ixc=1 problem in nonlinear response calculation
Posted: Thu May 19, 2011 10:32 am
Dear all,
I have a problem in the nonlinear response calculation.
The input file is show below.
When I used the LDA pseudopotential files(LDA_TM) and the ixc = 1, the calculation will stop and the log file shows：
____________________________________________________________________
"chkint_prt: ERROR -
Context : the value of the variable ixc is 1.
The value of the input variable optdriver is 5, while it must be
different from one of the following: 5
Action : you should change the input variables optdriver or ixc.
"_____________________________________________________________________
If I changed ixc=3 , the calculation will finish sucessfully.
But the log file will show a WARNING:
--------------------------------------------------------------------------------------------------
pspatm: WARNING -
Pseudopotential file pspxc= 1,
not equal to input ixc= 3.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
--------------------------------------------------------------------------------------------------
Anyone can give me some suggestions? Thank you!
I have a problem in the nonlinear response calculation.
The input file is show below.
Code: Select all
# Linear and nonlinear response calculation
# Perturbations: electric fields & atomic displacements
# (M. Veithen, 21.4.2005)
#Definition of lattice parameters
#********************************
acell 2.1514196567E+01 1.0930762115E+01 2.1913430467E+01 Bohr
angdeg 90.00000000 89.15405976 90.00000000
#Definition of atomic positions and types
#*************************************
natom 32
ntypat 3
znucl 11 33 34
typat 8*1 8*2 16*3
xred 9.7952872705E-01 4.7802694231E-01 7.6400207817E-01
2.3853805048E-01 9.8178542576E-01 2.4386528385E-01
4.7998601442E-01 5.0972762118E-01 7.3663927906E-01
7.3818964742E-01 5.2768042659E-01 5.0131769572E-01
9.7952872705E-01 -4.7802694231E-01 1.2640020782E+00
2.3853805048E-01 -9.8178542576E-01 7.4386528385E-01
4.7998601442E-01 -5.0972762118E-01 1.2366392791E+00
7.3818964742E-01 -5.2768042659E-01 1.0013176957E+00
7.4380025684E-01 9.3299475525E-01 7.7576256468E-01
2.9307365002E-04 9.1639727973E-01 -4.2041522417E-03
2.4094987151E-01 5.4607695553E-01 9.6440799078E-01
4.9815309108E-01 9.8226685013E-01 9.5348113633E-01
7.4380025684E-01 -9.3299475525E-01 1.2757625647E+00
2.9307365002E-04 -9.1639727973E-01 4.9579584776E-01
2.4094987151E-01 -5.4607695553E-01 1.4644079908E+00
4.9815309108E-01 -9.8226685013E-01 1.4534811363E+00
9.6396337901E-01 9.7936941322E-01 7.9685495820E-01
2.2929107707E-01 5.1868627655E-01 7.6630383948E-01
4.6092710204E-01 5.8373017861E-01 9.8874037255E-01
5.0203857945E-01 9.8897530069E-01 2.5480739275E-01
7.1231004160E-01 9.7372615953E-01 9.8154633776E-01
2.1614239417E-01 9.5830849506E-01 9.9433331845E-01
9.9806264760E-01 4.8087697596E-01 5.1414702901E-01
7.3031610201E-01 5.3770831975E-01 7.5162494626E-01
9.6396337901E-01 -9.7936941322E-01 1.2968549582E+00
2.2929107707E-01 -5.1868627655E-01 1.2663038395E+00
4.6092710204E-01 -5.8373017861E-01 1.4887403726E+00
5.0203857945E-01 -9.8897530069E-01 7.5480739275E-01
7.1231004160E-01 -9.7372615953E-01 1.4815463378E+00
2.1614239417E-01 -9.5830849506E-01 1.4943333184E+00
9.9806264760E-01 -4.8087697596E-01 1.0141470290E+00
7.3031610201E-01 -5.3770831975E-01 1.2516249463E+00
ixc 3 # ???
#Parameters of the SCF cycles
#****************************
iscf 7
nstep 100
#Plane wave basis and k-point grid
#*********************************
ecut 45
ecutsm 0.5
dilatmx 1.05
ngkpt 4 6 4
nshiftk 1
shiftk 0.5 0.5 0.5
ndtset 2
#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
prtden1 1
kptopt1 1
toldfe1 1.0d-12
#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-22
nband2 72
#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-22
nband3 72
kptopt3 2
#DATASET4 : ddE on the MP grid of k-points
#*****************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 32
tolvrs4 1.0d-12
rfelfd4 3
nband4 72
kptopt4 2
prepanl4 1
#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 72
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 32
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1
nbdbuf 0When I used the LDA pseudopotential files(LDA_TM) and the ixc = 1, the calculation will stop and the log file shows：
____________________________________________________________________
"chkint_prt: ERROR -
Context : the value of the variable ixc is 1.
The value of the input variable optdriver is 5, while it must be
different from one of the following: 5
Action : you should change the input variables optdriver or ixc.
"_____________________________________________________________________
If I changed ixc=3 , the calculation will finish sucessfully.
But the log file will show a WARNING:
--------------------------------------------------------------------------------------------------
pspatm: WARNING -
Pseudopotential file pspxc= 1,
not equal to input ixc= 3.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
--------------------------------------------------------------------------------------------------
Anyone can give me some suggestions? Thank you!