coulomb energy : -2505.62830491
parser_exciting.py:0286 UNNAMED p_start| Exchange energy : -53.39424636
parser_exciting.py:0287 UNNAMED p_start| Correlation energy : -1.38402323
parser_exciting.py:0287 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0287 coverageIgnore g_ign|
parser_exciting.py:0297 UNNAMED p_start| DOS at Fermi energy (states/Ha/cell) : 26.26411493
parser_exciting.py:0297 coverageIgnore g_ign|
parser_exciting.py:0297 UNNAMED no| Electron charges :
parser_exciting.py:0297 UNNAMED no| core : 10.00000000
parser_exciting.py:0298 UNNAMED p_start| core leakage : 0.00000000
parser_exciting.py:0298 UNNAMED no| valence : 16.00000000
parser_exciting.py:0299 UNNAMED p_start| interstitial : 1.81514085
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| total charge in muffin-tins : 24.18485915
parser_exciting.py:0300 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0300 coverageIgnore g_ign|
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|
parser_exciting.py:0300 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0301 inal_quantities p_end|| Self-consistent loop stopped +
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|
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|
parser_exciting.py:0301 inal_quantities no| Total time spent (seconds) : 399.03
parser_exciting.py:0301 coverageIgnore g_ign|
parser_exciting.py:0301 inal_quantities no|================================================================================
parser_exciting.py:0301 inal_quantities no|| EXCITING CARBON stopped =
parser_exciting.py:0301 inal_quantities no|================================================================================
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