crash during optimization

hicpalm · Post by **hicpalm** » Thu Apr 14, 2011 10:52 pm

Hi,
I have the following error :

abinit 6.2 with gfortran

At line 112 of file metric.F90
Fortran runtime error: Expected REAL for item 8 in formatted transfer, got CHARACTER
(3a,3(a,3es16.6,a),7a)

abinit 6.6.2 with ifort

Code: Select all

forrtl: severe (61): format/variable-type mismatch, unit -5, file Internal Formatted Write

the input file is :

Code: Select all

ixc 11

optcell 2
ionmov 2
dilatmx 1.05
ecutsm 0.5
ntime 60

 acell    7.3609534204E+00  7.3609534204E+00  1.2172464390E+01
 rprim    1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
         -5.0000000000E-01  8.6602540378E-01  0.0000000000E+00
          0.0000000000E+00  0.0000000000E+00  1.0000000000E+00


ntypat 1
znucl 14
natom 2    
typat 1 1  

 xred   1/3 2/3 1/4 
          2/3 1/3 3/4 

ecut  350 eV 
pawecutdg 30

kptopt 1 
kptrlen 90 
nstep 20          
toldfe 1.0d-9

thank you for your suggestions.

hicpalm · Post by **hicpalm** » Fri Apr 15, 2011 6:07 pm

Hi,

One can bypass this problem by using optcell 9 then optcell 6, which gives the desired result.
But still I have no idea about why optcell 2 or optcell 3 does not work.

thanks.

gonze · Post by **gonze** » Fri Apr 15, 2011 10:20 pm

Hi,

There is a minor error in a write format in the metric.F90 routine, line 112 :

write(message,'(3a,3(a,3es16.6,a),7a)')&

should be changed to

write(message,'(2a,3(a,3es16.6,a),7a)')&

You can do this by going to src/42_geometry, then editing metric.F90,
then recompile.
You will then get the correct error message. This will not solve your
real problem, though...

I have fixed this format in the v6.6.3 trunk, to be delivered mid-May.
Xavier

hicpalm · Post by **hicpalm** » Fri Apr 15, 2011 10:49 pm

thank you professor.

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