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- From: <asadidomakani@yahoo.com>
- To: forum@abinit.org
- Subject: [abinit-forum] calculation of total energy
- Date: Mon, 22 Feb 2010 18:54:23 +0100 (CET)
Dear Abiniters,
I wanted to calculate the total energy but i have faced to some errors in my
log file.The questions are : What are the reasons of them,and how can i get
rid
of that errors?
thank you,
Asadi
Log file
ABINIT
Give name for formatted input file:
t31.in
Give name for formatted output file:
t31.out
Give root name for generic input files:
t3xi
Give root name for generic output files:
t3xo
Give root name for generic temporary files:
t3x
Version 4.6.5 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Starting date : Thu 23 Apr 2009.
- input file -> t31.in
- output file -> t31.out
- root for input files -> t3xi
- root for output files -> t3xo
instrng : 90 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../../Psps_for_tests/49in_13_hgh.txt
read the values zionpsp= 13.0 , pspcod= 3 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../../Psps_for_tests/8o.pspnc
read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1
iofn2 : deduce mpsang = 3, n1xccc =2501.
invars1m : enter jdtset= 0
inread : ERROR -
Attempted to read ndig= 0 floating point digits,
from string(1:ndig) , to initialize a floating variable.
inarray : ERROR -
It occurred reading data for keyword " XRED
",
looking for 120 array elements.
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !
leave_new : decision taken to exit ...
1
- [abinit-forum] calculation of total energy, asadidomakani, 02/22/2010
- Re: [abinit-forum] calculation of total energy, Xenophon Krokidis, 02/22/2010
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