Dear every one:
I want to calculate the phonon dispersion under finite electric field with the response function method. Followed the steps attached under the berropt input variable I first do a ground state under the electric field and then I do a phonon calculation. But I always encounter a problem like that as showed below:
-P-0000 leave_test : synchronization done...
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
Subroutine Unknown:0:BUG
The value of cond_number is4 but it should be positive and < 4.
Action : contact ABINIT group.
.Delivered 10 WARNINGs and 43 COMMENTs to log file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Subroutine Unknown:0:BUG
The value of cond_number is4 but it should be positive and < 4.
Action : contact ABINIT group.
.Delivered 10 WARNINGs and 43 COMMENTs to log file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
Subroutine Unknown:0:BUG
The value of cond_number is4 but it should be positive and < 4.
Action : contact ABINIT group.
CHARACTER: Data type name: CHARACTER Kind value: 1
==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub ................ 2147483647
xmpi_bsize_ch .............. 1
xmpi_bsize_int ............. 4
xmpi_bsize_sp .............. 4
xmpi_bsize_dp .............. 8
xmpi_bsize_spc ............. 8
xmpi_bsize_dpc ............. 16
xmpio_bsize_frm ............ 4
xmpi_address_kind .......... 8
xmpi_offset_kind ........... 8
MPI_WTICK .................. 1.000000000000000E-006
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 7.0.5
Build target : x86_64_linux_intel11.1
Build date : 20150913
=== Compiler Suite ===
C compiler : intel11.1
CFLAGS : -g -O2 -vec-report0
C++ compiler : gnu11.1
CXXFLAGS : -g -O2 -mtune=native -march=native -mfpmath=sse
Fortran compiler : intel11.1
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc
=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon
=== MPI ===
Parallel build : yes
Parallel I/O : yes
Time tracing : no
GPU support : no
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : libxc-fallback+atompaw-fallback+bigdft-fallback+wannier90-fallback
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : netcdf-fallback+etsf_io-fallback
=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
MPI process (rank: 12) terminated unexpectedly on c318-215.ls4.tacc.utexas.edu
Exit code -5 signaled from c307-302
MPI process (rank: 0) terminated unexpectedly on c307-302.ls4.tacc.utexas.edu
MPI process (rank: 24) terminated unexpectedly on c318-308.ls4.tacc.utexas.edu
MPI process (rank: 40) terminated unexpectedly on c338-309.ls4.tacc.utexas.edu
forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
libirc.so 00002B378D0D251D Unknown Unknown Unknown
libirc.so 00002B378D0D1025 Unknown Unknown Unknown
libifcore.so.5 00002B378CD2020C Unknown Unknown Unknown
libifcore.so.5 00002B378CC90F45 Unknown Unknown Unknown
libifcore.so.5 00002B378CCA0BC2 Unknown Unknown Unknown
libpthread.so.0 000000347120ECA0 Unknown Unknown Unknown
......
after the unknown the job ended.
The input file is attached below:
#Definition of the elementary cell
#*********************************
acell 3*10.62
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
#Definition of the atoms
#***********************
natom 2
ntypat 2
znucl 13 33
typat 1 2
ixc 3
xred 0.00 0.00 0.00
0.25 0.25 0.25
#Definition of the SCF procedure
#*******************************
iscf 5
nstep 100
nband 4
nbdbuf 0
#Definition of the plane wave basis set
#**************************************
ecut 3
ecutsm 0.5
dilatmx 1.05
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
tolvrs 1.0d-20
#autoparal 1
#paral_kgb 0
# ndtset 11
ndtset 12
jdtset 11 12 21 22 23 31 32 33 34 35 36 37 #different parameter
nsym2? 1 # phonon calculation should be set to be 1
nsym3? 1
berryopt11 -1 rfdir11 1 1 1
berryopt12 4 efield12 0.0001 0.0 0.0 #scf in efield
berryopt2? 4 efield2? 0.0001 0.0 0.0
berryopt3? 4 efield3? 0.0001 0.0 0.0
getwfk12 11
###ground state changed to the efield state
# Crystalline AlAs : computation of the phonon spectrum
# ndtset 10
#Set 1 : ground state self-consistency
# getwfk12 0 # Cancel default
kptopt12 2 # Automatic generation of k points, taking
# into account the symmetry
nqpt12 0 # Cancel default
tolvrs12 1.0d-18 # SCF stopping criterion (modify default)
rfphon12 0 # Cancel default
#Q vectors for all datasets
#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.
nqpt2? 1 # One qpt for each dataset (only 0 or 1 allowed)
nqpt3? 1 # This is the default for all datasets and must
# be explicitly turned off for dataset 1.
qpt22 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt23 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt31 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt33 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt34 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt35 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt36 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt37 -2.50000000E-01 5.00000000E-01 2.50000000E-01
#Set 2 : Response function calculation of d/dk wave function
iscf22 -3 # Need this non-self-consistent option for d/dk
kptopt22 3 # Modify default to use time-reversal symmetry
rfphon22 0 # Cancel default
rfelfd22 2 # Calculate d/dk wave function only
tolwfr22 1.0d-22 # Use wave function residual criterion instead
#Set 3 : Response function calculation of Q=0 phonons and electric field pert.
getddk23 22 # d/dk wave functions from last dataset
kptopt23 3 # Modify default to use time-reversal symmetry
rfelfd23 3 # Electric-field perturbation response only
#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets)
getwfk2? 12 # Use GS wave functions from dataset1
# kptopt3? 3 # Need full k-point set for finite-Q response
# rfphon3? 1 # Do phonon response
rfatpol2? 1 2 # Treat displacements of all atoms
rfdir2? 1 1 1 # Do all directions (symmetry will be used)
getwfk3? 12 # Use GS wave functions from dataset1
kptopt3? 3 # Need full k-point set for finite-Q response
rfphon3? 1 # Do phonon response
rfatpol3? 1 2 # Treat displacements of all atoms
rfdir3? 1 1 1 # Do all directions (symmetry will be used)
tolvrs3? 1.0d-8 # This default is active for sets 3-10
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
Can anyone help me ? please!
Thank you a lot!
Bestwishes
onion
phonon spectro under finite electric field with rf
Moderators: mverstra, joaocarloscabreu