PAW and iprcel

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

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Rishøj
Posts: 6
Joined: Sun Apr 06, 2014 1:47 pm
Location: Denmark

PAW and iprcel

Post by Rishøj » Mon Apr 28, 2014 9:37 pm

Hi Forum,

Whenever I use a non-zero iprcel together with PAW datasets, i consistently get the following error:

Code: Select all

--- !ERROR
message: |
    The distribfft passed was already allocated for fine grid
src_file: m_distribfft.F90
src_line: 219
...


 leave_new : decision taken to exit ...


Here's an example of an input file that generates the error:

Code: Select all

# Relaxation
optcell 0
ionmov 2
ntime 30
toldff  1.0d-4
tolmxf  1.0d-3

nsppol 1

# Outputs
prtden 1
prtwf 0
prteig 1
prtdos 1

diemac 100
diemix 1
dielng 1

iprcel 45
pawsushat 1
 

# Convergence
    ecut  10
   ngkpt  5 5 1
  tsmear  0.01

#   iscf   7

  nstep   200
 occopt   3
nshiftk   1
 shiftk   0.0 0.0 0.0

natom 75 
ntypat 2 
typat 54*1 21*2 
znucl 6 26 
acell 9.840000000000 9.840000000000 8.000000000000 angstrom

rprim
1.500000000000 0.866025403784 0.000000000000
1.500000000000 -0.866025403784 0.000000000000
0.000000000000 0.000000000000 -1.000000000000

spinat
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00
0.00000000e+00 0.00000000e+00 2.00000000e+00

xangst
-3.690000000000e+00 -7.811549142100e+00 0.000000000000e+00
-4.920000000000e+00 -7.101408311000e+00 0.000000000000e+00
-4.920000000000e+00 -5.681126648800e+00 0.000000000000e+00
-6.150000000000e+00 -4.970985817700e+00 0.000000000000e+00
-6.150000000000e+00 -3.550704155500e+00 0.000000000000e+00
-7.380000000000e+00 -2.840563324400e+00 0.000000000000e+00
-7.380000000000e+00 -1.420281662200e+00 0.000000000000e+00
-8.610000000000e+00 -7.101408311000e-01 0.000000000000e+00
-8.610000000000e+00 7.101408311000e-01 0.000000000000e+00
-1.230000000000e+00 -7.811549142100e+00 0.000000000000e+00
-2.460000000000e+00 -7.101408311000e+00 0.000000000000e+00
-2.460000000000e+00 -5.681126648800e+00 0.000000000000e+00
-3.690000000000e+00 -4.970985817700e+00 0.000000000000e+00
-6.150000000000e+00 -7.101408311000e-01 0.000000000000e+00
-6.150000000000e+00 7.101408311000e-01 0.000000000000e+00
-7.380000000000e+00 1.420281662200e+00 0.000000000000e+00
-7.380000000000e+00 2.840563324400e+00 0.000000000000e+00
1.230000000000e+00 -7.811549142100e+00 0.000000000000e+00
0.000000000000e+00 -7.101408311000e+00 0.000000000000e+00
-6.150000000000e+00 3.550704155500e+00 0.000000000000e+00
-6.150000000000e+00 4.970985817700e+00 0.000000000000e+00
3.690000000000e+00 -7.811549142100e+00 0.000000000000e+00
2.460000000000e+00 -7.101408311000e+00 0.000000000000e+00
2.460000000000e+00 -5.681126648800e+00 0.000000000000e+00
-3.690000000000e+00 4.970985817700e+00 0.000000000000e+00
-4.920000000000e+00 5.681126648800e+00 0.000000000000e+00
-4.920000000000e+00 7.101408311000e+00 0.000000000000e+00
4.920000000000e+00 -7.101408311000e+00 0.000000000000e+00
4.920000000000e+00 -5.681126648800e+00 0.000000000000e+00
3.690000000000e+00 -4.970985817700e+00 0.000000000000e+00
-2.460000000000e+00 5.681126648800e+00 0.000000000000e+00
-2.460000000000e+00 7.101408311000e+00 0.000000000000e+00
-3.690000000000e+00 7.811549142100e+00 0.000000000000e+00
6.150000000000e+00 -4.970985817700e+00 0.000000000000e+00
6.150000000000e+00 -3.550704155500e+00 0.000000000000e+00
0.000000000000e+00 7.101408311000e+00 0.000000000000e+00
-1.230000000000e+00 7.811549142100e+00 0.000000000000e+00
7.380000000000e+00 -2.840563324400e+00 0.000000000000e+00
7.380000000000e+00 -1.420281662200e+00 0.000000000000e+00
6.150000000000e+00 -7.101408311000e-01 0.000000000000e+00
6.150000000000e+00 7.101408311000e-01 0.000000000000e+00
3.690000000000e+00 4.970985817700e+00 0.000000000000e+00
2.460000000000e+00 5.681126648800e+00 0.000000000000e+00
2.460000000000e+00 7.101408311000e+00 0.000000000000e+00
1.230000000000e+00 7.811549142100e+00 0.000000000000e+00
8.610000000000e+00 -7.101408311000e-01 0.000000000000e+00
8.610000000000e+00 7.101408311000e-01 0.000000000000e+00
7.380000000000e+00 1.420281662200e+00 0.000000000000e+00
7.380000000000e+00 2.840563324400e+00 0.000000000000e+00
6.150000000000e+00 3.550704155500e+00 0.000000000000e+00
6.150000000000e+00 4.970985817700e+00 0.000000000000e+00
4.920000000000e+00 5.681126648800e+00 0.000000000000e+00
4.920000000000e+00 7.101408311000e+00 0.000000000000e+00
3.690000000000e+00 7.811549142100e+00 0.000000000000e+00
-4.860000000000e+00 -2.805922308300e+00 1.210743573200e+00
-1.215000000000e+00 -4.910364039500e+00 1.210743573200e+00
-2.430000000000e+00 -2.805922308300e+00 1.210743573200e+00
-3.645000000000e+00 -7.014805771000e-01 1.210743573200e+00
-4.860000000000e+00 1.402961154100e+00 1.210743573200e+00
1.215000000000e+00 -4.910364039500e+00 1.210743573200e+00
0.000000000000e+00 -2.805922308300e+00 1.210743573200e+00
-1.215000000000e+00 -7.014805771000e-01 1.210743573200e+00
-2.430000000000e+00 1.402961154100e+00 1.210743573200e+00
-3.645000000000e+00 3.507402885300e+00 1.210743573200e+00
2.430000000000e+00 -2.805922308300e+00 1.210743573200e+00
1.215000000000e+00 -7.014805771000e-01 1.210743573200e+00
0.000000000000e+00 1.402961154100e+00 1.210743573200e+00
-1.215000000000e+00 3.507402885300e+00 1.210743573200e+00
4.860000000000e+00 -2.805922308300e+00 1.210743573200e+00
3.645000000000e+00 -7.014805771000e-01 1.210743573200e+00
2.430000000000e+00 1.402961154100e+00 1.210743573200e+00
1.215000000000e+00 3.507402885300e+00 1.210743573200e+00
0.000000000000e+00 5.611844616500e+00 1.210743573200e+00
4.860000000000e+00 1.402961154100e+00 1.210743573200e+00
3.645000000000e+00 3.507402885300e+00 1.210743573200e+00


Using different PAW datasets does not solve the problem.

What might be the problem?
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User avatar
torrent
Posts: 127
Joined: Fri Aug 14, 2009 7:40 pm

Re: PAW and iprcel

Post by torrent » Fri May 23, 2014 5:57 pm

Hello,

This was a true bug in...
It has been corrected and this feature will be again available in the future v7.8 (to be released soon).
Marc Torrent
CEA - Bruyères-le-Chatel
France
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