INFO.OUT 18.8 KB
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+-----------------------------------------------------------+
| EXCITING Lithium    (18.01.24) started                     |
| version hash id: 8afbd4c3963e94c5e5bd93deefcdf4bc1c2d72bf |
+-----------------------------------------------------------+

Date (YYYY-MM-DD) : 2018-01-24
Time (hh:mm:ss)   : 14:36:28

All units are atomic (Hartree, Bohr, etc.)

+-------------------------------------------------+
| Ground-state run starting from atomic densities |
+-------------------------------------------------+

Lattice vectors :
   5.130000000       5.130000000       0.000000000    
   5.130000000       0.000000000       5.130000000    
   0.000000000       5.130000000       5.130000000    

Reciprocal lattice vectors :
  0.6123962288      0.6123962288     -0.6123962288    
  0.6123962288     -0.6123962288      0.6123962288    
 -0.6123962288      0.6123962288      0.6123962288    

Unit cell volume      :    270.0113940    
Brillouin zone volume :   0.9186657265    

Species :    1 (Si)
 parameters loaded from : Si.xml
 name : silicon
 nuclear charge    :   -14.00000000    
 electronic charge :    14.00000000    
 atomic mass :    51196.73454    
 muffin-tin radius :    2.100000000    
 number of radial points in muffin-tin :    397
 atomic positions (lattice), magnetic fields (Cartesian) :
   1 :   0.00000000  0.00000000  0.00000000	  0.00000000  0.00000000  0.00000000
   2 :   0.25000000  0.25000000  0.25000000	  0.00000000  0.00000000  0.00000000

Total number of atoms per unit cell :    2

Spin treatment :
 spin-unpolarised

Number of Bravais lattice symmetries :   48
Number of crystal symmetries	    :   48

k-point grid :      2     2     2
k-point offset :    0.000000000       0.000000000       0.000000000    
k-point set is reduced with crystal symmetries
Total number of k-points :        3

Smallest muffin-tin radius times maximum |G+k| :    7.000000000    
Species with smallest (or selected) muffin-tin radius :    1 (Si)
Maximum |G+k| for APW functions	     :    3.333333333    
Maximum |G| for potential and density :    12.00000000    
Polynomial order for pseudocharge density :    9

G-vector grid sizes :     30    30    30
Total number of G-vectors :     7799

Maximum angular momentum used for
 APW functions                     :   10
 computing H and O matrix elements :    5
 potential and density             :    6
 inner part of muffin-tin          :    2

Total nuclear charge    :   -28.00000000    
Total core charge       :    20.00000000    
Total valence charge    :    8.000000000    
Total excess charge     :    0.000000000    
Total electronic charge :    28.00000000    

Effective Wigner radius, r_s :    1.320419158    

Number of empty states	      :    5
Total number of valence states :   10

Total number of local-orbitals :   20

Exchange-correlation type :   22
 PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
 Generalised gradient approximation (GGA)

Smearing scheme :
 Gaussian
Smearing width :   0.1000000000E-02

Radial integration step length :    4

Density and potential initialised from atomic data
 Using Multisecant Broyden potential mixing (2)

+------------------------------+
| Self-consistent loop started |
+------------------------------+

+-------------------------+
| Iteration number :    1 |
+-------------------------+

Using advanced method for search of linearization energies

Energies :
 Fermi                       :     0.154732628628    
 sum of eigenvalues          :     -317.501418874    
 electronic kinetic          :      578.834827613    
 core electron kinetic       :      567.704471956    
 Coulomb                     :     -1119.36562176    
 Coulomb potential           :     -843.153555185    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1220.08262787    
 Hartree                     :      188.464536343    
 Madelung                    :     -697.788844171    
 xc potential                :     -53.1826913019    
 exchange                    :     -39.5010441027    
 correlation                 :     -1.25641786536    
 total energy                :     -581.288256118    

Density of states at Fermi energy :   0.6381769700E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4562466636E-02
 valence                     :    8.000000000    
 interstitial                :    3.725620652    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.13718967    
   atom    2                 :    12.13718967    
 total in muffin-tins        :    24.27437935    
 total charge                :    28.00000000    

Time (CPU seconds) :         0.83

+-------------------------+
| Iteration number :    2 |
+-------------------------+

Using advanced method for search of linearization energies

Energies :
 Fermi                       :     0.219332183543    
 sum of eigenvalues          :     -315.138971149    
 electronic kinetic          :      581.199104799    
 core electron kinetic       :      569.341538535    
 Coulomb                     :     -1118.46692497    
 Coulomb potential           :     -843.272635869    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.16615360    
 Hartree                     :      187.446758863    
 Madelung                    :     -696.830607033    
 xc potential                :     -53.0654400797    
 exchange                    :     -39.4108908809    
 correlation                 :     -1.25868747709    
 total energy                :     -577.937398526    

Density of states at Fermi energy :   0.2479907339E-08
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4700219203E-02
 valence                     :    8.000000000    
 interstitial                :    3.889798357    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.05510082    
   atom    2                 :    12.05510082    
 total in muffin-tins        :    24.11020164    
 total charge                :    28.00000000    

RMS change in effective potential (target) :   0.2955148583E-01 (  0.1000000000E-05)
Absolute change in total energy (target)   :    3.350857592     (  0.1000000000E-03)
Charge distance (target)                   :   0.1499248942E-01 (  0.1000000000E-02)

Time (CPU seconds) :         1.15

+-------------------------+
| Iteration number :    3 |
+-------------------------+

Using advanced method for search of linearization energies
REDuction and DMIX in Broyd:    1.0426    0.2000

Energies :
 Fermi                       :     0.216721100320    
 sum of eigenvalues          :     -315.375719160    
 electronic kinetic          :      581.002649942    
 core electron kinetic       :      569.633141275    
 Coulomb                     :     -1118.61737127    
 Coulomb potential           :     -843.296741224    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.44294085    
 Hartree                     :      187.573099811    
 Madelung                    :     -696.969000659    
 xc potential                :     -53.0816278780    
 exchange                    :     -39.4232154515    
 correlation                 :     -1.25855561800    
 total energy                :     -578.296492398    

Density of states at Fermi energy :   0.6320071989E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4659686737E-02
 valence                     :    8.000000000    
 interstitial                :    3.875958114    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.06202094    
   atom    2                 :    12.06202094    
 total in muffin-tins        :    24.12404189    
 total charge                :    28.00000000    

RMS change in effective potential (target) :   0.1832460489E-01 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.3590938718     (  0.1000000000E-03)
Charge distance (target)                   :   0.1259719477E-02 (  0.1000000000E-02)

Time (CPU seconds) :         1.46

+-------------------------+
| Iteration number :    4 |
+-------------------------+

Using advanced method for search of linearization energies
REDuction and DMIX in Broyd:    1.0640    0.2000

Energies :
 Fermi                       :     0.209675935795    
 sum of eigenvalues          :     -315.809046132    
 electronic kinetic          :      580.591998023    
 core electron kinetic       :      569.372098454    
 Coulomb                     :     -1118.83363514    
 Coulomb potential           :     -843.293030006    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.87917980    
 Hartree                     :      187.793074898    
 Madelung                    :     -697.187120136    
 xc potential                :     -53.1080141482    
 exchange                    :     -39.4433839586    
 correlation                 :     -1.25821524100    
 total energy                :     -578.943236316    

Density of states at Fermi energy :   0.6320162550E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4595919830E-02
 valence                     :    8.000000000    
 interstitial                :    3.846243196    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.07687840    
   atom    2                 :    12.07687840    
 total in muffin-tins        :    24.15375680    
 total charge                :    28.00000000    

RMS change in effective potential (target) :   0.7046239472E-03 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.6467439185     (  0.1000000000E-03)
Charge distance (target)                   :   0.2618831033E-02 (  0.1000000000E-02)

Time (CPU seconds) :         1.77

+-------------------------+
| Iteration number :    5 |
+-------------------------+

Using advanced method for search of linearization energies
REDuction and DMIX in Broyd:    1.0986    0.2000

Energies :
 Fermi                       :     0.210410499370    
 sum of eigenvalues          :     -315.785864143    
 electronic kinetic          :      580.630038795    
 core electron kinetic       :      569.414752888    
 Coulomb                     :     -1118.84029724    
 Coulomb potential           :     -843.308329207    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.87720481    
 Hartree                     :      187.784437802    
 Madelung                    :     -697.186132641    
 xc potential                :     -53.1075737310    
 exchange                    :     -39.4430238198    
 correlation                 :     -1.25826016742    
 total energy                :     -578.911542436    

Density of states at Fermi energy :   0.6320419759E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4596960669E-02
 valence                     :    8.000000000    
 interstitial                :    3.849175615    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.07541219    
   atom    2                 :    12.07541219    
 total in muffin-tins        :    24.15082439    
 total charge                :    28.00000000    

RMS change in effective potential (target) :   0.2298954692E-03 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.3169387988E-01 (  0.1000000000E-03)
Charge distance (target)                   :   0.2800108022E-03 (  0.1000000000E-02)

Time (CPU seconds) :         2.08

+-------------------------+
| Iteration number :    6 |
+-------------------------+

Using advanced method for search of linearization energies
REDuction and DMIX in Broyd:    1.0995    0.2000

Energies :
 Fermi                       :     0.210241826341    
 sum of eigenvalues          :     -315.794614485    
 electronic kinetic          :      580.620032803    
 core electron kinetic       :      569.407139623    
 Coulomb                     :     -1118.84309938    
 Coulomb potential           :     -843.306596710    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.88454159    
 Hartree                     :      187.788972438    
 Madelung                    :     -697.189801028    
 xc potential                :     -53.1080505783    
 exchange                    :     -39.4433900184    
 correlation                 :     -1.25825140218    
 total energy                :     -578.924708000    

Density of states at Fermi energy :   0.6320585884E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4595817808E-02
 valence                     :    8.000000000    
 interstitial                :    3.848449301    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.07577535    
   atom    2                 :    12.07577535    
 total in muffin-tins        :    24.15155070    
 total charge                :    28.00000000    

RMS change in effective potential (target) :   0.4753546471E-04 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.1316556372E-01 (  0.1000000000E-03)
Charge distance (target)                   :   0.6287249776E-04 (  0.1000000000E-02)

Time (CPU seconds) :         2.40

+-------------------------+
| Iteration number :    7 |
+-------------------------+

Using advanced method for search of linearization energies
REDuction and DMIX in Broyd:    1.0999    0.2000

Energies :
 Fermi                       :     0.210226910522    
 sum of eigenvalues          :     -315.794444120    
 electronic kinetic          :      580.619472449    
 core electron kinetic       :      569.406207139    
 Coulomb                     :     -1118.84220653    
 Coulomb potential           :     -843.305918915    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.88343368    
 Hartree                     :      187.788757384    
 Madelung                    :     -697.189247077    
 xc potential                :     -53.1079976543    
 exchange                    :     -39.4433508173    
 correlation                 :     -1.25825006363    
 total energy                :     -578.924334966    

Density of states at Fermi energy :   0.6319537310E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4595960491E-02
 valence                     :    8.000000000    
 interstitial                :    3.848392762    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.07580362    
   atom    2                 :    12.07580362    
 total in muffin-tins        :    24.15160724    
 total charge                :    28.00000000    

RMS change in effective potential (target) :   0.2092693907E-05 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.3730340075E-03 (  0.1000000000E-03)
Charge distance (target)                   :   0.7759702657E-05 (  0.1000000000E-02)

Time (CPU seconds) :         2.71

+-------------------------+
| Iteration number :    8 |
+-------------------------+

Using advanced method for search of linearization energies
REDuction and DMIX in Broyd:    1.1000    0.2000

Energies :
 Fermi                       :     0.210227571119    
 sum of eigenvalues          :     -315.794388807    
 electronic kinetic          :      580.619522709    
 core electron kinetic       :      569.406231107    
 Coulomb                     :     -1118.84217543    
 Coulomb potential           :     -843.305917547    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.88337283    
 Hartree                     :      187.788727643    
 Madelung                    :     -697.189216652    
 xc potential                :     -53.1079939697    
 exchange                    :     -39.4433480160    
 correlation                 :     -1.25825008937    
 total energy                :     -578.924250821    

Density of states at Fermi energy :   0.6319509142E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4595968268E-02
 valence                     :    8.000000000    
 interstitial                :    3.848396322    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.07580184    
   atom    2                 :    12.07580184    
 total in muffin-tins        :    24.15160368    
 total charge                :    28.00000000    

RMS change in effective potential (target) :   0.1563807964E-06 (  0.1000000000E-05)
Absolute change in total energy (target)   :   0.8414481385E-04 (  0.1000000000E-03)
Charge distance (target)                   :   0.2981820782E-06 (  0.1000000000E-02)

Convergence targets achieved

Time (CPU seconds) :         3.02

+-------------------------+
| Iteration number :    9 |
+-------------------------+

Using advanced method for search of linearization energies
REDuction and DMIX in Broyd:    1.1000    0.2000

Energies :
 Fermi                       :     0.210227577630    
 sum of eigenvalues          :     -315.794385173    
 electronic kinetic          :      580.619525093    
 core electron kinetic       :      569.406231638    
 Coulomb                     :     -1118.84217258    
 Coulomb potential           :     -843.305916564    
 nuclear-nuclear             :     -87.7475302353    
 electron-nuclear            :     -1218.88336812    
 Hartree                     :      187.788725781    
 Madelung                    :     -697.189214298    
 xc potential                :     -53.1079937025    
 exchange                    :     -39.4433478149    
 correlation                 :     -1.25825008804    
 total energy                :     -578.924245390    

Density of states at Fermi energy :   0.6320437071E-11
 (states/Hartree/unit cell)

Charges :
 core                        :    20.00000000    
 core leakage                :   0.4595971295E-02
 valence                     :    8.000000000    
 interstitial                :    3.848396412    
 muffin-tins
  species :    1 (Si)
   atom    1                 :    12.07580179    
   atom    2                 :    12.07580179    
 total in muffin-tins        :    24.15160359    
 total charge                :    28.00000000    

+------------------------------+
| Self-consistent loop stopped |
+------------------------------+

Wrote STATE.OUT

Timings (CPU seconds) :
 initialisation                        :         0.33
 Hamiltonian and overlap matrix set up :         0.18
 first-variational secular equation    :         0.38
 charge density calculation            :         0.17
 potential calculation                 :         2.27
 total                                 :         3.33

+-------------------------+
| EXCITING Lithium stopped |
+-------------------------+