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["D. R. Hamann" <drh@bell-labs.com>]

Dear Kevin,

Beyond Matthieu's reply, I've noted a few things in your input file
that are possible causes of trouble.  First of all, you are doing
much too much for the elastic constants of this system.  A better
model is Test_v4/t64.in, an elastic constant calculation for Al.
NiTi is a metal, so Dataset 2, the d/dk calculation needed for the
piezoelectric constant of insulators, is useless.  For the same reason,
rfelfd and getddk should be eliminated from your RF dataset.  Since the
NiTi structure is so simple, there is no atomic relaxation with strain
so rfphon and rfatpol are not needed.  Finally, since NiTi is cubic,
rfdir 1 0 0 will give you all the elastic constants.  You can still
process the DDB file through anaddb to convert the output units to GPa.

I'm now running my version of your input modified as above to see if
I get a crash, but it is probably going to take all day.  This turned
up a typo in your data: you had mk"L"mem 0 when I'm sure you wanted
mk1mem 0, which easily exhausted the memory on my laptop.  You also
might want prtwf 0 for the RF calculation.

Finally, if you move to 4.4, the convergence of metallic RF calculations
has been significantly improved and you can use iscf=5.

Don Hamann

Jorissen Kevin wrote:

Dear abinit users,

 

I'm using abinit 4.3.3 to calculate response properties (I'm mainly interested in its elastic constants) of cubic NiTi.

I am using the input file specified below, which is very similar to Test_v4/t67.in.

The first two datasets seem to finish correctly, but an error occurs in the third dataset (I have run the calculation twice, obtaining the crash at exactly the same point).

 

As my experience with abinit is limited, and I am using a perhaps more advanced feature of the code, I hope that you will be able to point out my error from the information given below.

 

 

 

 

 

 

At the moment of the crash, I have the following NiTi_STATUS :

 

jaws> more backupofcrash/NiTi_STATUS

 Status file, with repetition rate  49, status number  1535367

  Level abinit         : call driver
  Level driver         : call respfn
  jdtset  =    3
  Level respfn         : call loper3
  Level loper3         : call scfcv3
  respcase=   13
  Level scfcv3         : call vtorho3
  istep   =   41
  Level vtorho3        : call kpgstr
  isppol  =    1
  ikpt    =  124
jaws>

In the log file, in the section of dataset 3, I find hundreds of WARNINGS of the following type :

 

 cgwf3: WARNING -
  New trial energy at line       4 =  -1.332355E+03
     is higher than former: -1.332355E+03

 

The two energies mentioned seem to be identical in all printed digits.  This warning has once been reported on the forum, but with no explanation following.

 

There are also hdr_check warnings since the k-mesh has changed, but I assume these are normal.

 

 

The end of the log file does not show anything suspicious :

 

 Non-SCF iterations; k pt #   50  k=  0.12500  0.29167  0.12500  band residuals:
  3.75E-19  3.27E-18  1.48E-18  3.73E-18  4.65E-18  6.01E-18  1.67E-17  1.40E-17
  1.50E-18  7.75E-18  1.37E-17  1.58E-17  1.74E-17  1.93E-18  9.45E-18  3.45E-17
 -1.00E-01 -1.00E-01
 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now =  712913

 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points.

 ETOT 41   1.3755743821956    -3.610E-08 3.624E-16 8.450E-11

 At SCF step   41       vres2   =  8.45E-11 < tolvrs=  1.00E-10 =>converged.

(END of the file)

 

 

Files present at this stage of the calculation :

jaws> lr
-rwxr-xr-x  1 jorissen users         57 Oct 17 15:27 NiTi.files
-rw-r--r--  1 jorissen users     305169 Oct 17 15:27 28ni.pspnc
-rw-r--r--  1 jorissen users     305169 Oct 17 15:27 22ti.pspnc
-rw-r--r--  1 jorissen users        777 Nov 25 17:27 NiTi.in
-rw-rw-r--  1 jorissen users   99351466 Nov 25 19:21 NiTio_DS1_WFK
-rw-rw-r--  1 jorissen users      15613 Nov 25 19:21 NiTio_DS1_DDB
-rw-rw-r--  1 jorissen users          0 Nov 25 19:30 NiTi_1WF2
-rw-rw-r--  1 jorissen users 1537398898 Nov 26 04:15 NiTio_DS2_1WF7
-rw-rw-r--  1 jorissen users 1537398898 Nov 26 11:22 NiTio_DS2_1WF8
-rw-rw-r--  1 jorissen users 1537398898 Nov 26 21:11 NiTio_DS2_1WF9
-rw-rw-r--  1 jorissen users  224195158 Nov 27 00:29 NiTio_DS3_1WF1
-rw-rw-r--  1 jorissen users  224195158 Nov 27 04:52 NiTio_DS3_1WF4
-rw-rw-r--  1 jorissen users 1537398898 Nov 28 02:56 NiTio_DS3_1WF10
-rw-rw-r--  1 jorissen users  223561126 Nov 28 02:57 NiTi_WFKQ
-rw-rw-r--  1 jorissen users  223561126 Nov 28 02:57 NiTi_WFGS
-rw-rw-r--  1 jorissen users        392 Nov 28 06:20 NiTi_STATUS
-rw-rw-r--  1 jorissen users    8942556 Nov 28 06:20 NiTi_KG
-rw-rw-r--  1 jorissen users     336050 Nov 28 06:20 NiTi.out
-rw-rw-r--  1 jorissen users    8277211 Nov 28 06:20 log
jaws>

 

 

 

 

 

The NiTi.in file :

 

jaws> more NiTi.in
#TiNi calculation of elastic constants

ndtset 3
# For reduction of memory demands
mkmem 0
mkqmem 0
mklmem 0
mffmem 0

# Set 1 : initial self-consistency
kptopt1 1
tolvrs1 1.0d-19
iscf1 5

#set 2 the ddk
rfelfd2 2 # only derivative of the gs wf
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0 #only the gamma point
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-20

# Set 3 : response-function strain calculation
rfphon3 1
rfatpol3 1 2
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0 0 0
rfstrs3 3
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-10
iscf3 3
diemix3 0.5

#common input data

acell 3*5.7165
ecut 76
iscf 5
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

jaws>

 

Thank you very much for your time,

 

 

 

 

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

 

-- 
D. R. Hamann				Phone: 908-582-4454
Director, Theoretical Materials    	Fax:   908-582-4702
  Physics Research (retired)		email: drh@physics.bell-labs.com
Bell Laboratories 
Lucent Technologies
700 Mountain Ave, Room 1D-371
Murray Hill, NJ 07974-0636 USA