Hi Brian,
many thanks for your help. I removed the entry "new mineral" and all the duplicates and it solved the problem.
I have 2 more questions to you, regarding the database and SpecE8 / GSS. I want to calculate the metal speciations and mineral saturation states (esp. for gold).
1) Both SpecE8 and GSS calculate at the fixed pressures defined in the database. In the thermo.tdat file the pressure for 250 °C is 39.776 bars .
Is it possible to do the calculation at a specific pressure, e.g., 50 bars at 250°C, without modifying the whole database?
2) I have 2 sulphur species SO4 and H2S as input values. In GSS I used SO4-- as basis species and change it SO4, and HS- to H2S(aq).
When I used SpecE8 I was only able to add 1 sulphur species (e.g., SO4-- as H2S(aq)).
When I did the calculations with GSS, the program did not calculate the saturation state for gold.
In SpecE8 (using only H2S(aq)), however it calculated the saturation state for gold.
In the database gold is defined as: Gold + H(+) + 0.25 O2 = Au(+) + 0.5 H2O
Do you know why it is not possible to calculate the saturation state of gold using 2 sulphur species in GSS (it is also not possible when I am transferring the data to SpecE8)?
Many thanks,
Sebastian