Dear Axel,
To plot a binary phase diagram, maps suggested 6 different poscars where the number of atoms was between 2 and 4. Two other suggestions with pure metal contained one atom each.
I used vasp with the tags suggested by the manual to find the energies of these structures.
This is the eci’s in the eci.out file:
0.898037
-0.022933
-0.116050
-0.136303
and this is the fit.ot file:
0.000000 0.000000 0.047861 -0.047861 1.000000 0
1.000000 0.000000 0.001994 -0.001994 1.000000 1
0.500000 0.835250 1.034340 -0.199090 1.000000 2
0.500000 0.823000 0.953329 -0.130329 1.000000 3
0.333333 1.074667 0.833244 0.241423 1.000000 6
0.333333 1.078233 1.041984 0.036249 1.000000 8
0.666667 1.166767 1.026695 0.140072 1.000000 9
0.500000 1.268475 1.306945 -0.038470 1.000000 27
I followed the manual (e.g. pages 27-28).
Running phb:
$PHB/phb -gs1=0 -gs2=1 -dT=100 -dx=5e-3 -er=50 -k=8.617e-5 -ltep=5e-3 -o=ph01.out
where phb1.out is:
0 -0.022933 -1.000000 1.000000 0.024928 0.024928
100 -0.022933 -1 1 0.024928 0.024928
200 -0.022933 -1 1 0.024928 0.024928
300 -0.022933 -1 1 0.024928 0.024928
400 -0.022933 -1 1 0.024928 0.024928
…
2600 -0.022933 -1 1 0.0249286 0.0249286
2700 -0.022933 -0.999999 0.999999 0.0249291 0.0249291
2800 -0.022933 -0.999999 0.999999 0.0249298 0.0249298
2900 -0.022933 -0.999998 0.999998 0.024931 0.024931
3000 -0.022933 -0.999997 0.999997 0.0249327 0.0249327
…
16400 -0.0229813 -0.473506 0.469403 0.602691 0.604487
16500 -0.0229959 -0.434665 0.428922 0.621943 0.624468
16600 -0.0230166 -0.406457 0.396007 0.635856 0.639372
16700 -0.0230474 -0.35812 0.353528 0.654747 0.656645
16800 -0.0230581 -0.285269 0.240724 0.676366 0.686213
next
$PHB/phb -T=16800 -mu=-0.0230581 -gs1=0 -gs2=-1 -dT=100 -dx=5e-3 -er=50 -k=8.617e-5 -o=ph0d.out
and ph01.out:
0 -0.022933 -1.000000 1.000000 0.024928 0.024928
100 -0.022933 -1 1 0.024928 0.024928
200 -0.022933 -1 1 0.024928 0.024928
300 -0.022933 -1 1 0.024928 0.024928
400 -0.022933 -1 1 0.024928 0.024928
500 -0.022933 -1 1 0.024928 0.024928
…
16200 -0.0229772 -0.526674 0.525605 0.571219 0.571553
16300 -0.0229737 -0.504146 0.50246 0.585175 0.586116
16400 -0.0229813 -0.473506 0.469403 0.602691 0.604487
16500 -0.0229959 -0.434665 0.428922 0.621943 0.624468
16600 -0.0230166 -0.406457 0.396007 0.635856 0.639372
16700 -0.0230474 -0.35812 0.353528 0.654747 0.656645
16800 -0.0230581 -0.285269 0.240724 0.676366 0.686213
then
$PHB/phb -T=16800 -mu=-0.0230581 -gs1=-1 -gs2=1 -dT=100 -dx=5e-3 -er=50 -k=8.617e-5 -o=phd1.out
and phd1.out:
16800 -0.0230581 0.256646 0.297374 0.681858 0.673401
16900 -0.0218221 0.274415 0.266868 0.683052 0.684717
In the meantime this was output too:
Phase 1 size: 39 39 39
Phase 2 size: 39 39 39
Phase 1 n_equil= 0 n_avg= 7000
Phase 2 n_equil= 0 n_avg= 2000
16800 -0.0230581 0.256646 0.297374 0.681858 0.673401
Phase 1 n_equil= 1500 n_avg= 4000
Phase 2 n_equil= 2500 n_avg= 1000
16900 -0.0218221 0.274415 0.266868 0.683052 0.684717
I appreciate if you let me know which step I did wrong.
Thanks