I want to do a rt-TDDFT simulation of CeO2 with exciting neon, I first do the ground state calculation by input-gs.xml, and then the rt-TDDFT by input-td.xml, follow the Real-Time TDDFT tutorial (Real-Time TDDFT - exciting).Before evolving KS wavefunctions, I found the kinetic energy in INFO_RTTDDFT.OUT is negative, and the energy difference to the groundstate is very large. I think this one-step ground-state calculation before evolving KS wavefunctions should not have so large difference, so is there something wrong ? Ｔhe input and output files are as follow:
input.xml for ground state:
<title>BN Ehrenfest</title>
<structure speciespath=".">
autormt="true"
crystal scale="10.158">
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="Ce.xml">
<atom coord="0.0 0.0 0.0"/>
</species>
<species speciesfile="O.xml" >
<atom coord="0.25 0.25 0.25"/>
<atom coord="0.75 0.75 0.75"/>
</species>
</structure>
<groundstate
ngridk="12 12 12"
rgkmax="8.0"
gmaxvr="20.0"
epsengy="1e-5"
do="fromscratch"
outputlevel="high"
nempty="20"
xctype="GGA_PBE">
</groundstate>
</input>
input.xml for rt-TDDFT:
<input>
<title>BN Ehrenfest</title>
<structure speciespath=".">
autormt="true"
<crystal scale="10.158">
<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="Ce.xml">
<atom coord="0.0 0.0 0.0">
</species>
<species speciesfile="O.xml">
<atom coord="0.25 0.25 0.25">
<atom coord="0.75 0.75 0.75">
</species>
</structure>
<groundstate
do="skip">
</groundstate>
<xs
xstype ="RT-TDDFT"
ngridk="8 8 8"
vkloff="0.0 0.0 0.0"
nosym="true"
reducek="false"
nempty="8">
<realTimeTDDFT
propagator="SE"
timeStep="0.01d0"
endTime="2500.0d0"
readPmatBasis="false"
printTimingGeneral="true"
printTimingDetailed="true"
calculateNExcitedElectrons="false"
printAfterIterations="10"
vectorPotentialSolver="improvedeuler">
<laser fieldType="total">
<sinSq amplitude="0.0d0" omega="0.1d0" phase="0.0d0" t0="1.0d0" pulseLength="1000.d0" direction="x"/>
<sinSq amplitude="0.0d0" omega="0.1d0" phase="0.0d0" t0="1.0d0" pulseLength="1000.d0" direction="y"/>
<sinSq amplitude="0.0d0" omega="0.1d0" phase="0.0d0" t0="1.0d0" pulseLength="1000.d0" direction="z"/>
</laser>
</realTimeTDDFT>
part of INFO.OUT in ground state calculation
Fermi energy : 0.36909285
Kinetic energy : 9661.78629882
Coulomb energy : -18450.49691190
Exchange energy : -223.62961849
Correlation energy : -3.78280244
Sum of eigenvalues : -5540.66485750
Effective potential energy : -15202.45115632
Coulomb potential energy : -14905.74154792
xc potential energy : -296.70960840
Hartree energy : 2781.65367192
Electron-nuclear energy : -20469.04889176
Nuclear-nuclear energy : -763.10169206
Madelung energy : -10997.62613794
Core-electron kinetic energy : 0.00000000
DOS at Fermi energy (states/Ha/cell) : 0.00000000
Electron charges :
core : 50.00000000
core leakage : 0.00346740
valence : 24.00000000
interstitial : 6.65034732
charge in muffin-tin spheres :
atom 1 Ce : 53.97057496
atom 2 O : 6.68953886
atom 3 O : 6.68953886
total charge in muffin-tins : 67.34965268
total charge : 74.00000000
Estimated fundamental gap : 0.07598943
valence-band maximum at 34 0.7500 0.2500 0.0000
conduction-band minimum at 7 0.5000 0.0000 0.0000
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Self-consistent loop stopped +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
STATE.OUT is written
part of INFO_RTTDDFT.OUT for the one-step ground-state calculation before evolving KS wavefunctions in rt-TDDFT
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Self-consistent loop started +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Potential read in from STATE.OUT
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - Reached self-consistent loops maximum : 1 +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Total energy : -27487.33543754
Fermi energy : 0.31120092
Kinetic energy : -8552.72196521
Coulomb energy : -18708.08517651
Exchange energy : -222.80019564
Correlation energy : -3.72810018
DOS at Fermi energy (states/Ha/cell) : 112.57398438
Electron charges :
core : 50.00000000
core leakage : 0.00346740
valence : 24.00000000
interstitial : 7.87346239
charge in muffin-tin spheres :
atom 1 Ce : 53.83221019
atom 2 O : 6.14716371
atom 3 O : 6.14716371
total charge in muffin-tins : 66.12653761
total charge : 74.00000000
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Self-consistent loop stopped +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Groundstate module stopped *
Total time spent (seconds) : 33.40
- CAUTION! Warnings have been written in file WARNING.OUT ! -