Re: [Wien] lapw0.def failed

2023-07-21 Thread Brik Hamida 
hmd@hmd-host:~/wien2k23$ grep -i "error" */compile.msg | grep -v -e
arguments -e xerror |grep -v know

SRC_3ddens/compile.msg:fft_modules.F:174: Error: Can't open included file
'fftw3.f03'
SRC_3ddens/compile.msg:make: *** [Makefile:84: fft_modules.o] Error 1
SRC_hf/compile.msg:modules_tmp_.F:108: Error: Can't open included file
'fftw3.f03'
SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:181: real] Error 2
SRC_hf/compile.msg:modules_tmp_.F:108: Error: Can't open included file
'fftw3.f03'
SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:185: complex] Error 2
SRC_lapw0/compile.msg:Fatal Error: Cannot open module file
‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory
SRC_lapw0/compile.msg:make[1]: *** [Makefile:176: libxc_mod.o] Error 1
SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2
SRC_lapw2/compile.msg:modules_tmp_.F:603: Error: Can't open included file
'fftw3.f03'
SRC_lapw2/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:169: real] Error 2
SRC_lapw2/compile.msg:modules_tmp_.F:603: Error: Can't open included file
'fftw3.f03'
SRC_lapw2/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:173: complex] Error 2
SRC_nlvdw/compile.msg:fft_modules.F:174: Error: Can't open included file
'fftw3.f03'
SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: fft_modules.o] Error 1
SRC_nlvdw/compile.msg:make: *** [Makefile:110: seq] Error 2
SRC_nmr/compile.msg:modules_tmp_.F:1345: Error: Can't open included file
'fftw3.f03'
SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:163: real] Error 2
SRC_nmr/compile.msg:modules_tmp_.F:1345: Error: Can't open included file
'fftw3.f03'
SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:167: complex] Error 2
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Re: [Wien] lapw0.def failed

2023-07-21 Thread Laurence Marks 
They are all the same error, associated with fftw3.f03 not being found.

What you need to do is ls $WIENROOT/SRC_lapw0/fftw3.f03 (it is probably not
there, but just checking.)

Then look at the few lines above the first error (you don't need them all).
This will give you the compilation options. There should be something that
starts with a -I where your FFTW3 library include files are. This is
wrong on your system. To see what you currently have you can do
grep "-- fftw" $WIENROOT/SRC_lapw0/Makefile -A10

I cannot say exactly what is wrong as I dont know how you
configured fftw (not part of Wien2k). Something with them, which is also in
$WIENROOT/WIEN2k_OPTIONS for entries with FFTW in them


On Fri, Jul 21, 2023 at 9:53 AM Brik Hamida  wrote:

> hmd@hmd-host:~/wien2k23$ grep -i "error" */compile.msg | grep -v -e
> arguments -e xerror |grep -v know
>
> SRC_3ddens/compile.msg:fft_modules.F:174: Error: Can't open included file
> 'fftw3.f03'
>

-- 
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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Re: [Wien] lapw0.def failed

2023-07-21 Thread Gavin Abo 
If you're building fftw3 from source with gfortran and are following my 
steps, the fftw3.f03 is installed in the ~/fftw-3.3.10/include directory 
as seen in step 4 of [1].


If you're using ifort instead of gfortran, fftw3 can also be built from 
source and the fftw3.f03 can be installed in the ~/fftw-3.3.10/include 
directory as seen in step 2 of [2].


If you are instead using fftw3 from the Ubuntu 22.04.2 LTS package, 
which likely only works when using gfortran, the library header file 
fftw3.f03 gets installed in the /usr/include/ directory as seen below:


username@computername:~/Desktop$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 22.04.2 LTS
Release:    22.04
Codename:    jammy
username@computername:~/Desktop$ ls /usr/include/fftw3*
ls: cannot access '/usr/include/fftw3*': No such file or directory
username@computername:~/Desktop$ sudo apt install libfftw3-dev
...
username@computername:~/Desktop$ ls /usr/include/fftw3*
/usr/include/fftw3.f    /usr/include/fftw3.h /usr/include/fftw3q.f03
/usr/include/fftw3.f03  /usr/include/fftw3l.f03

Of note, the fftw3 library files (libfftw3.a and libfftw3.so), from the 
Ubuntu 22.04.2 LTS package get installed in the 
/usr/lib/x86_64-linux-gnu/ directory:


username@computername:~/Desktop$ ls /usr/lib/x86_64-linux-gnu/libfftw3.*
/usr/lib/x86_64-linux-gnu/libfftw3.a
/usr/lib/x86_64-linux-gnu/libfftw3.so
/usr/lib/x86_64-linux-gnu/libfftw3.so.3
/usr/lib/x86_64-linux-gnu/libfftw3.so.3.5.8

Depending on the install approach that you use for fftw3, you have to 
adjust the FFTW options and FFTW-LIBS in siteconfig appropriately.


[1] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf
[2] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf


Kind Regards,

Gavin
WIEN2k user

On 7/21/2023 9:31 AM, Laurence Marks wrote:

They are all the same error, associated with fftw3.f03 not being found.

What you need to do is ls $WIENROOT/SRC_lapw0/fftw3.f03 (it is 
probably not there, but just checking.)


Then look at the few lines above the first error (you don't need them 
all). This will give you the compilation options. There should be 
something that starts with a -I where your FFTW3 library include 
files are. This is wrong on your system. To see what you currently 
have you can do

grep "-- fftw" $WIENROOT/SRC_lapw0/Makefile -A10

I cannot say exactly what is wrong as I dont know how you 
configured fftw (not part of Wien2k). Something with them, which is 
also in $WIENROOT/WIEN2k_OPTIONS for entries with FFTW in them



On Fri, Jul 21, 2023 at 9:53 AM Brik Hamida  wrote:

hmd@hmd-host:~/wien2k23$ grep -i "error" */compile.msg | grep -v
-e arguments -e xerror |grep -v know

SRC_3ddens/compile.msg:fft_modules.F:174: Error: Can't open
included file 'fftw3.f03'


--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 
"Research is to see what everybody else has seen, and to think what 
nobody else has thought", Albert Szent-Györgyi___
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[Wien] calculation with lmbj potential

2023-07-21 Thread Burhan Ahmed 
Dear experts, I am doing an scf calculation taking lmbj potential. My system is a slab of 6ql with a vacuum of 40 ang along c-axix. Whenever I try to run the scf calculation including SOC, after 999 iteration the scf is still not converged. I have analyzed the scf file, it shows the fluctuating nature. At first the selected Rmt was 2.5 then I reduces it to 2.34 and again convergence failed after 999 cycle. I have included -hdlo and -lvns 8 switch in init_lapw as it shows heavy atom. I am attaching the case.struct file. Hoping for any suggestion/solution.  RegardsBurhan AhmedResearch Scholar, AUS  

bi2te3lmbj.struct
Description: Binary data
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