paral_rf variable
Posted: Thu Feb 02, 2012 3:28 pm
I have a problem during nlo calculations. There is a couple of separate tasks wich looks as follows:
The last one always fails when I use more than 1 processors. It says something like can't read wave function file. But it Success when I use only one processor. The question is how can I prepair input file to force calculation of last task only using one processor. Is it paral_rf variable helpful?
Code: Select all
################################################################################
# LINEAR AND NON-LINEAR RESPONSE CALCULATION
################################################################################
ndtset 5 jdtset 1 2 3 4 5
# 1: SCF calculation: GS WF in the BZ
#-------------------------------------
prtden1 1 # Print electronic density
kptopt1 1
toldfe1 1.0d-12
# 2: non SCF calculation: GS WF in the whole BZ
#----------------------------------------------
getden2 1 # Get density from set 1
kptopt2 2
iscf2 -2
getwfk2 1 # Get WF from set 1
tolwfr2 1.0d-22 # Use WF criterion since iscf < 0
nband2 52 # Explicit number of valence bands
# 3: ddk on the MP grid of k-points
#----------------------------------
getwfk3 2
kptopt3 2
rfdir3 1 1 1
rfelfd3 2 # Derivative of GS WF with respect to k
tolwfr3 1.0d-22
nband3 52
# 4: ddE on the MP grid of k-points
#-----------------------------------
getwfk4 2
getddk4 3 # Get derivatives from set 3
kptopt4 2
prtden4 1
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 16
rfelfd4 3 # Generate of the 1st-order response using ddk of 3
tolvrs4 1.0d-12
nband4 52
prepanl4 1
# 5: 3DTE calculation
#--------------------
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 16
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1
nband5 52
The last one always fails when I use more than 1 processors. It says something like can't read wave function file. But it Success when I use only one processor. The question is how can I prepair input file to force calculation of last task only using one processor. Is it paral_rf variable helpful?