Hello Dear abinit usrs,

I am trying to repeat the NLO calculation of BaTiO3 recently. After much effort, i still can not obtain the results. Hope someone could help me out.

I am sorry i cannot using the 'Upload attachment' for my input file, so i have to paste them instead.

This is my structure optimization input file

############################################

spgroup 99

ngkpt 10 10 10

natom 5

ntypat 3

znucl 56 22 8

brvltt -1

natrd 4

typat 1 2 3 3

acell 3.994 3.994 4.033 Angstrom

angdeg 90.000 90.000 90.000

xred 0.000 0.000 0.000

0.500 0.500 0.512

0.500 0.500 0.006

0.000 0.500 0.500

ixc 1

#Definition of the scf procedure

#******************************

iscf 5

nstep 1500

#Definition of the plane wave basis

#************************************

ecut 50

ecutsm 0.5

dilatmx 1.05

nshiftk 1

shiftk 0.5 0.5 0.5

#Structural relaxation

#*********************

ionmov 2

optcell 0

tolvrs 1.0d-15

tolmxf 1.0d-5

ntime 1500

# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step

optforces 1

########################################################

and the output seems everything is OK except several WARNINGS about ‘Potential-based CG line minimization has trouble to converge.’，and then i search the forum one post said it is not a problem,because the wavefuction is actually converged

then i do the NLO calculation using the optimized parameter and the following is my input files

###################################################

spgroup 99

natom 5

ntypat 3

znucl 56 22 8

brvltt -1

natrd 4

typat 1 2 3 3 3

acell 3.944 3.944 4.033 Angstrom

angdeg 90.000 90.000 90.000

xred -7.9601674852E-19 -7.9601674853E-19 1.2874227760E-02

5.0000000000E-01 5.0000000000E-01 5.2638115439E-01

5.0000000000E-01 5.0000000000E-01 -1.3986167188E-02

2.2472869684E-19 5.0000000000E-01 4.9636539252E-01

5.0000000000E-01 2.2472869683E-19 4.9636539252E-01

ixc 3

#Parameters of the SCF cycles

#****************************

iscf 5

nstep 1000

#Plane wave basis and k-point grid

#*********************************

ecut 50

ecutsm 0.5

dilatmx 1.05

ngkpt 10 10 10

nshiftk 1

shiftk 0.5 0.5 0.5

ndtset 5 jdtset 1 2 3 4 5

#DATASET1 : scf calculation: GS WF in the BZ

#********************************************

prtden1 1

kptopt1 1

toldfe1 1.0d-10

#DATASET2 : non scf calculation: GS WF in the whole BZ

#*****************************************************

getden2 1

kptopt2 2

iscf2 -2

getwfk2 1

tolwfr2 1.0d-20

nband2 20

#DATASET3 : ddk on the MP grid of k-points

#*****************************************

getwfk3 2

rfdir3 1 1 1

rfelfd3 2

tolwfr3 1.0d-20

nband3 20

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 2

tolvrs4 1.0d-10

rfelfd4 3

nband4 20

kptopt4 2

prepanl4 1

#DATASET5 : 3DTE calculation

#***************************

getden5 1

get1den5 4

getwfk5 2

get1wf5 4

nband5 20

kptopt5 2

optdriver5 5

rf1elfd5 1

rf1phon5 1

rf1atpol5 1 5

rf1dir5 1 1 1

rf2elfd5 1

rf2dir5 1 1 1

rf3elfd5 1

rf3dir5 1 1 1

nbdbuf 0

##############################################

when it finished , the log file come up with thounds of WARNING but still finished, and the WARNING most concentrate in the 'cgwf3.F90:702:WARNING' and the last of my log file it said 'The dynamical matrix was incomplete : phonon frequencies may be wrong ...' and 'matrix of third-order energies incomplete changes in the dielectric susceptibility may be wrong.' According to the Frecuently asked questions' ,mverstra said the dynamical matrix was incomplete owing to not all the purturbation was included, so i just neglected this warning and go ahead. after merging the add files i run anaddb it come up with the following.

(except for gamma, not yet able to use time-reversal symmetry)

Now the whole DDB is in central memory

gtblk9 : enter gtblk9

gtblk9 :

Unable to find block corresponding to the following specifications :

Type (rfmeth) = 1

ider qphon(3) qphnrm rfphon rfelfd rfstrs

1 0.00 0.00 0.00 0.00 1 0 0

2 -0.00 -0.00 -0.00 0.00 1 0 0

gtblk9 : enter gtblk9

gtblk9 :

Unable to find block corresponding to the following specifications :

Type (rfmeth) = 1

ider qphon(3) qphnrm rfphon rfelfd rfstrs

1 0.00 0.00 0.00 0.00 1 2 0

2 -0.00 -0.00 -0.00 0.00 1 2 0

gtblk9 : enter gtblk9

gtblk9 :

Unable to find block corresponding to the following specifications :

Type (rfmeth) = 3

ider qphon(3) qphnrm rfphon rfelfd rfstrs

1 0.00 0.00 0.00 1.00 1 2 0

2 0.00 0.00 0.00 1.00 0 2 0

3 0.00 0.00 0.00 1.00 0 2 0

Segmentation fault (core dumped)

###############################################

and no output at al, i have no idea what should do next to fix these problem,please help me. Thanks in advanced

Xiaole