ABINIT Discussion Forums

Hi, I want to see the thermal expansion using abinit ionmov=13(nPT ensemble)
Luckily, there's optcell=1/2 option in ionmov=13.

I put many atom in one box and made it relax in finite temperature, but some how its not running.

I cannot figure out why. It cannot find gamma point.
Is there any mistake that i made?
plz, plz help me...

#This calculation is only for the relaxation of MnBi
#You should conduct magnetisation cal seperately.
paral_kgb 1 #Activate the parallelisation over Kpoint Gvectors and Bands.
npband 10 #Number of processor at the band level
npfft 3 #Number of processor at the FFT level
#npspinor 2 # number of processor at Spinor level

##NOTE: paral_kgb*npband*npfft = Total number of processor
npkpt 1 #Number of processor at the kpoint level
bandpp 4 #Band per processor : nband/bandpp must be integer

restartxf -1 #You can always restart the calculation.
prtden 0 prtwf 0 prteig 0
ecut 3 #Too law : 40 should be proper when you use HGH
ecutsm 1
#spin orbit coupling
#nsppol 1
#nspinor 2
#nspden 4

#SCF cycle parameters
tolvrs 1.d-3 nstep 50

#K-points and sym
occopt 3
kptopt 0 ngkpt 1
nshiftk 1
shiftk 0 0 0.5

nsym 1 #No symmetry of structure.

#Molecular Dynamics parameters
optcell 1
ionmov 13 ntime 50
nnos 32
bmass 10
qmass 32*10

dtion 100
mdtemp 300 300 #Constant temperature with 300K (Nuclie temperature)
tsmear 0.0009500446 #Smearing temperature with 300K (electronic temperature.) this value doesn't need to be same wt mdtemp

#Cell and atoms definition
acell 16.008475418 16.008475418 21.927380068000002
#rprim 1 0 0
#0 1 0
#0 0 1
rprim 8.01423379918610E+00 1.20982016860343E-20 0.00000000000000E+00
-4.00711689959304E+00 6.94053006196304E+00 0.00000000000000E+00
6.71119164109558E-16 1.16241249017091E-15 1.09602077035896E+01

natom 32 ntypat 2 typat 16*1 16*2 znucl 25 83
#nband 104 #18*2*2*2 (including SOC)
xcart # Supercell size 2x2X2, FYI this supercell is way too small for MD!
0.00000000 0.00000000 0.00000000 #M
0.00000000 0.00000000 10.96020770 #M
-4.00711690 6.94053006 0.00000000 #M
-4.00711690 6.94053006 10.96020770 #M
8.01423380 0.00000000 0.00000000 #M
8.01423380 0.00000000 10.96020770 #M
4.00711690 6.94053006 0.00000000 #M
4.00711690 6.94053006 10.96020770 #M
0.00000000 0.00000000 5.48010385 #M
0.00000000 0.00000000 16.44031156 #M
-4.00711690 6.94053006 5.48010385 #M
-4.00711690 6.94053006 16.44031156 #M
8.01423380 0.00000000 5.48010385 #M
8.01423380 0.00000000 16.44031156 #M
4.00711690 6.94053006 5.48010385 #M
4.00711690 6.94053006 16.44031156 #M
-0.00000000 4.62702004 2.74005193 #B
-0.00000000 4.62702004 13.70025963 #B
-4.00711690 11.56755010 2.74005193 #B
-4.00711690 11.56755010 13.70025963 #B
8.01423380 4.62702004 2.74005193 #B
8.01423380 4.62702004 13.70025963 #B
4.00711690 11.56755010 2.74005193 #B
4.00711690 11.56755010 13.70025963 #B
4.00711690 2.31351002 8.22015578 #B
4.00711690 2.31351002 19.18036348 #B
0.00000000 9.25404008 8.22015578 #B
0.00000000 9.25404008 19.18036348 #B
12.02135070 2.31351002 8.22015578 #B
12.02135070 2.31351002 19.18036348 #B
8.01423380 9.25404008 8.22015578 #B
8.01423380 9.25404008 19.18036348 #B

Run this in sequential first, and report on your errors, as per your later post. Please read the new parallelization turorials http://www.abinit.org/documentation/hel ... elism.html as well - I am not sure your npfft is valid.