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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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 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

2023-07-20 Thread Gavin Abo
Another user was tackling the same error.  Thus, the following post 
might help:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22648.html

On 7/20/2023 4:27 PM, Brik Hamida wrote:

Dear

There is no such lapw0 in the directory : home/hmd/wien2k23
but there are  lapw0para and  lapw0para_lapw  ( the same for lapw2 )
What should I do ?
Thanks

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Re: [Wien] lapw0.def failed

2023-07-20 Thread Laurence Marks
Provide the first twenty lines

--
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

On Thu, Jul 20, 2023, 18:07 Brik Hamida  wrote:

>
>
> Yes, there are many errors.
>
> How can I solve the problem ?
>
> ___
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Re: [Wien] lapw0.def failed

2023-07-20 Thread Brik Hamida
Yes, there are many errors.

How can I solve the problem ?
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Re: [Wien] lapw0.def failed

2023-07-20 Thread Laurence Marks
You either did not compile the programs in /home/hmd/wien2k23 , instead
used some other directory, or the compilation failed. Do
cd /home/hmd/wien2k23
grep -i "error" */compile.msg | grep -v -e arguments -e xerror |grep -v know
You will probably find many errors.
N.B., I assume that echo $WIENROOT gives /home/hmd/wien2k23

On Thu, Jul 20, 2023 at 5:27 PM Brik Hamida  wrote:

> Dear
>
> There is no such lapw0 in the directory : home/hmd/wien2k23
> but there are  lapw0para and  lapw0para_lapw  ( the same for lapw2 )
> What should I do ?
> Thanks
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
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

2023-07-20 Thread Brik Hamida
Dear

There is no such lapw0 in the directory : home/hmd/wien2k23
but there are  lapw0para and  lapw0para_lapw  ( the same for lapw2 )
What should I do ?
Thanks
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Re: [Wien] lapw0.def failed

2023-07-20 Thread Laurence Marks
Now you have provided enough information. The information is in what you
sent:

/home/hmd/wien2k23/lapw0: Command not found

That means exactly what it says, it could not find or execute that file.
Most likely one of:

   - lapw0 is not in that directory (try ls /home/hmd/wien2k23/)
   - You did not export the PATH (do echo $PATH) and/or you have WIENROOT
   wrong
   - You don't have read rights to that file (try ls -l
   /home/hmd/wien2k23/)



On Thu, Jul 20, 2023 at 4:46 PM Brik Hamida  wrote:

> Dear
> *) For initialisation :
>
> Init_lapw finished ok !
> hmd@hmd-host:~/WIEN2k/MoS2monolayer$ cat *.in0
> TOT  XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
> NR2V  IFFT  (R2V)
>32   32  3002.00  1 NCON 9  # min IFFT-parameters, enhancement factor, 
> iprint, NCON n
>
>
> *)When I run_lapw  :
>
> 1) show dayfile :
>
> Calculating MoS2monolayer in /home/hmd/WIEN2k/MoS2monolayer
> on hmd-host with PID 5078
> using WIEN2k_23.2 (Release 9/3/2022) in /home/hmd/wien2k23
>
>
> start (20 جويلية, 2023 CET 10:39:58 م) with lapw0 (40/99 to go)
>
> cycle 1   (20 جويلية, 2023 CET 10:39:58 م) (40/99 to go)
>
> >   lapw0 (22:39:58) 0.000u 0.000s 0:00.00 0.0%   0+0k 0+8io 
> > 0pf+0w
> error: command   /home/hmd/wien2k23/lapw0 lapw0.def   failed
>
> >   stop error
>
> 2) show STDOUT:
>
> /home/hmd/wien2k23/lapw0: Command not found.
> grep: *scf1*: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw1*.error: No such file or directory
> grep: lapw1*.error: No such file or directory
>
> >   stop error
>
> *)Error files :
>  No error files .
>
> Thanks
>
> ___
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-- 
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

2023-07-20 Thread Brik Hamida
Dear
*) For initialisation :

Init_lapw finished ok !
hmd@hmd-host:~/WIEN2k/MoS2monolayer$ cat *.in0
TOT  XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V  IFFT  (R2V)
   32   32  3002.00  1 NCON 9  # min IFFT-parameters, enhancement
factor, iprint, NCON n


*)When I run_lapw  :

1) show dayfile :

Calculating MoS2monolayer in /home/hmd/WIEN2k/MoS2monolayer
on hmd-host with PID 5078
using WIEN2k_23.2 (Release 9/3/2022) in /home/hmd/wien2k23


start   (20 جويلية, 2023 CET 10:39:58 م) with lapw0 (40/99 to go)

cycle 1 (20 جويلية, 2023 CET 10:39:58 م) (40/99 to go)

>   lapw0   (22:39:58) 0.000u 0.000s 0:00.00 0.0%   0+0k 0+8io 0pf+0w
error: command   /home/hmd/wien2k23/lapw0 lapw0.def   failed

>   stop error

2) show STDOUT:

/home/hmd/wien2k23/lapw0: Command not found.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw1*.error: No such file or directory
grep: lapw1*.error: No such file or directory

>   stop error

*)Error files :
 No error files .

Thanks
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Re: [Wien] lapw0.def failed

2023-07-20 Thread Gavin Abo
In your post below, it looks like you only provided a part of the 
case.dayfile.


What about stdout and the error files, were there any additional 
information in them?


You will probably have different messages, but an example with TiC is 
shown below.  The TiC.struct parameters were taken from the table under 
chapter 3.6 in the WIEN2k 13.1 usersguide currently on the website 
(which is also used for WIEN2k 23.2) [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].


username@computername:~/wiendata/TiC$ ls
TiC.struct
username@computername:~/wiendata/TiC$ init_lapw -b
...
  init_lapw finished ok
username@computername:~/wiendata/TiC$ cat *.in0
TOT  XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V  IFFT  (R2V)
   45   45   45    2.00  1 NCON 9  # min IFFT-parameters, enhancement 
factor, iprint, NCON n

username@computername:~/wiendata/TiC$ gedit TiC.in0
username@computername:~/wiendata/TiC$ run_lapw &> stdout
username@computername:~/wiendata/TiC$ cat *.dayfile

Calculating TiC in /home/username/wiendata/TiC
on computername with PID 215842
using WIEN2k_23.2 (Release 9/3/2022) in /home/username/WIEN2k


    start     (Thu Jul 20 12:12:47 AM MDT 2023) with lapw0 (40/99 to go)

    cycle 1     (Thu Jul 20 12:12:47 AM MDT 2023)     (40/99 to go)

>   lapw0  (00:12:47) 0.020u 0.036s 0:00.05 100.0% 0+0k 0+24io 
1pf+0w


> stop error

username@computername:~/wiendata/TiC$ cat *.error
 'LAPW0' - Invalid XC_SWITCH set. Please choose a valid potential option!
username@computername:~/wiendata/TiC$ cat stdout
Invalid potential option chosen (check lapw0.error)
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw1*.error: No such file or directory
grep: lapw1*.error: No such file or directory

> stop error
username@computername:~/wiendata/TiC$ cat *.in0
TOT  XC_PB (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V  IFFT  (R2V)
   45   45   45    2.00  1 NCON 9  # min IFFT-parameters, enhancement 
factor, iprint, NCON n


The cause of the above error is because during the "gedit TiC.in0" step, 
while viewing the TiC.in0 file, the "E" in "XC_PBE" accidentally got 
removed and saved as "XC_PB".


On 7/19/2023 5:24 PM, Brik Hamida wrote:

Dear,

I installed wien2k_23.2 using this video : 
https://www.youtube.com/watch?v=wXCbK2WuZVw


When I do the run_lapw command in terminal or start SCF cycle , I have 
this problem :

 start  (20 جويلية, 2023 CET 12:13:45 ص) with lapw0 (40/99 to go)

 cycle 1(20 جويلية, 2023 CET 12:13:45 ص) (40/99 to go)

>   lapw0(00:13:45) 0.000u 0.000s 0:00.00 0.0%   0+0k 0+0io 0pf+0w
error: command   /home/hmd/wien2k23/lapw0 lapw0.def   failed

>   stop error


Please can someone help me.Thanks

Best regards
Brik___
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Re: [Wien] lapw0.def failed

2023-07-19 Thread Laurence Marks
Please look at http://www.wien2k.at/reg_user/mailing_list/
and follow the "Nettiquette" defined there. Without more information nobody
can help you.


--
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

On Wed, Jul 19, 2023, 18:24 Brik Hamida  wrote:

> Dear,
>
> I installed wien2k_23.2 using this video :
> https://www.youtube.com/watch?v=wXCbK2WuZVw
>
> When I do the run_lapw command in terminal or start SCF cycle , I have
> this problem :
>
> start (20 جويلية, 2023 CET 12:13:45 ص) with lapw0 (40/99 to go)
>
> cycle 1   (20 جويلية, 2023 CET 12:13:45 ص) (40/99 to go)
>
> >   lapw0 (00:13:45) 0.000u 0.000s 0:00.00 0.0%   0+0k 0+0io 
> > 0pf+0w
> error: command   /home/hmd/wien2k23/lapw0 lapw0.def   failed
>
> >   stop error
>
>
>
> Please can someone help me.Thanks
>
> Best regards
> Brik
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