Hi, you should modify "DelataE" in your file with "DeltaE".
Good luck!
PL Gong
在2015-05-24 18:47:15，plgongplg...@theory.issp.ac.cn写道：
Dear all,
I am trying to run DOS calculations for ceria and I am getting this error
though I am using &dos as required. I am new to using QE and to DFT
calcual
Dear all
There seems to be two procedures of calculating MAE in QE: 1)setting a
starting_magnetization that is close to the desire axis and doing a full SCF;
2)using constraint on the direction of magnetic moments. However, these two
methods do not give the same numbers. So which one ought to be
Hello,I am calculating Tc by lambda.x. In output file, Tc is calculated for
different degauss. Can you please tell me in which unit degauss is?
Thanks in advance,
T. Morshedloo
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Dear kanubhav(?),
(Please name and affiliation)
MKL is a commercial product from Intel; it is searched because it is
expected to provide more or less the best efficiency. If you do not
have access to it (a campus license for example), other possibilities to
obtain optimised libraries are
Dear Sara Kilany,
'DelataE' versus 'DeltaE' ?
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
M
Dear all,
I am trying to run DOS calculations for ceria and I am getting this error
though I am using &dos as required. I am new to using QE and to DFT
calcualtions in general so can anyone let me know what's wrong, please.
The error :
Program DOS v.5.1.2 starts on 24May2015 at 12:39:43
Dear QE users
I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04
.Serial Configuration was successful, however i am getting the following
checking for library containing dgemm... no
MKL not found
checking for none/libacml_mp.a... no
in /opt/intel/Compiler/*/*/mkl/lib/em64t: ch
