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["Jorissen Kevin" <Kevin.Jorissen@ua.ac.be>]

Dear abinit users,
 
This is a follow up to a thread about the same calculation that appeared on 
the forum a few weeks ago.
I will ask three questions in this e-mail :
1/ about the values I obtained from abinis 4.3.3
2/ about problems using anaddb 4.3.3
3/ about problems using abinis 4.4.2 and 4.4.3
 
 
1/ *************************************************************
I try to calculate elastic constants of NiTi using abinit v. 4.3.3, compiled 
with ifc 7.1 on a intel xeon machine running linux debian.
 
Thanks to the help of the forum, I was able to complete the 'abinis' part of 
the calculation, using the following input file NiTi.in :
 
>> BEGINNING OF FILE
#TiNi calculation of elastic constants
ndtset 2
# For reduction of memory demands
mkmem 0
mkqmem 0
mk1mem 0
mffmem 0
# Set 1 : initial self-consistency
kptopt1 1
tolvrs1 1.0d-19
iscf1 5
# Set 2 : response-function strain calculation
rfdir2 1 0 0
nqpt2 1
qpt2 0 0 0
rfstrs2 3
getwfk2 -1
kptopt2 2
tolvrs2 1.0d-12
iscf2 3
diemix2 0.5
prtwf2 0
#common input data
acell 3*5.7165
ecut 76
natom 2
nband 18
ngkpt 12 12 12
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 200
ntypat 2
rprim 1 0 0 0 1 0 0 0 1
occopt 4
tsmear 0.02
typat 1 2
xred 0.0 0.0 0.0 0.5 0.5 0.5
zatnum 22 28
<< END OF FILE
 
The log file shows me no reason to mistrust the calculation.
I show here a small section of the NiTi.out file : 
>>BEGINNING OF SECTION

  Rigid-atom elastic tensor , in cartesian coordinates,
     j1       j2             matrix element
  dir pert dir pert     real part    imaginary part
   1    5   1    5    0.0073636566    0.0000000000
   1    5   1    6    0.0000000000    0.0000000000
   2    5   1    5    0.0058674162    0.0000000000
   2    5   1    6    0.0000000000    0.0000000000
   3    5   1    5    0.0058674162    0.0000000000
   3    5   1    6    0.0000000000    0.0000000000
   1    6   1    5    0.0000000000    0.0000000000
   1    6   1    6    0.0024582518    0.0000000000
   2    6   1    5    0.0000000000    0.0000000000
   2    6   1    6    0.0000000000    0.0000000000
   3    6   1    5    0.0000000000    0.0000000000
   3    6   1    6    0.0000000000    0.0000000000
 
<< END OF SECTION
 
That means elastic constants of 108 GPa, 86 GPa and 36 GPa are found, while 
in experiment values of  about 160, 130 and 35 are measured.  FP(L)APW 
results typically get like 180, 150 and 50 - by no means perfect, but a lot 
better than the numbers I found with abinit.
When repeating the calculation using ecut 95 and ngkpt 16 16 16, changes in 
the calculated values are smaller than 1 GPa.
(I also repeated the calculation using executables compiled with -O0 for all 
libraries and subroutines, with no difference w.r.t. the optimized 
executables.)
 
2/ 
**********************************************************************************
I tried to use anaddb (although I was told in a previous mail on the forum 
that for this simple material, this is not necessary), using an input file 
taken from the tests :
 
<< BEGINNING OF FILE
!ithis is the continuing calculation of t01 in abaddb
!for GaAs in hypothetical wurzite (hexagonal) structure
!the flags
dieflag 3  !the frequency dependent dielectric tensor is calculated
elaflag  3  !the flag for the elastic constant
 piezoflag 3
instrflag 1  !the flag for the internal strain tensor
!the effective charge part
asr 1
chneut  1
! Wavevector list number 1
nph1l 1 !number of phonons in list 1
qph1l  0.0 0.0 0.0 1.0 !the Gamma point
! Wave vector list no. 2
nph2l 1  !number of phonons in list 2
qph2l 0.0 0.0 1.0 0.0  ! why here
>> END OF FILE
 
I get suspicious comments and a bug warning in the corresponding log file 
ab.log :
<< SECTION FROM AB.OUT
 gtblk9 : COMMENT -
  The blok     1 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    3    1    3    1   51
 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
 asria9 : imposition of the ASR for the interatomic forces.
 fxphas : BUG -
  The eigenvector number   3 has zero norm.
  Action : contact ABINIT group.
 Delivered    1 WARNINGs and   9 COMMENTs to log file.
 leave_new : decision taken to exit ...
FORTRAN STOP  1
>> END SECTION FROM AB.OUT
 
Full ab.out and ab.log files from anaddb are attached to this mail.
Commenting some statements in the ab.in file that I considered unnecessary 
did not change the behaviour of anaddb at all.
 
 
3/ 
***********************************************************************************
I tried also to use the 4.4 series of abinit, since it seems a lot of 
progress has been made for rf calculations.
However, both 4.4.2 and 4.4.3 crash with an adress error in the second 
dataset :
 
>> PART OF LOG FILE
 inwffil: copy wf on disk file NiTi_1WF1
 loper3 about to open unit  12 for file=NiTi_1WF2
  chkexi : openexit,iexit,tsec(1)-tcpu_last           1           0
   22.1201782226562
     iter   2DEtotal(Ha)       deltaE(Ha) residm    vres2
 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  48  48  48
         ecut(hartree)=     76.000   => boxcut(ratio)=   2.13963
 Non-SCF iterations; k pt #    1  k=  0.04167  0.04167  0.04167  band 
residuals:

** Address Error **

End of diagnostics
<< END PART OF LOG FILE
 
If the rest of these output files are interesting, I will put them on the 
forum / ftp server.
 
 
 
 
Thank you for your time,
 
Kevin.
 
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   
(http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen@ua.ac.be

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