Dear exciting developers,
I am trying to reproduce DOS for Gold using exciting. I transfered lattice constants to bohrs, set k-points identical in all three codes and use PBE everywhere. FHI-aims seem to pretty much coincide, however exciting DOS quite differs. The most surprising part is that DOS are quite alike for Silver in all the three codes. Please, find my graphs for silver and gold enclosed.
<?xml version=** "1.0" **encoding=** "UTF-8"**?>
Gold
<structure speciespath**=** “./”>
<crystal scale**=** “7.718”>
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
<species speciesfile**=“Au.xml”>**
<atom coord**=“0.00 0.00 0.00”/>**
<groundstate
rgkmax = “10”
gmaxvr = “40”
ngridk**=“41 41 41”
swidth=** “0.00367493”
xctype**=“GGA_PBE”>**
<dos nsmdos**=“0”
ngrdos=“300”
nwdos=“1000”
winddos=**"-0.5 0.5" />
Hi Maria, could you also attach the INFO.OUT and species file please?
<?xml version="1.0" encoding="UTF-8"?>
<input>
<title>GoldPlasmaFrequency</title>
<structure speciespath="./">
<crystal scale="7.718">
<basevect>0.0 0.5 0.5</basevect>
<basevect>0.5 0.0 0.5</basevect>
<basevect>0.5 0.5 0.0</basevect>
</crystal>
<species speciesfile="Au.xml">
<atom coord="0.00 0.00 0.00"/>
</species>
</structure>
<groundstate
rgkmax = "10"
gmaxvr = "40"
ngridk="41 41 41"
swidth= "0.00367493"
xctype="GGA_PBE">
</groundstate>
<relax
outputlevel = "normal"
method = "bfgs">
</relax>
<properties>
<dos nsmdos="0"
ngrdos="300"
nwdos="1000"
winddos="-0.5 0.5" />
<momentummatrix/>
<dielmat intraband="true"
swidth = "0.00367493">
<epscomp>1 1</epscomp>
</dielmat>
</properties>
</input>
<?xml version="1.0" encoding="UTF-8"?>
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<sp chemicalSymbol="Au" name="gold" z="-79.0000" mass="359048.0559">
<muffinTin rmin="0.100000E-04" radius="1.32281" rinf="21.6740" radialmeshPoints="450"/>
<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="2" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="3" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="3" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="1" occ="2.00000" core="true"/>
<atomicState n="4" l="1" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="2" occ="4.00000" core="true"/>
<atomicState n="4" l="2" kappa="3" occ="6.00000" core="true"/>
<atomicState n="4" l="3" kappa="3" occ="6.00000" core="false"/>
<atomicState n="4" l="3" kappa="4" occ="8.00000" core="false"/>
<atomicState n="5" l="0" kappa="1" occ="2.00000" core="true"/>
<atomicState n="5" l="1" kappa="1" occ="2.00000" core="false"/>
<atomicState n="5" l="1" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="2" occ="4.00000" core="false"/>
<atomicState n="5" l="2" kappa="3" occ="6.00000" core="false"/>
<atomicState n="6" l="0" kappa="1" occ="1.00000" core="false"/>
<basis>
<default type="lapw" trialEnergy="0.1500" searchE="false"/>
<custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<custom l="1" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<custom l="2" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<custom l="3" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
<lo l="1">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-2.6551" searchE="true"/>
</lo>
<lo l="3">
<wf matchingOrder="0" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="1" trialEnergy="0.1500" searchE="true"/>
<wf matchingOrder="0" trialEnergy="-3.0677" searchE="true"/>
</lo>
</basis>
</sp>
</spdb>
No problem, you can post them as snippets (I just did). Can you also post the INFO.OUT so we can see what occurred during the ground state calculation?
Also, which version of exciting are you using?
Sorry, I don’t know what snippets are. I shall attach a link to google drive.
I am using Nitrogen-14.
https://drive.google.com/file/d/17k5Hmp48UtqRWW9leK3pJx26vAv3pEnG/view?usp=sharing
================================================================================
| EXCITING NITROGEN-14 started =
| =
| MPI version using 64 processor(s) =
| =
| Date (DD-MM-YYYY) : 27-09-2021 =
| Time (hh:mm:ss) : 14:10:21 =
| =
| All units are atomic (Hartree, Bohr, etc.) =
================================================================================
********************************************************************************
* Structural optimisation starting from atomic densities *
********************************************************************************
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Starting initialization +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Lattice vectors (cartesian) :
0.0000000000 3.8590000000 3.8590000000
3.8590000000 0.0000000000 3.8590000000
3.8590000000 3.8590000000 0.0000000000
Reciprocal lattice vectors (cartesian) :
-0.8140950126 0.8140950126 0.8140950126
0.8140950126 -0.8140950126 0.8140950126
0.8140950126 0.8140950126 -0.8140950126
Unit cell volume : 114.9355375580
Brillouin zone volume : 2.1581681237
Species : 1 (Au)
parameters loaded from : Au.xml
name : gold
nuclear charge : -79.00000000
electronic charge : 79.00000000
atomic mass : 359048.05590000
muffin-tin radius : 1.32281000
# of radial points in muffin-tin : 450
atomic positions (lattice) :
1 : 0.00000000 0.00000000 0.00000000
Total number of atoms per unit cell : 1
Spin treatment : spin-unpolarised
Number of Bravais lattice symmetries : 48
Number of crystal symmetries : 48
k-point grid : 41 41 41
Total number of k-points : 1771
k-point set is reduced with crystal symmetries
R^MT_min * |G+k|_max (rgkmax) : 10.00000000
Species with R^MT_min : 1 (Au)
Maximum |G+k| for APW functions : 7.55966465
Maximum |G| for potential and density : 40.00000000
G-vector grid sizes : 72 72 72
Total number of G-vectors : 124389
Maximum angular momentum used for
APW functions : 8
computing H and O matrix elements : 8
potential and density : 8
inner part of muffin-tin : 2
Total nuclear charge : -79.00000000
Total electronic charge : 79.00000000
Total core charge : 48.00000000
Total valence charge : 31.00000000
Number of empty states : 5
Total number of valence states : 21
Maximum Hamiltonian size : 898
Maximum number of plane-waves : 872
Total number of local-orbitals : 26
Exchange-correlation type : 20
Perdew-Burke-Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
Generalised gradient approximation (GGA)
Smearing scheme : Gaussian
Smearing width : 0.00367493
Using multisecant Broyden potential mixing
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Ending initialization +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
********************************************************************************
* Groundstate module started *
********************************************************************************
Output level for this task is set to normal
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Self-consistent loop started +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Density and potential initialised from atomic data
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 1 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19076.01619577
_______________________________________________________________
Fermi energy : 0.64694786
Kinetic energy : 21876.00095784
Coulomb energy : -40585.77424236
Exchange energy : -361.34563169
Correlation energy : -4.89727957
DOS at Fermi energy (states/Ha/cell) : 42.45979578
Electron charges :
core : 48.00000000
core leakage : 0.20892253
valence : 31.00000000
interstitial : 7.90448730
charge in muffin-tin spheres :
atom 1 Au : 71.09551270
total charge in muffin-tins : 71.09551270
total charge : 79.00000000
Wall time (seconds) : 71.66
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 2 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19060.03705764
_______________________________________________________________
Fermi energy : 0.65676807
Kinetic energy : 21885.70878727
Coulomb energy : -40579.79803632
Exchange energy : -361.05174541
Correlation energy : -4.89606318
DOS at Fermi energy (states/Ha/cell) : 40.41853085
Electron charges :
core : 48.00000000
core leakage : 0.21230526
valence : 31.00000000
interstitial : 8.06154163
charge in muffin-tin spheres :
atom 1 Au : 70.93845837
total charge in muffin-tins : 70.93845837
total charge : 79.00000000
Wall time (seconds) : 135.61
RMS change in effective potential (target) : 0.193676 ( 0.100000E-05)
Absolute change in total energy (target) : 15.9791 ( 0.100000E-05)
Charge distance (target) : 0.434048E-02 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 3 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.69635503
_______________________________________________________________
Fermi energy : 0.65503337
Kinetic energy : 21889.17940097
Coulomb energy : -40578.02982360
Exchange energy : -360.95039769
Correlation energy : -4.89553471
DOS at Fermi energy (states/Ha/cell) : 39.77279903
Electron charges :
core : 48.00000000
core leakage : 0.21395277
valence : 31.00000000
interstitial : 8.12332686
charge in muffin-tin spheres :
atom 1 Au : 70.87667314
total charge in muffin-tins : 70.87667314
total charge : 79.00000000
Wall time (seconds) : 199.48
RMS change in effective potential (target) : 0.134949 ( 0.100000E-05)
Absolute change in total energy (target) : 5.34070 ( 0.100000E-05)
Charge distance (target) : 0.163953E-02 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 4 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19058.02780916
_______________________________________________________________
Fermi energy : 0.62069561
Kinetic energy : 21886.70221571
Coulomb energy : -40578.84226444
Exchange energy : -360.99290269
Correlation energy : -4.89485773
DOS at Fermi energy (states/Ha/cell) : 40.89838591
Electron charges :
core : 48.00000000
core leakage : 0.21567613
valence : 31.00000000
interstitial : 8.09895749
charge in muffin-tin spheres :
atom 1 Au : 70.90104251
total charge in muffin-tins : 70.90104251
total charge : 79.00000000
Wall time (seconds) : 264.98
RMS change in effective potential (target) : 0.143778E-01 ( 0.100000E-05)
Absolute change in total energy (target) : 3.33145 ( 0.100000E-05)
Charge distance (target) : 0.226066E-02 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 5 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19055.02458183
_______________________________________________________________
Fermi energy : 0.63100414
Kinetic energy : 21889.70172477
Coulomb energy : -40578.89100919
Exchange energy : -360.94033563
Correlation energy : -4.89496178
DOS at Fermi energy (states/Ha/cell) : 39.82811320
Electron charges :
core : 48.00000000
core leakage : 0.21611892
valence : 31.00000000
interstitial : 8.15905322
charge in muffin-tin spheres :
atom 1 Au : 70.84094678
total charge in muffin-tins : 70.84094678
total charge : 79.00000000
Wall time (seconds) : 328.44
RMS change in effective potential (target) : 0.370222E-02 ( 0.100000E-05)
Absolute change in total energy (target) : 3.00323 ( 0.100000E-05)
Charge distance (target) : 0.201803E-02 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 6 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.11044884
_______________________________________________________________
Fermi energy : 0.62896845
Kinetic energy : 21889.61301003
Coulomb energy : -40577.90569406
Exchange energy : -360.92297213
Correlation energy : -4.89479267
DOS at Fermi energy (states/Ha/cell) : 39.99256203
Electron charges :
core : 48.00000000
core leakage : 0.21623350
valence : 31.00000000
interstitial : 8.14996768
charge in muffin-tin spheres :
atom 1 Au : 70.85003232
total charge in muffin-tins : 70.85003232
total charge : 79.00000000
Wall time (seconds) : 392.94
RMS change in effective potential (target) : 0.666389E-03 ( 0.100000E-05)
Absolute change in total energy (target) : 0.914133 ( 0.100000E-05)
Charge distance (target) : 0.550288E-03 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 7 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.37462215
_______________________________________________________________
Fermi energy : 0.62895585
Kinetic energy : 21889.53349536
Coulomb energy : -40578.08544696
Exchange energy : -360.92785548
Correlation energy : -4.89481507
DOS at Fermi energy (states/Ha/cell) : 39.99435225
Electron charges :
core : 48.00000000
core leakage : 0.21620964
valence : 31.00000000
interstitial : 8.14962880
charge in muffin-tin spheres :
atom 1 Au : 70.85037120
total charge in muffin-tins : 70.85037120
total charge : 79.00000000
Wall time (seconds) : 457.50
RMS change in effective potential (target) : 0.492020E-04 ( 0.100000E-05)
Absolute change in total energy (target) : 0.264173 ( 0.100000E-05)
Charge distance (target) : 0.336250E-04 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 8 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.39144295
_______________________________________________________________
Fermi energy : 0.62893224
Kinetic energy : 21889.52070879
Coulomb energy : -40578.08917690
Exchange energy : -360.92815823
Correlation energy : -4.89481661
DOS at Fermi energy (states/Ha/cell) : 39.99657739
Electron charges :
core : 48.00000000
core leakage : 0.21620471
valence : 31.00000000
interstitial : 8.14943408
charge in muffin-tin spheres :
atom 1 Au : 70.85056592
total charge in muffin-tins : 70.85056592
total charge : 79.00000000
Wall time (seconds) : 521.52
RMS change in effective potential (target) : 0.958030E-05 ( 0.100000E-05)
Absolute change in total energy (target) : 0.168208E-01 ( 0.100000E-05)
Charge distance (target) : 0.533835E-05 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 9 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38709004
_______________________________________________________________
Fermi energy : 0.62893444
Kinetic energy : 21889.52295141
Coulomb energy : -40578.08714908
Exchange energy : -360.92807621
Correlation energy : -4.89481616
DOS at Fermi energy (states/Ha/cell) : 39.99633240
Electron charges :
core : 48.00000000
core leakage : 0.21620558
valence : 31.00000000
interstitial : 8.14945819
charge in muffin-tin spheres :
atom 1 Au : 70.85054181
total charge in muffin-tins : 70.85054181
total charge : 79.00000000
Wall time (seconds) : 584.99
RMS change in effective potential (target) : 0.967187E-06 ( 0.100000E-05)
Absolute change in total energy (target) : 0.435291E-02 ( 0.100000E-05)
Charge distance (target) : 0.657140E-06 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 10 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38752937
_______________________________________________________________
Fermi energy : 0.62893458
Kinetic energy : 21889.52284197
Coulomb energy : -40578.08747029
Exchange energy : -360.92808484
Correlation energy : -4.89481621
DOS at Fermi energy (states/Ha/cell) : 39.99632376
Electron charges :
core : 48.00000000
core leakage : 0.21620554
valence : 31.00000000
interstitial : 8.14945857
charge in muffin-tin spheres :
atom 1 Au : 70.85054143
total charge in muffin-tins : 70.85054143
total charge : 79.00000000
Wall time (seconds) : 649.36
RMS change in effective potential (target) : 0.741360E-07 ( 0.100000E-05)
Absolute change in total energy (target) : 0.439327E-03 ( 0.100000E-05)
Charge distance (target) : 0.971642E-07 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 11 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38751111
_______________________________________________________________
Fermi energy : 0.62893456
Kinetic energy : 21889.52283984
Coulomb energy : -40578.08745025
Exchange energy : -360.92808449
Correlation energy : -4.89481621
DOS at Fermi energy (states/Ha/cell) : 39.99632972
Electron charges :
core : 48.00000000
core leakage : 0.21620554
valence : 31.00000000
interstitial : 8.14945835
charge in muffin-tin spheres :
atom 1 Au : 70.85054165
total charge in muffin-tins : 70.85054165
total charge : 79.00000000
Wall time (seconds) : 714.23
RMS change in effective potential (target) : 0.123414E-07 ( 0.100000E-05)
Absolute change in total energy (target) : 0.182597E-04 ( 0.100000E-05)
Charge distance (target) : 0.121457E-07 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 12 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38750440
_______________________________________________________________
Fermi energy : 0.62893456
Kinetic energy : 21889.52284407
Coulomb energy : -40578.08744792
Exchange energy : -360.92808434
Correlation energy : -4.89481621
DOS at Fermi energy (states/Ha/cell) : 39.99632485
Electron charges :
core : 48.00000000
core leakage : 0.21620554
valence : 31.00000000
interstitial : 8.14945846
charge in muffin-tin spheres :
atom 1 Au : 70.85054154
total charge in muffin-tins : 70.85054154
total charge : 79.00000000
Wall time (seconds) : 777.93
RMS change in effective potential (target) : 0.106942E-07 ( 0.100000E-05)
Absolute change in total energy (target) : 0.671069E-05 ( 0.100000E-05)
Charge distance (target) : 0.379067E-08 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 13 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38750778
_______________________________________________________________
Fermi energy : 0.62893456
Kinetic energy : 21889.52284197
Coulomb energy : -40578.08744913
Exchange energy : -360.92808442
Correlation energy : -4.89481621
DOS at Fermi energy (states/Ha/cell) : 39.99632736
Electron charges :
core : 48.00000000
core leakage : 0.21620554
valence : 31.00000000
interstitial : 8.14945841
charge in muffin-tin spheres :
atom 1 Au : 70.85054159
total charge in muffin-tins : 70.85054159
total charge : 79.00000000
Wall time (seconds) : 841.73
RMS change in effective potential (target) : 0.103044E-08 ( 0.100000E-05)
Absolute change in total energy (target) : 0.338370E-05 ( 0.100000E-05)
Charge distance (target) : 0.192389E-08 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 14 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38750750
_______________________________________________________________
Fermi energy : 0.62893456
Kinetic energy : 21889.52284216
Coulomb energy : -40578.08744905
Exchange energy : -360.92808441
Correlation energy : -4.89481621
DOS at Fermi energy (states/Ha/cell) : 39.99632711
Electron charges :
core : 48.00000000
core leakage : 0.21620554
valence : 31.00000000
interstitial : 8.14945841
charge in muffin-tin spheres :
atom 1 Au : 70.85054159
total charge in muffin-tins : 70.85054159
total charge : 79.00000000
Wall time (seconds) : 905.13
RMS change in effective potential (target) : 0.858348E-10 ( 0.100000E-05)
Absolute change in total energy (target) : 0.277814E-06 ( 0.100000E-05)
Charge distance (target) : 0.188612E-09 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ SCF iteration number : 15 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38750752
_______________________________________________________________
Fermi energy : 0.62893456
Kinetic energy : 21889.52284215
Coulomb energy : -40578.08744905
Exchange energy : -360.92808441
Correlation energy : -4.89481621
DOS at Fermi energy (states/Ha/cell) : 39.99632713
Electron charges :
core : 48.00000000
core leakage : 0.21620554
valence : 31.00000000
interstitial : 8.14945841
charge in muffin-tin spheres :
atom 1 Au : 70.85054159
total charge in muffin-tins : 70.85054159
total charge : 79.00000000
Wall time (seconds) : 968.94
RMS change in effective potential (target) : 0.133472E-10 ( 0.100000E-05)
Absolute change in total energy (target) : 0.170185E-07 ( 0.100000E-05)
Charge distance (target) : 0.142196E-10 ( 0.100000E-04)
Abs. change in max-nonIBS-force (target) : 0.00000 ( 0.500000E-04)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
| Convergency criteria checked for the last 2 iterations +
| Convergence targets achieved. Performing final SCF iteration +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -19054.38750752
_______________________________________________________________
Fermi energy : 0.62893456
Kinetic energy : 21889.52284215
Coulomb energy : -40578.08744906
Exchange energy : -360.92808441
Correlation energy : -4.89481621
DOS at Fermi energy (states/Ha/cell) : 39.99632713
Electron charges :
core : 48.00000000
core leakage : 0.21620554
valence : 31.00000000
interstitial : 8.14945841
charge in muffin-tin spheres :
atom 1 Au : 70.85054159
total charge in muffin-tins : 70.85054159
total charge : 79.00000000
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Self-consistent loop stopped +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
STATE.OUT is written
--------------------------------------------------------------------------------
- Writing atomic positions and forces -
--------------------------------------------------------------------------------
Atomic positions (lattice) :
atom 1 Au : 0.00000000 0.00000000 0.00000000
Total atomic forces including IBS (cartesian) :
atom 1 Au : 0.00000000 0.00000000 0.00000000
Atomic force components including IBS (cartesian) :
atom 1 Au : 0.00000000 0.00000000 0.00000000 HF force
: 0.00000000 0.00000000 0.00000000 core correction
: 0.00000000 0.00000000 0.00000000 IBS correction
********************************************************************************
* Groundstate module stopped *
********************************************************************************
********************************************************************************
* Structure-optimization module started *
********************************************************************************
Output level for this task is set to normal
Maximum displacement tau_BFGS is : 5.0000
Maximum displacement tau_newton is : 0.2000
Maximum force target reached already at the initial configuration
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* Structure-optimization module stopped *
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Total time spent (seconds) : 1036.22
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| EXCITING NITROGEN-14 stopped =
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This is the problem:
Core leakage should be closer to 1.e-6 to 0 1.e07. This implies your basis defined in the species file is really not good (and unfortunately it looks like this is the default file). I will see if I can find a better one used in our group
Thank you very much Alex! I am looking forward for your further comments on the topic.
Dear Maria,
it appears to me that your DOS from exciting is fine except it is shifted for whatever reason. When I try to reproduce your calculations this is what I get:
The only difference in my calculation was gmaxvr=30 - just to make the calculation a bit faster on my desktop PC. The DOS looks pretty close to the result from fhi-aims and vasp. The curve from exciting looks a bit more spiky, but it must depend on the smearing parameter.
Thank you very much for you reply. I have created a new directory and ran the calculation from scratch and it works fine. Probably, some old files from previous runs damaged the calculation.
Dear Maria,
I want to ask you a question, How did you know to select the “swidth” parameter like this?
Can you please explain it for me or send me a link to can undrestand deeply the concept of selecting this parameter.
Best,
Nasrin
Hi Nasrin,
There’s no deep concept to selecting broadening parameters, they’re not physical. Rather, you know your peaks should have some finite width and you select a value based on its aesthetic appeal. For absorption spectra, you could rationalise homogeneous and inhomogeneous broadening based on physical phenomena (see Optical Properties of Solids by Mark Fox for a good explanation), but you’re still making an artificial choice.
Thanks,
Alex
