Dear all,

I am new to the exciting code and trying to learn the basics. So here is the problem:

spin-polarized calculation failed for one H atom.

Non-spin-polarized runs fine:

<input>

<title>H</title>

<structure speciespath="$EXCITINGROOT/species">

<crystal scale="10">

<basevect> 0.5 0.5 -0.5</basevect>

<basevect> 0.5 -0.5 0.5</basevect>

<basevect>-0.5 0.5 0.5</basevect>

</crystal>

<species speciesfile="H.xml" rmt="1.5">

<atom coord="0.0 0.0 0.0"/>

</species>

</structure>

<groundstate

do="fromscratch"

xctype="GGA_PBE"

ngridk="1 1 1"

swidth="0.0001"

epsengy="1.0d-8"

nempty="10">

</groundstate>

</input>

However, if I run with spin-polarization:

…

<spin

bfieldc="0.0 0.0 -4.0"

reducebf="0.5"

spinorb="false">

</spin>

then the codes does not converge at all

$cat TOTENERGY.OUT

-0.527968258544

-0.501036528507

-0.476198317455

-0.340910415340

-0.230079452411

-0.278306530030

-0.316818033772

-0.285982520306

The moment fluctuates a lot

$grep 'total moment in' INFO.OUT

total moment in muffin-tins : 0.47262656

total moment in muffin-tins : 0.45443637

total moment in muffin-tins : 0.43575175

total moment in muffin-tins : 0.38864728

total moment in muffin-tins : 0.18933229

total moment in muffin-tins : 0.28804897

total moment in muffin-tins : 0.28381672

total moment in muffin-tins : 0.27910153

total moment in muffin-tins : 0.28000629

total moment in muffin-tins : 0.08717027

total moment in muffin-tins : 0.28580776

total moment in muffin-tins : 0.28618238

total moment in muffin-tins : 0.41926533

total moment in muffin-tins : 0.30616399

total moment in muffin-tins : 0.30817578

total moment in muffin-tins : 0.28188012

total moment in muffin-tins : 0.30400412

total moment in muffin-tins : -0.26481978

total moment in muffin-tins : 0.29028972

total moment in muffin-tins : -0.15703249

total moment in muffin-tins : 0.29149950

total moment in muffin-tins : 0.27257125

and XC energy fluctuates between 0 and finite values

$grep 'Exchange\|Correlation' INFO.OUT

Exchange-correlation type : 20

Exchange energy : 0.00000000

Correlation energy : 0.00000000

Exchange energy : 0.00000000

Correlation energy : 0.00000000

Exchange energy : 0.00000000

Correlation energy : 0.00000000

Exchange energy : 0.00000000

Correlation energy : 0.00000000

Exchange energy : 0.00000000

Correlation energy : 0.00000000

Exchange energy : 0.00000000

Correlation energy : 0.00000000

Exchange energy : -0.18163847

Correlation energy : -0.00706027

Exchange energy : -0.18006859

Correlation energy : -0.00722284

I tried linear mixer with small beta0 from 0.2 to 0.05 but it does not help.

In particular I do not understand why most times the XC energy is 0.

Thanks and appreciate your help

Fei