The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Concerning the WARNINGS, the self consistent algorithm "failed" because it 
was unable to find a minimum energy along a search direction, but as you 
saw the energy was roughly constant (to machine precision). My guess is 
that your tolvrs 1.0e-19 could be exageratedly tight: the energy stops 
varying to within numerical noise and the convergence becomes complicated. 
You probably could have stopped earlier (even though as everyone tells 
you, you need very well converged results for RF and especially strain 
perturbations).

You should, as we remind almost everyone who posts, 
(http://www.abinit.org/community/?text=netiquette) include full outputs, 
where we could have seen whether the convergence of the energy, residuals 
etc... was already sufficient. We also need platform, os, etc... This 
isn't hard, just boring!

You should consider moving to 4.4 as soon as possible (4.4.3 probably), or 
at least trying to see whether your bug reappears for later versions.

The calculation looks finished and your files look whole, try running just 
the last DTSET with ird1wf3 1 (after having saved everything and moved 
NiTio_DS3_1WFx to NiTii_DS3_1WFx).

If possible run under gdb/dbx to see in which routine the crash happens 
(just run "gdb abinis" then run < NiTi.files): when it crashes it should 
give you the name of the routine it was in last. Your files are too huge 
to transfer and test here, so try to reproduce the same with very few kpts 
and a ridiculously low cutoff.


Matthieu


On Mon, 29 Nov 2004, 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

--
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52