The ABINIT Users Mailing List ( CLOSED )

["Larry E. Johnson" <gridphysics@hotmail.com>]

Hi Davide,

On my pc (with windows Vista), trying to use paths with .../.../.../ to get back to previous directories doesn't work, so I had to bring a copy of everything needed for the runs forward to the C:\abinit\tutorial\work directory, and that includes abinis.exe

Larry E. Johnson

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From:  "Davide Sangalli" <davide.sangalli@gmail.com>
Reply-To:  forum@abinit.org
To:  forum@abinit.org
Subject:  [abinit-forum] Which is the error?
Date:  Thu, 24 May 2007 00:54:46 +0200

Dear all,
    I'm trying to study the 02 molecule
and when I run the code it stops almost immediately
and the first line of my log file is:
__________________________________________________
----------------------------------------------------------------------

At line 267 of file ../../../src/11util/status.F90
Fortran runtime error: No such file or directory
__________________________________________________
----------------------------------------------------------------------

where "../../../" is actually the path for abinit on my pc
Studying other systems everything seems to be ok.

Thanks,
Davide

Here below there is my input file.
__________________________________________________

----------------------------------------------------------------------
# O2 TDDFT calculation
# Ground state working within DFT

#ndtset   2
#mkmem    1

# Type of molecules to be studied
 natom     2

 ntypat    1
 typat     1 1
 znucl     8 8
 nsppol    2
 occopt    2
 occ       1  1  1  1  1  1  1  0  0  0
              1  1  1  1  1  0  0  0  0  0

# Primitive cell choosed and position of atoms inside it

 acell        3*10 Angstrom
 xangst     5.60375   5   5    # d=1.2075 Angstrom
                 4.39625   5   5

# Parameters for the SCF calculation           
 ecut      10
 nstep     25

# It's an isolated system so nkpt=1, other thinghs I took from

# the tutorial
 nkpt      1
 diemac    1.5
 diemix    0.5

# First step.
# Calculation of ground state.
 ixc      1
 iscf     5
 tolwfr   1.0d-11
 nband    10  10
 prtden   1
 getwfk   0

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