I have run a job about computation of non-linear optical susceptibilities for two months, unfortunately, the job was killed by my careless manager.
The job was stopped in DATASET4, and most job of this DATASET has been completed.
If I want to continue the job from the end of DATASET4 , how to do that ?
Thanks !
the input file is supplied :
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 5
#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 # is it need to set nband in dataset1 ??
#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 0