The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello,

regarding 1., Xavier sent a mail a few days ago (read the archives). 
"dosdeltae"

For your other problems, try 4.2 first. The bugs are probably fixed. 
Re-post a mail if it doesn't work. This is a general rule: see if the 
latest version works, otherwise you'll keep digging up old bugs.


I tried your input with 4.2.2. and

>>>>>>>>>>>
 ioarr: writing density data
 ioarr: file name is outtest_DEN
 ioarr: data written to disk file outtest_DEN
 about to write to the DOS file 
 tetrahedron : integrate to  7.20000000E+01
================================================================================

 ----iterations are completed or convergence reached----

 outwf  : write wavefunction to file outtest_WFK
>>>>>>>>>>>


Matthieu


On Fri, 14 Nov 2003 kulkova@ms.tsc.ru wrote:

> We are beginners in ABINIT and would like to ask you some simple questions.
> 
> 1. What is parameter responsible for energy step in DOS calculation š
> (10001 default -- it is too much)
>
> 2. We tried to do 5.1.-test for AlAs with 15 nstep and 50 nstep. It is
> OK for first case but we have problem with second one and recommendation
> to connect with ABINIT group.
>
> 3. Actually we have problems with prtdos -- some time šthe DOS
> calculated and another one we have not DOS file. We read the answer on
> the same question in the forum but it is not understandable as we use
> automatic generation of k-point greed
> 
> ===> šout file ================================
> šAt SCF step š š8, etot is converged :
> š for the second time, diff in etot= š6.626E-09 < toldfe= š3.675E-07
> 
> šCartesian components of stress tensor (hartree/bohr^3)
> š sigma(1 1)= š2.23787281E-05 šsigma(3 2)= š0.00000000E+00
> š sigma(2 2)= š2.23787281E-05 šsigma(3 1)= š0.00000000E+00
> š sigma(3 3)= š2.23787281E-05 šsigma(2 1)= š0.00000000E+00
> 
> šioarr: writing density data
> šioarr: file name is t5xo_DEN
> šioarr: data written to disk file t5xo_DEN
> 
> šget_full_kgrid: BUG -
> š indkpt(ikpt) is still 0
> š no irred kpoint is equiv to ikpt š š 24
> š Action : contact ABINIT group.
> 
> šDelivered š š2 WARNINGs and š 0 COMMENTs to log file.
> 
> šleave_new : decision taken to exit ...
> ====================================
> 
> ===> corresponding in file ==============
> # AlAs 
> #
> acell 5.62 š 5.62 š5.62 Angstr
> rprim
> š š š 0.00000 š0.50000 š0.50000
> š š š 0.50000 š0.00000 š0.50000
> š š š 0.50000 š0.50000 š0.00000
> chkprim 0
> tolmxf š5.0d-5
> ntype 2
> zatnum 13 33
> natom 2
> type š1 2 š
> xred
> š 0.0 š0.0 š0.0
> š 0.25 0.25 0.25
> occopt 3
> nband 36
> ecut 35.0
> prtden 1
> prtdos 2
> tsmear 0.01
> kptopt 1
> ngkpt 6 6 6
> nstep 50
> toldfe 1.0d-5 eV
> diemac 30.0
> =============================
> 
> What is wrong in our in.file. What is Right way to calculate DOS and SCF 
> for 
> insulators? (occopt=1 is it necessary to change in non-SCF calculation for 
> DOS)
> 
> We use 4.03 version.
> 
> Sincerely yours
> 
> Svetlana Kulkova
> 

-- 
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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