Boltztrap-STOP error in factorization

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Janpreet Sidhu
Posts: 16
Joined: Thu Apr 04, 2013 1:09 pm
Location: India

Boltztrap-STOP error in factorization

Post by Janpreet Sidhu » Mon Aug 29, 2016 11:34 am

Im using Abinit Code for band structure calculations. To calculate transport properties using Boltztrap code, i have printed input files for Boltztrap code using following input in Abinit:

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#defination of k -point grid
kptopt1 4
ngkpt1 6  6 2
prtden1  1
toldfe1 5.0d-7

#Dataset 2 :
prtbltztrp2 1           # boltztrap output
iscf2    -2
getden2  -1
kptopt2  4
ngkpt2 12 12 4
nband2   80
tolwfr2  1.0d-12

After this four files have been generated, viz. .ns_energyso, .struct, .def and .intrans. (attached here)

when i run Boltztrap code. using

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../../../../src/x_trans BoltzTraP -so

then on terminal display:

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 ================ BoltzTraP vs 1.2.5 =============
STOP error in factorization
11.2u 0.0s 0:11.40 98.6% 0+0k 10720+16io 16pf+0w

When i checked .outputtrans file, the calculation stopped at

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 Allocating engre...
 engre allocated
 About to enter fite4...
fite4 matrix setup:     0.192
 inf =            1

From file fite4.F90 in src folder of Boltztrap source code,

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  WRITE(6,'(A,f10.3)') 'fite4 matrix setup:',t2-t1
!  print*,'xx',SUM(hmat)
! LU factorization of hmat matrix, kept in 2 triangular blocks of the matrix
  CALL DGETRF(bs%nkpt-1,bs%nkpt-1,hmat,bs%nkpt-1,ipiv,inf)
!  print*,'xx',SUM(hmat)
  write (6,*) 'inf = ', inf
  IF(inf/=0) STOP 'error in factorization'

Boltztrap's output file .outputtrans also attached.
There is a problem in LU factorization of matrix. In my case, the value inf is 1, it means U(1,1) element in Upper matrix (U) is zero. Now further I am unable to solve this problem.
    1. How the U(1,1) element can be non-zero?
    2. For spin-orbit coupling calculation kptopt = 4 is used. Is it the reason for error?
Boltztrap code itself has no forum, I want to discuss with Abinit developers and users. If any more information required, please ask.

Janpreet Sidhu
Panjab University
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