Re: [Wien] Georg K. H. Madsen and Pavel Novak method

2018-03-05 Thread Gavin Abo
username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 
'NiO.scf' 2 | head -2 | tail -1

 NiO.scf::3DD001: 3D*  0.109619395 Ry [1]

username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 
'NiO.scf' 2 | tail -1

 NiO.scf::3DD001: 3D*  0.142149349 Ry

username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 
'NiO.scf' 2

 NiO.scf::3DD001: 3D*  0.109619395 Ry
 NiO.scf::3DD001: 3D*  0.142149349 Ry

I could be wrong, but check your :log file, you will likely see in it:

(x) lcore -up
(x) lcore -dn

It may be that the 0.109619395 Ry (or similar value that you got) comes 
from the "x lcore -up" while the 0.142149349 Ry comes from the "x lcore 
-dn".  Since the equation in section V of [2] has epsilon_3d_up, it may 
be that the values are needed from the "-up" instead of the "-dn".


[1] 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html

[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf

On 3/5/2018 4:00 PM, karima Physique wrote:

Dear wien2k users:

According to Georg K. H. Madsen and Pavel Novak method for the 
estimation of Ueff, they use the penultimate eigenvalue of d orbital d 
(head -2 | tail -1), I would be grateful if you can explain to me why 
they did not take the last value (tail -1)?

Thank you in advance


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[Wien] Georg K. H. Madsen and Pavel Novak method

2018-03-05 Thread karima Physique
Dear wien2k users:

According to Georg K. H. Madsen and Pavel Novak method for the estimation
of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail
-1), I would be grateful if you can explain to me why they did not take the
last value (tail -1)?
Thank you in advance
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Re: [Wien] Help: installation of Wannier90

2018-03-05 Thread Gavin Abo
For "make" (serial wannier90.x and parallel postw90.x versions), it 
looks like you need mpi installed. So try "make wannier" instead to 
build only the serial wannier90.x.


Where did you run the "cp ./config/make.inc.ifort ./make.inc"?  Maybe it 
got executed in a different directory or something else happened, 
because the error says it cannot find the make.inc file:


../Makefile.2:5: ../../make.inc: No such file or directory

I tried it, and it seems to work fine for me:

username@computername:~/Desktop$ cd ~
username@computername:~$ wget 
http://www.wannier.org/code/wannier90-2.1.0.tar.gz

...
username@computername:~$ tar xvf wannier90-2.1.0.tar.gz
...
username@computername:~$ cd wannier90-2.1.0/
username@computername:~/wannier90-2.1.0$ cp ./config/make.inc.ifort 
./make.inc

username@computername:~/wannier90-2.1.0$ make wannier
(cd ./src/obj && make -f ../Makefile.2 serialobjs)
make[1]: Entering directory `/home/username/wannier90-2.1.0/src/obj'
ifort  -O2  -c ../constants.F90
ifort  -O2  -c ../io.F90
ifort  -O2  -c ../utility.F90
ifort  -O2  -c ../parameters.F90
ifort  -O2  -c ../ws_distance.F90
ifort  -O2  -c ../hamiltonian.F90
ifort  -O2  -c ../sitesym.F90
ifort  -O2  -c ../overlap.F90
ifort  -O2  -c ../kmesh.F90
ifort  -O2  -c ../disentangle.F90
ifort  -O2  -c ../wannierise.F90
ifort  -O2  -c ../plot.F90
ifort  -O2  -c ../transport.F90
make[1]: Leaving directory `/home/username/wannier90-2.1.0/src/obj'
(cd ./src/obj && make -f ../Makefile.2 wannier)
make[1]: Entering directory `/home/username/wannier90-2.1.0/src/obj'
ifort ../wannier_prog.F90 -O2  constants.o io.o utility.o parameters.o 
hamiltonian.o overlap.o kmesh.o disentangle.o ws_distance.o wannierise.o 
plot.o transport.o sitesym.o -L/opt/intel/mkl/lib/intel64 -lmkl_core 
-lmkl_intel_lp64 -lmkl_sequential -lpthread -o ../../wannier90.x

make[1]: Leaving directory `/home/username/wannier90-2.1.0/src/obj'

I do have the "../Makefile.2:5: ../../make.inc: No such file or 
directory" error if I intentionally remove the make.inc file created 
previously by the "cp ./config/make.inc.ifort ./make.inc" command:


username@computername:~/wannier90-2.1.0$ rm make.inc
username@computername:~/wannier90-2.1.0$ make wannier
(cd ./src/obj && make -f ../Makefile.2 serialobjs)
make[1]: Entering directory `/home/username/wannier90-2.1.0/src/obj'
../Makefile.2:5: ../../make.inc: No such file or directory
make[1]: *** No rule to make target `../../make.inc'.  Stop.
make[1]: Leaving directory `/home/username/wannier90-2.1.0/src/obj'
make: *** [serialobjs] Error 2

On 3/5/2018 3:34 AM, Jyoti Thakur wrote:

Dear all WIEN2k users,

We are trying to install Wannier90 in Wien17 version of Wien2k. We 
have followed the steps of README.

 In Our setup, We have ifort compiler  & used serial version of Wien2k.
and we have also  not installed MPI.


We followed the steps as:

cp ./config/make.inc.ifort ./make.inc
 make

*But I got error as:*

(cd ./src/obj && make -f ../Makefile.2 serialobjs)
make[1]: Entering directory '/home/manish/program/wannier90-2.1.0/src/obj'
../Makefile.2:5: ../../make.inc: No such file or directory
make[1]: *** No rule to make target '../../make.inc'. Stop.
make[1]: Leaving directory '/home/manish/program/wannier90-2.1.0/src/obj'
Makefile:16: recipe for target 'serialobjs' failed
*make: *** [serialobjs] Error 2*

Please help us to resolve this problem.
Thanks in advance







Warm Regards
---
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA

/*always think +ve.*/
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[Wien] Help: installation of Wannier90

2018-03-05 Thread Jyoti Thakur
Dear all WIEN2k users,

We are trying to install Wannier90 in Wien17 version of Wien2k. We have
followed the steps of README.
 In Our setup, We have ifort compiler  & used serial version of Wien2k.
and we have also  not installed MPI.


We followed the steps as:

cp ./config/make.inc.ifort ./make.inc
 make

*But I got error as:*

(cd ./src/obj && make -f ../Makefile.2 serialobjs)
make[1]: Entering directory '/home/manish/program/wannier90-2.1.0/src/obj'
../Makefile.2:5: ../../make.inc: No such file or directory
make[1]: *** No rule to make target '../../make.inc'.  Stop.
make[1]: Leaving directory '/home/manish/program/wannier90-2.1.0/src/obj'
Makefile:16: recipe for target 'serialobjs' failed
*make: *** [serialobjs] Error 2*

Please help us to resolve this problem.
Thanks in advance







Warm Regards
---
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA

*always think +ve.*
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