Boltztrap-STOP error in factorization

External optional components of Abinit (BigDFT, Wannier90, ...) and codes using / providing data from / to Abinit (AtomPAW, EXC, DP, SAX, WanT, Yambo, ...).

Moderator: rangel

Boltztrap-STOP error in factorization

Postby 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:
Code: Select all
#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
Code: Select all
../../../../src/x_trans BoltzTraP -so

then on terminal display:
Code: Select all
 ================ 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
Code: Select all
 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,
Code: Select all
  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
(440.9 KiB) Downloaded 314 times
(1.04 KiB) Downloaded 215 times
(1.69 KiB) Downloaded 305 times
(1.04 KiB) Downloaded 314 times
(2.05 KiB) Downloaded 304 times
Janpreet Sidhu
Posts: 16
Joined: Thu Apr 04, 2013 1:09 pm
Location: India

Return to Link to other codes

Who is online

Users browsing this forum: No registered users and 2 guests