Re: [Wien] WIENncm installation error

[Peter Blaha]

Probably the "trivial" beginners error:

x lapw1 -band   "overwrites" case.vector   and the qtls for tetra 
cannot be calculated.
When you want to calculate the qtl-file for spaghetti, you need the 
-band switch for x lapw2 !

Otherwise you must recreate case.vector on the tetrahedral mesh (x lapw1)

And now you must translate my syntax to wienncm ..

Am 16.12.2023 um 13:40 schrieb Safikul Islam:

Dear Sir,

               Thank you so much for the help. For the band structure 
calculations  I have followed your suggestions and executed the 
commands( xncm lapw1 -band > made a case.insp file>xncm spaghetti) one 
after another. It works nicely. I have to check that it is 
correctly detecting the magnetic space group of the non-collinear 
magnetic structure. The same procedure( xncm lapw2 
-qtl>configure_int_lapw>xncm tetra) I am following to calculate dos 
structure. While executing "xncm lapw2 -qtl" I am getting an error 
message : "FERMI -error." Looking forward to your suggestions for the 
dos calculations.


Kind Regards,
Safikul Islam




On Fri, Dec 15, 2023 at 10:10 PM Safikul Islam 
mailto:safikul.physics1...@gmail.com>> 
wrote:


Dear Sir,

             I am getting errors while executing "x tetra" for dos
and "x spaghetti" for band structure calculations with WIENNCM.
Perhaps the executing commands for WIENNCM are different from WIEN2k
commands to calculate band and dos. Eagerly waiting for your
suggestions for sorting out this problem.

Kind Regards,
Safikul Islam




On Fri, Dec 15, 2023 at 12:47 AM Safikul Islam
mailto:safikul.physics1...@gmail.com>> wrote:

Dear Sir,

                 The problem has been sorted out. The error is
due to the 2013 Intel compiler. I am now trying to calculate
band structure and dos using WIENncm. But I am not finding any
source. In the paper titled " Ab initio electronic structure of
metallized NiS2 in the noncollinear magnetic phase"  the band
structure has been calculated using WIENncm.  I am not finding
any commands for the band structure calculation in the WIENncm
manual.


                   Sir, how should I solve this problem? 
Looking for our suggestions eagerly.


Kind Regards,
Safikul Islam







On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam
mailto:safikul.physics1...@gmail.com>> wrote:

Dear Sir,

                I am writing to you regarding the
calculations of WIENncm examples. I am trying to do a test
run of the given examples (febcc,uo2_2k,uo2_3k,Mn3Sn). For
example febcc it is working fine but for other examples I am
getting errors while running WIENncm. The error is as follows.

Error:
runncm with  /home/safikul_akd/WIENNCM/WIENNCM
in cycle 1    ETEST: 0   CTEST: 0
  LAPW0 END
*** glibc detected ***
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free(): invalid
pointer: 0x02ad6d90 ***
=== Backtrace: =
/lib64/libc.so.6[0x3ae0675e5e]
/lib64/libc.so.6[0x3ae0678cad]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
/lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
=== Memory map: 
0040-00552000 r-xp  08:11 194416842 
             /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
00752000-0075d000 rw-p 00152000 08:11 194416842 
             /home/safikul_akd/WIENNCM/WIENNCM/lapw1c

0075d000-00893000 rw-p  00:00 0
0277c000-03334000 rw-p  00:00 0 
             [heap]
3ae020-3ae022 r-xp  08:02 6029314   
             /lib64/ld-2.12.so 
3ae042-3ae0421000 r--p 0002 08:02 6029314   
             /lib64/ld-2.12.so 
3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314   
             /lib64/ld-2.12.so 

3ae0422000-3ae0423000 rw-p  00:00 0
3ae060-3ae078b000 r-xp  08:02 6045824   
             /lib64/libc-2.12.so 
3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824   
             /lib64/libc-2.12.so 
3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824   
  

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear Sir,

  Thank you so much for the help. For the band structure
calculations  I have followed your suggestions and executed the commands(
xncm lapw1 -band > made a case.insp file>xncm spaghetti) one after another.
It works nicely. I have to check that it is correctly detecting the
magnetic space group of the non-collinear magnetic structure. The same
procedure( xncm lapw2 -qtl>configure_int_lapw>xncm tetra) I am following to
calculate dos structure. While executing "xncm lapw2 -qtl" I am getting an
error message : "FERMI -error." Looking forward to your suggestions for the
dos calculations.

Kind Regards,
Safikul Islam




On Fri, Dec 15, 2023 at 10:10 PM Safikul Islam <
safikul.physics1...@gmail.com> wrote:

> Dear Sir,
>
> I am getting errors while executing "x tetra" for dos and "x
> spaghetti" for band structure calculations with WIENNCM. Perhaps the
> executing commands for WIENNCM are different from WIEN2k commands to
> calculate band and dos. Eagerly waiting for your suggestions for sorting
> out this problem.
>
> Kind Regards,
> Safikul Islam
>
>
>
>
> On Fri, Dec 15, 2023 at 12:47 AM Safikul Islam <
> safikul.physics1...@gmail.com> wrote:
>
>> Dear Sir,
>>
>> The problem has been sorted out. The error is due to the
>> 2013 Intel compiler. I am now trying to calculate band structure and dos
>> using WIENncm. But I am not finding any source. In the paper titled " Ab
>> initio electronic structure of metallized NiS2 in the noncollinear magnetic
>> phase"  the band structure has been calculated using WIENncm.  I am not
>> finding any commands for the band structure calculation in the WIENncm
>> manual.
>>
>>
>>   Sir, how should I solve this problem?  Looking for our
>> suggestions eagerly.
>>
>> Kind Regards,
>> Safikul Islam
>>
>>
>>
>>
>>
>>
>>
>> On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam <
>> safikul.physics1...@gmail.com> wrote:
>>
>>> Dear Sir,
>>>
>>>I am writing to you regarding the calculations of WIENncm
>>> examples. I am trying to do a test run of the given examples
>>> (febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is working fine but for
>>> other examples I am getting errors while running WIENncm. The error is as
>>> follows.
>>>
>>> Error:
>>> runncm with  /home/safikul_akd/WIENNCM/WIENNCM
>>> in cycle 1ETEST: 0   CTEST: 0
>>>  LAPW0 END
>>> *** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free():
>>> invalid pointer: 0x02ad6d90 ***
>>> === Backtrace: =
>>> /lib64/libc.so.6[0x3ae0675e5e]
>>> /lib64/libc.so.6[0x3ae0678cad]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
>>> /lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
>>> === Memory map: 
>>> 0040-00552000 r-xp  08:11 194416842
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
>>> 00752000-0075d000 rw-p 00152000 08:11 194416842
>>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
>>> 0075d000-00893000 rw-p  00:00 0
>>> 0277c000-03334000 rw-p  00:00 0
>>> [heap]
>>> 3ae020-3ae022 r-xp  08:02 6029314
>>> /lib64/ld-2.12.so
>>> 3ae042-3ae0421000 r--p 0002 08:02 6029314
>>> /lib64/ld-2.12.so
>>> 3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314
>>> /lib64/ld-2.12.so
>>> 3ae0422000-3ae0423000 rw-p  00:00 0
>>> 3ae060-3ae078b000 r-xp  08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae098e000-3ae099 rw-p 0018e000 08:02 6045824
>>> /lib64/libc-2.12.so
>>> 3ae099-3ae0994000 rw-p  00:00 0
>>> 3ae0a0-3ae0a02000 r-xp  08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae0a02000-3ae0c02000 ---p 2000 08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae0c02000-3ae0c03000 r--p 2000 08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae0c03000-3ae0c04000 rw-p 3000 08:02 6029381
>>> /lib64/libdl-2.12.so
>>> 3ae120-3ae1283000 r-xp  08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae1283000-3ae1482000 ---p 00083000 08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae1482000-3ae1483000 r--p 00082000 08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825
>>> /lib64/libm-2.12.so
>>> 3ae620-3ae6216000 r-xp  08:02 6045828
>>> /lib64/libgcc_s-4.4.7-20120601.so.1
>>> 3ae6216000-3ae6415000 ---p 00016000 08:02 6045828
>>> /lib64/libgcc_s-4.4.7-20120601.so.1
>>> 3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828
>>> /lib64/libgcc_s-4.4.7-20120601.so.1
>>> 3d6aa0-3d6aa17000 r-xp  08:02 6029317
>>> /lib64/libpthread-2.12.so
>>> 3d6aa17000-3d6ac17000 ---p 00017000 

Re: [Wien] WIENncm installation error

[Fecher, Gerhard]

I get no error
I just calculated the band structure of Fe bcc using the non-collinear 
WIEN2kNCM code without any problems !

copy or make a case.klist_band file
run lapw1 -band(note: ncm has only 
lapw1c)
make a case.insp input file
run spaghetti

Note1: It is xncm and NOT x from the regular Wien2k version to run the programs 
!
If the energy files do not have a different format, then it might be possible 
to run spaghetti of the regular version. I did not check that

Note2: the magnetic space group may differ from the nonmagnetic one, take care 
about the correct klist_band

Note3: spin up/down may not make sense due to site dependent directions of the 
magnetic moments, in general the spin polarisation is a vector and has not only 
a z-component.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Freitag, 15. Dezember 2023 20:05
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] WIENncm installation error

It does not help when you let us know that you get an error .

Am 15.12.2023 um 17:40 schrieb Safikul Islam:
Dear Sir,

I am getting errors while executing "x tetra" for dos and "x 
spaghetti" for band structure calculations with WIENNCM. Perhaps the executing 
commands for WIENNCM are different from WIEN2k commands to calculate band and 
dos. Eagerly waiting for your suggestions for sorting out this problem.

Kind Regards,
Safikul Islam

x.html

--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

___
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SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] WIENncm installation error

[Peter Blaha]

It does not help when you let us know that you get an error .

Am 15.12.2023 um 17:40 schrieb Safikul Islam:

Dear Sir,

            I am getting errors while executing "x tetra" for dos and 
"x spaghetti" for band structure calculations with WIENNCM. Perhaps 
the executing commands for WIENNCM are different from WIEN2k commands 
to calculate band and dos. Eagerly waiting for your suggestions for 
sorting out this problem.


Kind Regards,
Safikul Islam

x.html


--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

-
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear Sir,

I am getting errors while executing "x tetra" for dos and "x
spaghetti" for band structure calculations with WIENNCM. Perhaps the
executing commands for WIENNCM are different from WIEN2k commands to
calculate band and dos. Eagerly waiting for your suggestions for sorting
out this problem.

Kind Regards,
Safikul Islam




On Fri, Dec 15, 2023 at 12:47 AM Safikul Islam <
safikul.physics1...@gmail.com> wrote:

> Dear Sir,
>
> The problem has been sorted out. The error is due to the
> 2013 Intel compiler. I am now trying to calculate band structure and dos
> using WIENncm. But I am not finding any source. In the paper titled " Ab
> initio electronic structure of metallized NiS2 in the noncollinear magnetic
> phase"  the band structure has been calculated using WIENncm.  I am not
> finding any commands for the band structure calculation in the WIENncm
> manual.
>
>
>   Sir, how should I solve this problem?  Looking for our
> suggestions eagerly.
>
> Kind Regards,
> Safikul Islam
>
>
>
>
>
>
>
> On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam <
> safikul.physics1...@gmail.com> wrote:
>
>> Dear Sir,
>>
>>I am writing to you regarding the calculations of WIENncm
>> examples. I am trying to do a test run of the given examples
>> (febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is working fine but for
>> other examples I am getting errors while running WIENncm. The error is as
>> follows.
>>
>> Error:
>> runncm with  /home/safikul_akd/WIENNCM/WIENNCM
>> in cycle 1ETEST: 0   CTEST: 0
>>  LAPW0 END
>> *** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free():
>> invalid pointer: 0x02ad6d90 ***
>> === Backtrace: =
>> /lib64/libc.so.6[0x3ae0675e5e]
>> /lib64/libc.so.6[0x3ae0678cad]
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
>> /lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
>> === Memory map: 
>> 0040-00552000 r-xp  08:11 194416842
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
>> 00752000-0075d000 rw-p 00152000 08:11 194416842
>> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
>> 0075d000-00893000 rw-p  00:00 0
>> 0277c000-03334000 rw-p  00:00 0
>> [heap]
>> 3ae020-3ae022 r-xp  08:02 6029314
>> /lib64/ld-2.12.so
>> 3ae042-3ae0421000 r--p 0002 08:02 6029314
>> /lib64/ld-2.12.so
>> 3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314
>> /lib64/ld-2.12.so
>> 3ae0422000-3ae0423000 rw-p  00:00 0
>> 3ae060-3ae078b000 r-xp  08:02 6045824
>> /lib64/libc-2.12.so
>> 3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824
>> /lib64/libc-2.12.so
>> 3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824
>> /lib64/libc-2.12.so
>> 3ae098e000-3ae099 rw-p 0018e000 08:02 6045824
>> /lib64/libc-2.12.so
>> 3ae099-3ae0994000 rw-p  00:00 0
>> 3ae0a0-3ae0a02000 r-xp  08:02 6029381
>> /lib64/libdl-2.12.so
>> 3ae0a02000-3ae0c02000 ---p 2000 08:02 6029381
>> /lib64/libdl-2.12.so
>> 3ae0c02000-3ae0c03000 r--p 2000 08:02 6029381
>> /lib64/libdl-2.12.so
>> 3ae0c03000-3ae0c04000 rw-p 3000 08:02 6029381
>> /lib64/libdl-2.12.so
>> 3ae120-3ae1283000 r-xp  08:02 6045825
>> /lib64/libm-2.12.so
>> 3ae1283000-3ae1482000 ---p 00083000 08:02 6045825
>> /lib64/libm-2.12.so
>> 3ae1482000-3ae1483000 r--p 00082000 08:02 6045825
>> /lib64/libm-2.12.so
>> 3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825
>> /lib64/libm-2.12.so
>> 3ae620-3ae6216000 r-xp  08:02 6045828
>> /lib64/libgcc_s-4.4.7-20120601.so.1
>> 3ae6216000-3ae6415000 ---p 00016000 08:02 6045828
>> /lib64/libgcc_s-4.4.7-20120601.so.1
>> 3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828
>> /lib64/libgcc_s-4.4.7-20120601.so.1
>> 3d6aa0-3d6aa17000 r-xp  08:02 6029317
>> /lib64/libpthread-2.12.so
>> 3d6aa17000-3d6ac17000 ---p 00017000 08:02 6029317
>> /lib64/libpthread-2.12.so
>> 3d6ac17000-3d6ac18000 r--p 00017000 08:02 6029317
>> /lib64/libpthread-2.12.so
>> 3d6ac18000-3d6ac19000 rw-p 00018000 08:02 6029317
>> /lib64/libpthread-2.12.so
>> 3d6ac19000-3d6ac1d000 rw-p  00:00 0
>> 2ac95f915000-2ac95f917000 rw-p  00:00 0
>> 2ac95f917000-2ac95f9fc000 r-xp  08:02 2101679
>> /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
>> 2ac95f9fc000-2ac95fbfc000 ---p 000e5000 08:02 2101679
>> /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
>> 2ac95fbfc000-2ac95fc07000 rw-p 000e5000 08:02 2101679
>> /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
>> 2ac95fc07000-2ac95fc2f000 rw-p  00:00 0
>> 2ac95fc2f000-2ac960164000 r-xp  08:02 2119734
>> 

Re: [Wien] WIENncm installation error

[Gavin Abo]

Thanks for reporting that the error was caused by the 2013 version of 
the Intel compiler.


In the article titled "WIEN2k: An APW+lo program for calculating the 
properties of solids" by P. Blaha et al. [1], there is the sentence:


/The setup and execution of WIENNCM is as in WIEN2k; however .../

With the execution being the same, I would expect that the Band 
Structure would use "x spaghetti" and that the DOS would still use "x 
tetra".


[1] https://doi.org/10.1063/1.5143061

Kind Regards,

Gavin
WIEN2k user

On 12/14/2023 12:17 PM, Safikul Islam wrote:

Dear Sir,

                The problem has been sorted out. The error is due to 
the 2013 Intel compiler. I am now trying to calculate band structure 
and dos using WIENncm. But I am not finding any source. In the paper 
titled " Ab initio electronic structure of metallized NiS2 in the 
noncollinear magnetic phase"  the band structure has been calculated 
using WIENncm.  I am not finding any commands for the band structure 
calculation in the WIENncm manual.



                  Sir, how should I solve this problem? Looking for 
our suggestions eagerly.


Kind Regards,
Safikul Islam







On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam 
 wrote:


Dear Sir,

               I am writing to you regarding the calculations of
WIENncm examples. I am trying to do a test run of the given
examples (febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is
working fine but for other examples I am getting errors while
running WIENncm. The error is as follows.

Error:
runncm with  /home/safikul_akd/WIENNCM/WIENNCM
in cycle 1    ETEST: 0   CTEST: 0
 LAPW0 END
*** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c:
free(): invalid pointer: 0x02ad6d90 ***
=== Backtrace: =
/lib64/libc.so.6[0x3ae0675e5e]
/lib64/libc.so.6[0x3ae0678cad]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
/lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
=== Memory map: 
0040-00552000 r-xp  08:11 194416842
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c
00752000-0075d000 rw-p 00152000 08:11 194416842
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c
0075d000-00893000 rw-p  00:00 0
0277c000-03334000 rw-p  00:00 0                   [heap]
3ae020-3ae022 r-xp  08:02 6029314                
  /lib64/ld-2.12.so 
3ae042-3ae0421000 r--p 0002 08:02 6029314                
  /lib64/ld-2.12.so 
3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314                
  /lib64/ld-2.12.so 
3ae0422000-3ae0423000 rw-p  00:00 0
3ae060-3ae078b000 r-xp  08:02 6045824                
  /lib64/libc-2.12.so 
3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824                
  /lib64/libc-2.12.so 
3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824                
  /lib64/libc-2.12.so 
3ae098e000-3ae099 rw-p 0018e000 08:02 6045824                
  /lib64/libc-2.12.so 
3ae099-3ae0994000 rw-p  00:00 0
3ae0a0-3ae0a02000 r-xp  08:02 6029381                
  /lib64/libdl-2.12.so 
3ae0a02000-3ae0c02000 ---p 2000 08:02 6029381                
  /lib64/libdl-2.12.so 
3ae0c02000-3ae0c03000 r--p 2000 08:02 6029381                
  /lib64/libdl-2.12.so 
3ae0c03000-3ae0c04000 rw-p 3000 08:02 6029381                
  /lib64/libdl-2.12.so 
3ae120-3ae1283000 r-xp  08:02 6045825                
  /lib64/libm-2.12.so 
3ae1283000-3ae1482000 ---p 00083000 08:02 6045825                
  /lib64/libm-2.12.so 
3ae1482000-3ae1483000 r--p 00082000 08:02 6045825                
  /lib64/libm-2.12.so 
3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825                
  /lib64/libm-2.12.so 
3ae620-3ae6216000 r-xp  08:02 6045828                
  /lib64/libgcc_s-4.4.7-20120601.so.1
3ae6216000-3ae6415000 ---p 00016000 08:02 6045828                
  /lib64/libgcc_s-4.4.7-20120601.so.1
3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828                
  /lib64/libgcc_s-4.4.7-20120601.so.1
3d6aa0-3d6aa17000 r-xp  08:02 6029317                
  /lib64/libpthread-2.12.so 
3d6aa17000-3d6ac17000 ---p 

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear Sir,

The problem has been sorted out. The error is due to the
2013 Intel compiler. I am now trying to calculate band structure and dos
using WIENncm. But I am not finding any source. In the paper titled " Ab
initio electronic structure of metallized NiS2 in the noncollinear magnetic
phase"  the band structure has been calculated using WIENncm.  I am not
finding any commands for the band structure calculation in the WIENncm
manual.


  Sir, how should I solve this problem?  Looking for our
suggestions eagerly.

Kind Regards,
Safikul Islam







On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam 
wrote:

> Dear Sir,
>
>I am writing to you regarding the calculations of WIENncm
> examples. I am trying to do a test run of the given examples
> (febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is working fine but for
> other examples I am getting errors while running WIENncm. The error is as
> follows.
>
> Error:
> runncm with  /home/safikul_akd/WIENNCM/WIENNCM
> in cycle 1ETEST: 0   CTEST: 0
>  LAPW0 END
> *** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free():
> invalid pointer: 0x02ad6d90 ***
> === Backtrace: =
> /lib64/libc.so.6[0x3ae0675e5e]
> /lib64/libc.so.6[0x3ae0678cad]
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
> /lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
> === Memory map: 
> 0040-00552000 r-xp  08:11 194416842
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
> 00752000-0075d000 rw-p 00152000 08:11 194416842
> /home/safikul_akd/WIENNCM/WIENNCM/lapw1c
> 0075d000-00893000 rw-p  00:00 0
> 0277c000-03334000 rw-p  00:00 0
> [heap]
> 3ae020-3ae022 r-xp  08:02 6029314
> /lib64/ld-2.12.so
> 3ae042-3ae0421000 r--p 0002 08:02 6029314
> /lib64/ld-2.12.so
> 3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314
> /lib64/ld-2.12.so
> 3ae0422000-3ae0423000 rw-p  00:00 0
> 3ae060-3ae078b000 r-xp  08:02 6045824
> /lib64/libc-2.12.so
> 3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824
> /lib64/libc-2.12.so
> 3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824
> /lib64/libc-2.12.so
> 3ae098e000-3ae099 rw-p 0018e000 08:02 6045824
> /lib64/libc-2.12.so
> 3ae099-3ae0994000 rw-p  00:00 0
> 3ae0a0-3ae0a02000 r-xp  08:02 6029381
> /lib64/libdl-2.12.so
> 3ae0a02000-3ae0c02000 ---p 2000 08:02 6029381
> /lib64/libdl-2.12.so
> 3ae0c02000-3ae0c03000 r--p 2000 08:02 6029381
> /lib64/libdl-2.12.so
> 3ae0c03000-3ae0c04000 rw-p 3000 08:02 6029381
> /lib64/libdl-2.12.so
> 3ae120-3ae1283000 r-xp  08:02 6045825
> /lib64/libm-2.12.so
> 3ae1283000-3ae1482000 ---p 00083000 08:02 6045825
> /lib64/libm-2.12.so
> 3ae1482000-3ae1483000 r--p 00082000 08:02 6045825
> /lib64/libm-2.12.so
> 3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825
> /lib64/libm-2.12.so
> 3ae620-3ae6216000 r-xp  08:02 6045828
> /lib64/libgcc_s-4.4.7-20120601.so.1
> 3ae6216000-3ae6415000 ---p 00016000 08:02 6045828
> /lib64/libgcc_s-4.4.7-20120601.so.1
> 3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828
> /lib64/libgcc_s-4.4.7-20120601.so.1
> 3d6aa0-3d6aa17000 r-xp  08:02 6029317
> /lib64/libpthread-2.12.so
> 3d6aa17000-3d6ac17000 ---p 00017000 08:02 6029317
> /lib64/libpthread-2.12.so
> 3d6ac17000-3d6ac18000 r--p 00017000 08:02 6029317
> /lib64/libpthread-2.12.so
> 3d6ac18000-3d6ac19000 rw-p 00018000 08:02 6029317
> /lib64/libpthread-2.12.so
> 3d6ac19000-3d6ac1d000 rw-p  00:00 0
> 2ac95f915000-2ac95f917000 rw-p  00:00 0
> 2ac95f917000-2ac95f9fc000 r-xp  08:02 2101679
> /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
> 2ac95f9fc000-2ac95fbfc000 ---p 000e5000 08:02 2101679
> /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
> 2ac95fbfc000-2ac95fc07000 rw-p 000e5000 08:02 2101679
> /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
> 2ac95fc07000-2ac95fc2f000 rw-p  00:00 0
> 2ac95fc2f000-2ac960164000 r-xp  08:02 2119734
> /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
> 2ac960164000-2ac960363000 ---p 00535000 08:02 2119734
> /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
> 2ac960363000-2ac960365000 r--p 00534000 08:02 2119734
> /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
> 2ac960365000-2ac960371000 rw-p 00536000 08:02 2119734
> /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
> 2ac960371000-2ac960377000 rw-p  00:00 0
> 2ac960377000-2ac961022000 r-xp  08:02 2119752
> 

Re: [Wien] WIENncm invalid pointer error

[Gavin Abo]

That's an error message type that might not have a simple fix.

I don't recall ever pinpointing the exact version that WIENncm was based 
on, but I found in my past post at [1] that I had narrowed it down to 
about the 2006 release of WIEN2k version 6.4 or prior.


We used to have memory errors like that in the older versions of 
WIEN2k.  There is a good chance that the latest version of WIEN2k 
contains source code that would probably fix that if is being caused by 
a source code bug.  Another possibility is that error could be caused by 
the compiler.  The 2013 Intel compiler you are using wouldn't have 
existed back in 2006.  Some of the WIEN2k source code I think had to be 
changed to work more smoothly with newer versions of the Intel compilers 
[2].


Unfortunately, I don't think we have found someone in the WIEN2k mailing 
list yet that has been willing and able to take on the major effort that 
would be needed to bring WIENncm up to the same base of the latest 
WIEN2k version.  The last mention about that might have been in the post 
at [3].  You might recall that the WIENncm page at [4] states that 
"support is very limited" and the above can hopefully provide some 
insight on why that is.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16337.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20643.html

[4] http://www.wien2k.at/reg_user/ncm/

Respectively,

Gavin
WIEN2k user


On 12/14/2023 4:32 AM, Safikul Islam wrote:

Dear Sir,

               I am writing to you regarding the calculations of 
WIENncm examples. I am trying to do a test run of the given examples 
(febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is working fine but 
for other examples I am getting errors while running WIENncm. The 
error is as follows.


Error:
runncm with  /home/safikul_akd/WIENNCM/WIENNCM
in cycle 1    ETEST: 0   CTEST: 0
 LAPW0 END
*** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c: 
free(): invalid pointer: 0x02ad6d90 ***

=== Backtrace: =
/lib64/libc.so.6[0x3ae0675e5e]
/lib64/libc.so.6[0x3ae0678cad]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
/lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
=== Memory map: 
0040-00552000 r-xp  08:11 194416842             
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c
00752000-0075d000 rw-p 00152000 08:11 194416842             
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c

0075d000-00893000 rw-p  00:00 0
0277c000-03334000 rw-p  00:00 0             [heap]
3ae020-3ae022 r-xp  08:02 6029314             
/lib64/ld-2.12.so 
3ae042-3ae0421000 r--p 0002 08:02 6029314             
/lib64/ld-2.12.so 
3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314             
/lib64/ld-2.12.so 

3ae0422000-3ae0423000 rw-p  00:00 0
3ae060-3ae078b000 r-xp  08:02 6045824             
/lib64/libc-2.12.so 
3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824             
/lib64/libc-2.12.so 
3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824             
/lib64/libc-2.12.so 
3ae098e000-3ae099 rw-p 0018e000 08:02 6045824             
/lib64/libc-2.12.so 

3ae099-3ae0994000 rw-p  00:00 0
3ae0a0-3ae0a02000 r-xp  08:02 6029381             
/lib64/libdl-2.12.so 
3ae0a02000-3ae0c02000 ---p 2000 08:02 6029381             
/lib64/libdl-2.12.so 
3ae0c02000-3ae0c03000 r--p 2000 08:02 6029381             
/lib64/libdl-2.12.so 
3ae0c03000-3ae0c04000 rw-p 3000 08:02 6029381             
/lib64/libdl-2.12.so 
3ae120-3ae1283000 r-xp  08:02 6045825             
/lib64/libm-2.12.so 
3ae1283000-3ae1482000 ---p 00083000 08:02 6045825             
/lib64/libm-2.12.so 
3ae1482000-3ae1483000 r--p 00082000 08:02 6045825             
/lib64/libm-2.12.so 
3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825             
/lib64/libm-2.12.so 
3ae620-3ae6216000 r-xp  08:02 6045828             
/lib64/libgcc_s-4.4.7-20120601.so.1
3ae6216000-3ae6415000 ---p 00016000 08:02 6045828             
/lib64/libgcc_s-4.4.7-20120601.so.1
3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828             
/lib64/libgcc_s-4.4.7-20120601.so.1
3d6aa0-3d6aa17000 r-xp  08:02 6029317             
/lib64/libpthread-2.12.so 

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear Sir,

   I am writing to you regarding the calculations of WIENncm
examples. I am trying to do a test run of the given examples
(febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is working fine but for
other examples I am getting errors while running WIENncm. The error is as
follows.

Error:
runncm with  /home/safikul_akd/WIENNCM/WIENNCM
in cycle 1ETEST: 0   CTEST: 0
 LAPW0 END
*** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free():
invalid pointer: 0x02ad6d90 ***
=== Backtrace: =
/lib64/libc.so.6[0x3ae0675e5e]
/lib64/libc.so.6[0x3ae0678cad]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]
/lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]
=== Memory map: 
0040-00552000 r-xp  08:11 194416842
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c
00752000-0075d000 rw-p 00152000 08:11 194416842
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c
0075d000-00893000 rw-p  00:00 0
0277c000-03334000 rw-p  00:00 0
[heap]
3ae020-3ae022 r-xp  08:02 6029314
/lib64/ld-2.12.so
3ae042-3ae0421000 r--p 0002 08:02 6029314
/lib64/ld-2.12.so
3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314
/lib64/ld-2.12.so
3ae0422000-3ae0423000 rw-p  00:00 0
3ae060-3ae078b000 r-xp  08:02 6045824
/lib64/libc-2.12.so
3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824
/lib64/libc-2.12.so
3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824
/lib64/libc-2.12.so
3ae098e000-3ae099 rw-p 0018e000 08:02 6045824
/lib64/libc-2.12.so
3ae099-3ae0994000 rw-p  00:00 0
3ae0a0-3ae0a02000 r-xp  08:02 6029381
/lib64/libdl-2.12.so
3ae0a02000-3ae0c02000 ---p 2000 08:02 6029381
/lib64/libdl-2.12.so
3ae0c02000-3ae0c03000 r--p 2000 08:02 6029381
/lib64/libdl-2.12.so
3ae0c03000-3ae0c04000 rw-p 3000 08:02 6029381
/lib64/libdl-2.12.so
3ae120-3ae1283000 r-xp  08:02 6045825
/lib64/libm-2.12.so
3ae1283000-3ae1482000 ---p 00083000 08:02 6045825
/lib64/libm-2.12.so
3ae1482000-3ae1483000 r--p 00082000 08:02 6045825
/lib64/libm-2.12.so
3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825
/lib64/libm-2.12.so
3ae620-3ae6216000 r-xp  08:02 6045828
/lib64/libgcc_s-4.4.7-20120601.so.1
3ae6216000-3ae6415000 ---p 00016000 08:02 6045828
/lib64/libgcc_s-4.4.7-20120601.so.1
3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828
/lib64/libgcc_s-4.4.7-20120601.so.1
3d6aa0-3d6aa17000 r-xp  08:02 6029317
/lib64/libpthread-2.12.so
3d6aa17000-3d6ac17000 ---p 00017000 08:02 6029317
/lib64/libpthread-2.12.so
3d6ac17000-3d6ac18000 r--p 00017000 08:02 6029317
/lib64/libpthread-2.12.so
3d6ac18000-3d6ac19000 rw-p 00018000 08:02 6029317
/lib64/libpthread-2.12.so
3d6ac19000-3d6ac1d000 rw-p  00:00 0
2ac95f915000-2ac95f917000 rw-p  00:00 0
2ac95f917000-2ac95f9fc000 r-xp  08:02 2101679
/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
2ac95f9fc000-2ac95fbfc000 ---p 000e5000 08:02 2101679
/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
2ac95fbfc000-2ac95fc07000 rw-p 000e5000 08:02 2101679
/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so
2ac95fc07000-2ac95fc2f000 rw-p  00:00 0
2ac95fc2f000-2ac960164000 r-xp  08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
2ac960164000-2ac960363000 ---p 00535000 08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
2ac960363000-2ac960365000 r--p 00534000 08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
2ac960365000-2ac960371000 rw-p 00536000 08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so
2ac960371000-2ac960377000 rw-p  00:00 0
2ac960377000-2ac961022000 r-xp  08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so
2ac961022000-2ac961222000 ---p 00cab000 08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so
2ac961222000-2ac961223000 r--p 00cab000 08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so
2ac961223000-2ac96135d000 rw-p 00cac000 08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so
.


Sir I request to you to please help me to sort out this problem.

Kind Regards,
Safikul Islam





On Sun, Nov 19, 2023 at 10:44 AM Safikul Islam <

Re: [Wien] WIENncm installation error

[Gavin Abo]

Your bashrc block looks fine.  There is likely something else I'm not 
seeing.


In a terminal, enter the command: echo $WIENROOT

Does that output:

/scratch/19ph92r03/safikul/WIENNCM/WIENNCM

Previously, one of your errors was:

/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw0: Command not found.

Did you put your compiled lapw0 file in that directory?

Enter the terminal command: ls -la $WIENROOT | grep lapw0

Does the non-empty lapw0 file show up as being there as you would expect 
in the output?


On 11/18/2023 10:14 PM, Safikul Islam wrote:

Dear Sir,

               Even though I have added the path for WIENncm the error 
persists. Here is my bashrc file. How will I add the path of  WEIN2k 
and WIENncm simultaneously?

..
# added by WIEN2k: BEGIN
# 
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.output*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.clm*"
alias lss="ls -aslp *.scf* */*.scf"
alias lse="ls -aslp *.error"
alias LS="ls -aslp | grep /"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/19ph92r03/WIEN2k"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR="gedit"
export SCRATCH=./
#export WIENROOT=/scratch/19ph92r03/safikul/wien2k
export WIENROOT=/scratch/19ph92r03/safikul/WIENNCM/WIENNCM
export W2WEB_CASE_BASEDIR=/home/19ph92r03/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export 
PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.

export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --- BERRYPI START ---
export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI
export BERRYPI_PYTHON=/usr/bin/python2.7
alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"
# --- BERRYPI END ---
# 
# added by WIEN2k: 
END...



with kind regards,
Safikul Islam








--
*SAFIKUL ISLAM*
[Ph.D Research Scholar]
---
Department of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
_Pin Code_:- 721302.
---
_Contact_:- 9832979985___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear Sir,

   Even though I have added the path for WIENncm the error
persists. Here is my bashrc file. How will I add the path of  WEIN2k and
WIENncm simultaneously?
..
# added by WIEN2k: BEGIN
# 
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.output*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.clm*"
alias lss="ls -aslp *.scf* */*.scf"
alias lse="ls -aslp *.error"
alias LS="ls -aslp | grep /"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/19ph92r03/WIEN2k"
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR="gedit"
export SCRATCH=./
#export WIENROOT=/scratch/19ph92r03/safikul/wien2k
export WIENROOT=/scratch/19ph92r03/safikul/WIENNCM/WIENNCM
export W2WEB_CASE_BASEDIR=/home/19ph92r03/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export
PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --- BERRYPI START ---
export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI
export BERRYPI_PYTHON=/usr/bin/python2.7
alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi"
# --- BERRYPI END ---
# 
# added by WIEN2k: END
...


with kind regards,
Safikul Islam








-- 
*SAFIKUL ISLAM*
[Ph.D Research Scholar]
---
Department of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
*Pin Code*:- 721302.
---
*Contact*:- 9832979985
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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

Re: [Wien] WIENncm installation error

[Gavin Abo]

In .bashrc, the "export WIENROOT=/home/username/WIEN2k" line can be 
replaced by:


export WIENROOT=/home/username/WIENNCM

The "/home/username/WIENNCM" would have to be changed if you installed 
WIENncm in a different directory on your system.  Also, remember to 
restart the computer (or close and open a new terminal) after saving the 
changes to .bashrc so that the changes go into affect.


On 11/18/2023 1:29 PM, Safikul Islam wrote:

Dear Sir,

              I am trying to do  a testrun for the example febcc but 
getting the following errors. The compilation was okay. After the 
compilation I have done ./userconfig_lapw. But it is adding the paths 
for WIEN2k in bashrc file. Sir there is no userconfig_lapw in WEINncm 
directory. Then how will I add the executables of the WIENncm in the 
bashrc file?

..
Errror
(base) [19ph92r03@login06 febcc]$ runncm
runncm with  /scratch/19ph92r03/safikul/WIENNCM/WIENNCM
in cycle 1    ETEST: 0   CTEST: 0
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw0: Command not found.
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw1c: Command not found.
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw2c: Command not found.
CORE - Error
...

             Sir I eanestly request  you to please help me to sort out 
this issue.


Kind Regards,
Safikul Islam

___
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Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear Sir,

  I am trying to do  a testrun for the example febcc but
getting the following errors. The compilation was okay. After the
compilation I have done ./userconfig_lapw. But it is adding the paths for
WIEN2k in bashrc file. Sir there is no userconfig_lapw in WEINncm
directory. Then how will I add the executables of the WIENncm in the bashrc
file?
..
Errror
(base) [19ph92r03@login06 febcc]$ runncm
runncm with  /scratch/19ph92r03/safikul/WIENNCM/WIENNCM
in cycle 1ETEST: 0   CTEST: 0
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw0: Command not found.
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw1c: Command not found.
/scratch/19ph92r03/safikul/WIENNCM/WIENNCM/lapw2c: Command not found.
CORE - Error
...

 Sir I eanestly request  you to please help me to sort out this
issue.

Kind Regards,
Safikul Islam




On Sat, Nov 18, 2023 at 12:50 AM Safikul Islam <
safikul.physics1...@gmail.com> wrote:

> Dear  Professor Peter Blaha,
>
> The compilation is successful. I will try to recalculate for the given
> examples. I want to thank you so much for your kindness and your great
> assistance.
>
> Kind Regards,
> Safikul Islam
>
>
>
>
> On Fri, Nov 17, 2023 at 10:31 PM Safikul Islam <
> safikul.physics1...@gmail.com> wrote:
>
>> Dear  Professor Peter Blaha,
>>
>>I followed your suggestion. I have adopted all the
>> libraries and Makefiles from the WIEN2k installation directory.  Now the
>> errors have been reduced. Only one error is coming.
>>
>> ..
>> Error:
>> Compile time errors (if any) were:
>> SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
>> SRC_dstart/compile.msg:make: *** [dstart] Error 1
>>
>> ..
>>
>>
>>   Sir please help me to resolve this issue.
>>
>> Kind Regards,
>> Safikul Islam
>>
>>
>>
>>
>> On Fri, Nov 17, 2023 at 8:19 PM Safikul Islam <
>> safikul.physics1...@gmail.com> wrote:
>>
>>> Dear Professor Peter Blaha,
>>>
>>> You are right. The path of ifortran compiler was not adjusted properly
>>> in the bashrc  file. After giving the proper path of ifortran compiler I am
>>> getting the following errors during compilation of the WIENncm software. I
>>> have pasted the error of the compile.msg file of the SRC_displacement
>>> folder.
>>>
>>> .
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> *Compile time errors (if any) were:SRC_displacement/compile.msg:make:
>>> *** [displacement] Error 1SRC_dstart/compile.msg:ifort: error #10236: File
>>> not found:  'cputim.o'SRC_dstart/compile.msg:make: *** [dstart] Error
>>> 1SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error
>>> 1SRC_lapw0/compile.msg:make: *** [seq] Error
>>> 2SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error
>>> 1SRC_lapw1/compile.msg:make: *** [complex] Error
>>> 2SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error
>>> 1SRC_lapw2/compile.msg:make: *** [complex] Error
>>> 2SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error
>>> 1SRC_lapwdm/compile.msg:make: *** [complex] Error
>>> 2SRC_mixer/compile.msg:make: *** [mixer] Error
>>> 1SRC_mixer_old/compile.msg:make: *** [mixer] Error
>>> 1SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1*
>>>
>>> 
>>>
>>> *SRC_displacement/compile.msg error*
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> *ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o
>>> displacement.o determinant.o euler.o inversa.o make_point_groups.o
>>> find_displacement.o lapack.o lapack2.o -L../SRC_lib
>>> -L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide
>>> -lpthreadifort: command line remark #10010: option '-Vaxlib' is deprecated
>>> and will be removed in a future release. See '-help deprecated'ld: cannot
>>> find -lmkl_lapackld: cannot find -lmkl_p4ld: cannot find
>>> -lguide/usr/lib/../lib64/libpthread.a(libpthread.o): In function
>>> `sem_open':(.text+0x77cd): warning: the use of `mktemp' is dangerous,
>>> better use `mkstemp'make: *** [displacement] Error 1*
>>>
>>> *..*
>>>
>>>
>>> Sir, how should I proceed now? I kindly 

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear  Professor Peter Blaha,

The compilation is successful. I will try to recalculate for the given
examples. I want to thank you so much for your kindness and your great
assistance.

Kind Regards,
Safikul Islam




On Fri, Nov 17, 2023 at 10:31 PM Safikul Islam <
safikul.physics1...@gmail.com> wrote:

> Dear  Professor Peter Blaha,
>
>I followed your suggestion. I have adopted all the
> libraries and Makefiles from the WIEN2k installation directory.  Now the
> errors have been reduced. Only one error is coming.
>
> ..
> Error:
> Compile time errors (if any) were:
> SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
> SRC_dstart/compile.msg:make: *** [dstart] Error 1
>
> ..
>
>
>   Sir please help me to resolve this issue.
>
> Kind Regards,
> Safikul Islam
>
>
>
>
> On Fri, Nov 17, 2023 at 8:19 PM Safikul Islam <
> safikul.physics1...@gmail.com> wrote:
>
>> Dear Professor Peter Blaha,
>>
>> You are right. The path of ifortran compiler was not adjusted properly in
>> the bashrc  file. After giving the proper path of ifortran compiler I am
>> getting the following errors during compilation of the WIENncm software. I
>> have pasted the error of the compile.msg file of the SRC_displacement
>> folder.
>>
>> .
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> *Compile time errors (if any) were:SRC_displacement/compile.msg:make: ***
>> [displacement] Error 1SRC_dstart/compile.msg:ifort: error #10236: File not
>> found:  'cputim.o'SRC_dstart/compile.msg:make: *** [dstart] Error
>> 1SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error
>> 1SRC_lapw0/compile.msg:make: *** [seq] Error
>> 2SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error
>> 1SRC_lapw1/compile.msg:make: *** [complex] Error
>> 2SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error
>> 1SRC_lapw2/compile.msg:make: *** [complex] Error
>> 2SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error
>> 1SRC_lapwdm/compile.msg:make: *** [complex] Error
>> 2SRC_mixer/compile.msg:make: *** [mixer] Error
>> 1SRC_mixer_old/compile.msg:make: *** [mixer] Error
>> 1SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1*
>>
>> 
>>
>> *SRC_displacement/compile.msg error*
>>
>>
>>
>>
>>
>>
>>
>> *ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o
>> displacement.o determinant.o euler.o inversa.o make_point_groups.o
>> find_displacement.o lapack.o lapack2.o -L../SRC_lib
>> -L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide
>> -lpthreadifort: command line remark #10010: option '-Vaxlib' is deprecated
>> and will be removed in a future release. See '-help deprecated'ld: cannot
>> find -lmkl_lapackld: cannot find -lmkl_p4ld: cannot find
>> -lguide/usr/lib/../lib64/libpthread.a(libpthread.o): In function
>> `sem_open':(.text+0x77cd): warning: the use of `mktemp' is dangerous,
>> better use `mkstemp'make: *** [displacement] Error 1*
>>
>> *..*
>>
>>
>> Sir, how should I proceed now? I kindly request you to please help me to
>> sort out this problem.
>>
>> Kind Regards,
>> Safikul Islam
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> On Fri, Nov 17, 2023 at 1:28 PM Safikul Islam <
>> safikul.physics1...@gmail.com> wrote:
>>
>>> Dear Wien2k  users and developers,
>>>
>>>   I am trying to install WIENncm  using ifortran compiler version
>>> 18.0.0. But I am getting many errors. The error has been attached with this
>>> mail. I have looked into the previous messages regarding the
>>> installation of WIENncm. It has been suggested that WIENncm is compatible
>>> with ifortran compiler version 11.xxx. But right now I am unable to change
>>> ifortran compiler version from 18.0.0 to ifortran 11.xxx. Could anyone
>>> suggest to me how I will install WIENncm using ifortran 18.0.0? If anyone
>>> has installed it by changing the makefiles I am requesting you to please
>>> help me regarding this issue. I will remain thankful to you.
>>>
>>>  Kind Regards,
>>> *SAFIKUL ISLAM*
>>> [Ph.D Research Scholar]
>>> ---
>>> Department of Physics.
>>> Indian Institute of Technology,
>>> Kharagpur.
>>> West Bengal, India.
>>> *Pin Code*:- 721302.
>>> ---
>>> *Contact*:- 9832979985
>>>
>>>
>>
>> --
>> *SAFIKUL ISLAM*
>> [Ph.D 

Re: [Wien] WIENncm installation error

[Peter Blaha]

do

ll cputim.*

you should find a couple of cputim* routines.
Nowadays, we use only cputim.c in wien2k, which has to be compiled using
cc, gcc or icc  compilers.

I remember that previously we had a couple of different cputim routines ...


Am 17.11.2023 um 18:01 schrieb Safikul Islam:

Dear  Professor Peter Blaha,

                I followed your suggestion. I have adopted all the 
libraries and Makefiles from the WIEN2k installation directory.  Now the 
errors have been reduced. Only one error is coming.

..
Error:
Compile time errors (if any) were:
SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
SRC_dstart/compile.msg:make: *** [dstart] Error 1
..

               Sir please help me to resolve this issue.

Kind Regards,
Safikul Islam




On Fri, Nov 17, 2023 at 8:19 PM Safikul Islam 
mailto:safikul.physics1...@gmail.com>> 
wrote:


Dear Professor Peter Blaha,

You are right. The path of ifortran compiler was not adjusted
properly in the bashrc  file. After giving the proper path of
ifortran compiler I am getting the following errors during
compilation of the WIENncm software. I have pasted the error of the
compile.msg file of the SRC_displacement folder.

.
*Compile time errors (if any) were:
SRC_displacement/compile.msg:make: *** [displacement] Error 1
SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
SRC_dstart/compile.msg:make: *** [dstart] Error 1
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
SRC_lapw1/compile.msg:make: *** [complex] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
SRC_lapw2/compile.msg:make: *** [complex] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
SRC_lapwdm/compile.msg:make: *** [complex] Error 2
SRC_mixer/compile.msg:make: *** [mixer] Error 1
SRC_mixer_old/compile.msg:make: *** [mixer] Error 1
SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1*



*SRC_displacement/compile.msg error*
*ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o
outerr.o displacement.o determinant.o euler.o inversa.o
make_point_groups.o find_displacement.o lapack.o lapack2.o
-L../SRC_lib -L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack
-lmkl_p4 -lguide -lpthread
ifort: command line remark #10010: option '-Vaxlib' is deprecated
and will be removed in a future release. See '-help deprecated'
ld: cannot find -lmkl_lapack
ld: cannot find -lmkl_p4
ld: cannot find -lguide
/usr/lib/../lib64/libpthread.a(libpthread.o): In function `sem_open':
(.text+0x77cd): warning: the use of `mktemp' is dangerous, better
use `mkstemp'
make: *** [displacement] Error 1*

*..*
*
*
*
*
Sir, how should I proceed now? I kindly request you to please help
me to sort out this problem.

Kind Regards,
Safikul Islam









On Fri, Nov 17, 2023 at 1:28 PM Safikul Islam
mailto:safikul.physics1...@gmail.com>> wrote:

Dear Wien2k  users and developers,

   I am trying to install WIENncm  using ifortran compiler
version 18.0.0. But I am getting many errors. The error has been
attached with this mail. I have looked into the previous
messages regarding the installation of WIENncm. It has been
suggested that WIENncm is compatible with ifortran compiler
version 11.xxx. But right now I am unable to change
ifortran compiler version from 18.0.0 to ifortran 11.xxx. Could
anyone suggest to me how I will install WIENncm using ifortran
18.0.0? If anyone has installed it by changing the makefiles I
am requesting you to please help me regarding this issue. I will
remain thankful to you.

  Kind Regards,
*SAFIKUL ISLAM*
[Ph.D Research Scholar]
---
Department of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
_Pin Code_:- 721302.
---

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear  Professor Peter Blaha,

   I followed your suggestion. I have adopted all the libraries
and Makefiles from the WIEN2k installation directory.  Now the errors have
been reduced. Only one error is coming.
..
Error:
Compile time errors (if any) were:
SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
SRC_dstart/compile.msg:make: *** [dstart] Error 1
..


  Sir please help me to resolve this issue.

Kind Regards,
Safikul Islam




On Fri, Nov 17, 2023 at 8:19 PM Safikul Islam 
wrote:

> Dear Professor Peter Blaha,
>
> You are right. The path of ifortran compiler was not adjusted properly in
> the bashrc  file. After giving the proper path of ifortran compiler I am
> getting the following errors during compilation of the WIENncm software. I
> have pasted the error of the compile.msg file of the SRC_displacement
> folder.
>
> .
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> *Compile time errors (if any) were:SRC_displacement/compile.msg:make: ***
> [displacement] Error 1SRC_dstart/compile.msg:ifort: error #10236: File not
> found:  'cputim.o'SRC_dstart/compile.msg:make: *** [dstart] Error
> 1SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error
> 1SRC_lapw0/compile.msg:make: *** [seq] Error
> 2SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error
> 1SRC_lapw1/compile.msg:make: *** [complex] Error
> 2SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error
> 1SRC_lapw2/compile.msg:make: *** [complex] Error
> 2SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error
> 1SRC_lapwdm/compile.msg:make: *** [complex] Error
> 2SRC_mixer/compile.msg:make: *** [mixer] Error
> 1SRC_mixer_old/compile.msg:make: *** [mixer] Error
> 1SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1*
>
> 
>
> *SRC_displacement/compile.msg error*
>
>
>
>
>
>
>
> *ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o
> displacement.o determinant.o euler.o inversa.o make_point_groups.o
> find_displacement.o lapack.o lapack2.o -L../SRC_lib
> -L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide
> -lpthreadifort: command line remark #10010: option '-Vaxlib' is deprecated
> and will be removed in a future release. See '-help deprecated'ld: cannot
> find -lmkl_lapackld: cannot find -lmkl_p4ld: cannot find
> -lguide/usr/lib/../lib64/libpthread.a(libpthread.o): In function
> `sem_open':(.text+0x77cd): warning: the use of `mktemp' is dangerous,
> better use `mkstemp'make: *** [displacement] Error 1*
>
> *..*
>
>
> Sir, how should I proceed now? I kindly request you to please help me to
> sort out this problem.
>
> Kind Regards,
> Safikul Islam
>
>
>
>
>
>
>
>
>
> On Fri, Nov 17, 2023 at 1:28 PM Safikul Islam <
> safikul.physics1...@gmail.com> wrote:
>
>> Dear Wien2k  users and developers,
>>
>>   I am trying to install WIENncm  using ifortran compiler version 18.0.0.
>> But I am getting many errors. The error has been attached with this mail. I
>> have looked into the previous messages regarding the installation of
>> WIENncm. It has been suggested that WIENncm is compatible with ifortran
>> compiler version 11.xxx. But right now I am unable to change
>> ifortran compiler version from 18.0.0 to ifortran 11.xxx. Could anyone
>> suggest to me how I will install WIENncm using ifortran 18.0.0? If anyone
>> has installed it by changing the makefiles I am requesting you to please
>> help me regarding this issue. I will remain thankful to you.
>>
>>  Kind Regards,
>> *SAFIKUL ISLAM*
>> [Ph.D Research Scholar]
>> ---
>> Department of Physics.
>> Indian Institute of Technology,
>> Kharagpur.
>> West Bengal, India.
>> *Pin Code*:- 721302.
>> ---
>> *Contact*:- 9832979985
>>
>>
>
> --
> *SAFIKUL ISLAM*
> [Ph.D Research Scholar]
> ---
> Department of Physics.
> Indian Institute of Technology,
> Kharagpur.
> West Bengal, India.
> *Pin Code*:- 721302.
> ---
> *Contact*:- 9832979985
>


-- 
*SAFIKUL ISLAM*
[Ph.D Research Scholar]
---
Department of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
*Pin Code*:- 721302.

Re: [Wien] WIENncm installation error

[Peter Blaha]

Hi,
Please note: For wienncm and wienbse wie do NOT provide full support. 
This was clearly stated on the website.
In particular, these codes require some knowledge of Linux as the 
installation is not so automatic as in WIEN2k and in particular, there 
are no updates, so the user has to adapt the Makefile himself.


Anyway:
i) Do you have the MKL in your path (echo $MKLROOT) ? You may have to 
source some configuration script.


ii) You have to modify your Makefiles. In general, most of the options 
should be the same as for a WIEN2k compilation. Check your Makefiles in 
WIEN2k and adopt the libraries and options from there.


> *ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o
> displacement.o determinant.o euler.o inversa.o make_point_groups.o
> find_displacement.o lapack.o lapack2.o -L../SRC_lib
> -L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide
> -lpthread

Obviously, this Makefile is still for a 32 bit machine and a very old 
compiler.

You have to adopt it to your path (-L/opt/intel/mkl60/lib/32 )
change/remove some options   (-Vaxlib),
modify the names of some mkl-libraries to the present version (-lmkl_p4 
-lguide)


The proper info for your system can be found in your WIEN2k compilation.




Am 17.11.2023 um 15:49 schrieb Safikul Islam:

Dear Professor Peter Blaha,

You are right. The path of ifortran compiler was not adjusted properly 
in the bashrc  file. After giving the proper path of ifortran compiler I 
am getting the following errors during compilation of the WIENncm 
software. I have pasted the error of the compile.msg file of the 
SRC_displacement folder.

.
*Compile time errors (if any) were:
SRC_displacement/compile.msg:make: *** [displacement] Error 1
SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
SRC_dstart/compile.msg:make: *** [dstart] Error 1
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
SRC_lapw1/compile.msg:make: *** [complex] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
SRC_lapw2/compile.msg:make: *** [complex] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
SRC_lapwdm/compile.msg:make: *** [complex] Error 2
SRC_mixer/compile.msg:make: *** [mixer] Error 1
SRC_mixer_old/compile.msg:make: *** [mixer] Error 1
SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1*


*SRC_displacement/compile.msg error*
*ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o 
displacement.o determinant.o euler.o inversa.o make_point_groups.o 
find_displacement.o lapack.o lapack2.o -L../SRC_lib 
-L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide 
-lpthread
ifort: command line remark #10010: option '-Vaxlib' is deprecated and 
will be removed in a future release. See '-help deprecated'

ld: cannot find -lmkl_lapack
ld: cannot find -lmkl_p4
ld: cannot find -lguide
/usr/lib/../lib64/libpthread.a(libpthread.o): In function `sem_open':
(.text+0x77cd): warning: the use of `mktemp' is dangerous, better use 
`mkstemp'

make: *** [displacement] Error 1*
*..*
*
*
*
*
Sir, how should I proceed now? I kindly request you to please help me to 
sort out this problem.


Kind Regards,
Safikul Islam









On Fri, Nov 17, 2023 at 1:28 PM Safikul Islam 
mailto:safikul.physics1...@gmail.com>> 
wrote:


Dear Wien2k  users and developers,

   I am trying to install WIENncm  using ifortran compiler version
18.0.0. But I am getting many errors. The error has been attached
with this mail. I have looked into the previous messages
regarding the installation of WIENncm. It has been suggested that
WIENncm is compatible with ifortran compiler version 11.xxx. But
right now I am unable to change ifortran compiler version from
18.0.0 to ifortran 11.xxx. Could anyone suggest to me how I will
install WIENncm using ifortran 18.0.0? If anyone has installed it by
changing the makefiles I am requesting you to please help me
regarding this issue. I will remain thankful to you.

  Kind Regards,
*SAFIKUL ISLAM*
[Ph.D Research Scholar]
---
Department of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
_Pin Code_:- 721302.
---
_Contact_:- 9832979985



--
*SAFIKUL ISLAM*
[Ph.D Research Scholar]

Re: [Wien] WIENncm installation error

[Safikul Islam]

Dear Professor Peter Blaha,

You are right. The path of ifortran compiler was not adjusted properly in
the bashrc  file. After giving the proper path of ifortran compiler I am
getting the following errors during compilation of the WIENncm software. I
have pasted the error of the compile.msg file of the SRC_displacement
folder.
.














*Compile time errors (if any) were:SRC_displacement/compile.msg:make: ***
[displacement] Error 1SRC_dstart/compile.msg:ifort: error #10236: File not
found:  'cputim.o'SRC_dstart/compile.msg:make: *** [dstart] Error
1SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error
1SRC_lapw0/compile.msg:make: *** [seq] Error
2SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error
1SRC_lapw1/compile.msg:make: *** [complex] Error
2SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error
1SRC_lapw2/compile.msg:make: *** [complex] Error
2SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error
1SRC_lapwdm/compile.msg:make: *** [complex] Error
2SRC_mixer/compile.msg:make: *** [mixer] Error
1SRC_mixer_old/compile.msg:make: *** [mixer] Error
1SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1*


*SRC_displacement/compile.msg error*







*ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o
displacement.o determinant.o euler.o inversa.o make_point_groups.o
find_displacement.o lapack.o lapack2.o -L../SRC_lib
-L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide
-lpthreadifort: command line remark #10010: option '-Vaxlib' is deprecated
and will be removed in a future release. See '-help deprecated'ld: cannot
find -lmkl_lapackld: cannot find -lmkl_p4ld: cannot find
-lguide/usr/lib/../lib64/libpthread.a(libpthread.o): In function
`sem_open':(.text+0x77cd): warning: the use of `mktemp' is dangerous,
better use `mkstemp'make: *** [displacement] Error 1*
*..*


Sir, how should I proceed now? I kindly request you to please help me to
sort out this problem.

Kind Regards,
Safikul Islam









On Fri, Nov 17, 2023 at 1:28 PM Safikul Islam 
wrote:

> Dear Wien2k  users and developers,
>
>   I am trying to install WIENncm  using ifortran compiler version 18.0.0.
> But I am getting many errors. The error has been attached with this mail. I
> have looked into the previous messages regarding the installation of
> WIENncm. It has been suggested that WIENncm is compatible with ifortran
> compiler version 11.xxx. But right now I am unable to change
> ifortran compiler version from 18.0.0 to ifortran 11.xxx. Could anyone
> suggest to me how I will install WIENncm using ifortran 18.0.0? If anyone
> has installed it by changing the makefiles I am requesting you to please
> help me regarding this issue. I will remain thankful to you.
>
>  Kind Regards,
> *SAFIKUL ISLAM*
> [Ph.D Research Scholar]
> ---
> Department of Physics.
> Indian Institute of Technology,
> Kharagpur.
> West Bengal, India.
> *Pin Code*:- 721302.
> ---
> *Contact*:- 9832979985
>
>

-- 
*SAFIKUL ISLAM*
[Ph.D Research Scholar]
---
Department of Physics.
Indian Institute of Technology,
Kharagpur.
West Bengal, India.
*Pin Code*:- 721302.
---
*Contact*:- 9832979985
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Re: [Wien] WIENncm installation error

[Peter Blaha]

Betreff:  WIENncm installation error
Von: Safikul Islam 

  I am trying to install WIENncm  using ifortran compiler version 
18.0.0. But I am getting many errors. The error has been attached with 
this mail. I have looked into the previous messages regarding the 
installation of WIENncm. It has been suggested that WIENncm is 
compatible with ifortran compiler version 11.xxx. But right now I am 
unable to change ifortran compiler version from 18.0.0 to ifortran 
11.xxx. Could anyone suggest to me how I will install WIENncm using 
ifortran 18.0.0? If anyone has installed it by changing the makefiles I 
am requesting you to please help me regarding this issue. I will remain 
thankful to you.

--

It has nothing to do with a particular ifort version.

Your error says (for all programs):   make: Error 127

The  error 127   usually means   program not found.

Typewhich ifort

Do you have  ifort in your path ?

Please look into the detailed error info in   compile.msg (in some 
program). You get more info about the source of the problem.



--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] WIENncm Error in lapw0

[Doennig, David]

Dear Wien2k users,

I'm using the latest ncm version of Wien2k (Juli 2008). When running 
ferromagnetic PrNiO3 (in a 2x1x2 supercell, 80 atoms) the software 
manages to pass the 1st iteration without any errors, but with the 
following message in mixer:



 mixer -ncm  (15:45:02)  INFO: K-LIST in CLMSUM changed in MIXER
 INFO: K-LIST in CLMSUM changed in MIXER   10750  // line repeated 
several times



When running lapw0 in the 2nd iteration the program crashes giving the 
following error in lapw0:



 'EFG' - max order of QR-alghorithm exceeded


Has anyone else had this problem? I am using RKmax=5, GMAX=12, 
nkp=1(IBZ). I include the *.struct and *.inncm file below.


Best regards,
David


blebleble
P   LATTICE,NONEQUIV.ATOMS  80  nie mam poj�cia
MODE OF CALC=RELA unit=bohr
 20.091568 10.045784 29.162254 90.00 90.00 90.00
ATOM  -1: X=0. Y=0.5000 Z=0.
  MULT= 1  ISPLIT= 8
Ni1NPT=  781  R0=.5 RMT=   1.65000   Z:  28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.5000 Y=0.5000 Z=0.
  MULT= 1  ISPLIT= 8
Ni2NPT=  781  R0=.5 RMT=   1.65000   Z:  28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.2500 Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Ni3NPT=  781  R0=.5 RMT=   1.65000   Z:  28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.7500 Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Ni4NPT=  781  R0=.5 RMT=   1.65000   Z:  28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.1220 Y=0.8250 Z=0.02655000
  MULT= 1  ISPLIT= 8
O 5NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  -6: X=0.6220 Y=0.8250 Z=0.02655000
  MULT= 1  ISPLIT= 8
O 6NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  -7: X=0.1280 Y=0.3250 Z=0.02655000
  MULT= 1  ISPLIT= 8
O 7NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  -8: X=0.6280 Y=0.3250 Z=0.02655000
  MULT= 1  ISPLIT= 8
O 8NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM  -9: X=0.3720 Y=0.6750 Z=0.97345000
  MULT= 1  ISPLIT= 8
O 9NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM -10: X=0.8720 Y=0.6750 Z=0.97345000
  MULT= 1  ISPLIT= 8
O 10   NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM -11: X=0.3780 Y=0.1750 Z=0.97345000
  MULT= 1  ISPLIT= 8
O 11   NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM -12: X=0.8780 Y=0.1750 Z=0.97345000
  MULT= 1  ISPLIT= 8
O 12   NPT=  781  R0=.00010 RMT=   1.5   Z:   8.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM -13: X=0.2513 Y=0.5000 Z=0.1250
  MULT= 1  ISPLIT= 8
Pr13   NPT=  781  R0=.1 RMT=   2.3   Z:  59.0
LOCAL ROT MATRIX:0.000 0.000 1.000
 0.000 1.000 0.000
-1.000 0.000 0.000
ATOM -14: X=0.7513 Y=0.5000 Z=0.1250
  MULT= 1  ISPLIT= 8
Pr14   NPT=  781  R0=.1 RMT=   2.3   Z:  59.0
LOCAL ROT MATRIX:

[Wien] Wienncm

[Lyudmila Dobysheva]

On 18.05.2012 18:52, Hena Das wrote:
 The current format of .machines file I am using is the following :
 4:compute-3-2
 4:compute-3-2
Peter Blaha wrote:
 is not supported since it applies to a mpi-parallelization, but you can only 
 do k-parallelization.

I use to take a .machines file similar to (only ciphers are different 
for different cases):
#
granularity:1
1:localhost:1
1:localhost:1
1:localhost:1

If it is still a problem,
1) try to start in a fresh directory and carefully collect all symptoms 
in one letter, it is now difficult to remember all of them. And send as 
much information as possible.

2) If I am remember correctly, program stops somewhere in lapw1para. I 
would take the script and modify it with many echo something in order 
to understand where exactly the problem is.

3) one of possible reasons is that WIENNCM and WIEN2k in your computer 
have been compiled at different time, and fortran or .bashrc may be 
changed in between. So, shared libraries may conflict and 2k works while 
NCM doesn't.

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
  lyuka17 at mail.ru
Skype:  lyuka17, lyuka18
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] Wienncm

[Hena Das]

Dear Prof. Peter Blaha,

The current format of .machines file I am using is the following :
4:compute-3-2
4:compute-3-2
What is the correct format that I should use?

Regards,
Hena

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Friday, May 18, 2012 3:23 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Wienncm

I already told you, you need to change your .machines file. The syntax:
1:host:4
is not supported since it applies to a mpi-parallelization, but you can only do 
k-parallelization.

Am 17.05.2012 19:22, schrieb Hena Das:
 Hi Lyudmila Dobysheva,

 lapw1 has created some of the files, such as .processes, .machine1, 
 .machine2, lapw*.def, lapw1.error, script. However .machine1 and .machine2 
 files are empty, which is supposed to be not the case. I have not received 
 any messages in /var/mail/my_account regarding the Wienncm job.

 Waiting for your next suggestion.

 Thank you,
 Hena




 
 From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
 zeus.theochem.tuwien.ac.at] on behalf of Hi  [lyuka17 at mail.ru]
 Sent: Wednesday, May 16, 2012 11:11 AM
 To: A Mailing list for WIEN2k users
 Subject: Re: [Wien] Wienncm

 On 11.05.2012 22:12, Hena Das wrote:
 (2) In lapw1.error:
 ** Error in Parallel LAPW1
 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
 On 14.05.2012 20:19, Hena Das wrote:
 I tried to do without -p option, i.e serial run, it works perfect.
 I think the problem is in parallel run
 On 15.05.2012 19:58, Hena Das wrote:
 2. Look in output1 and all other files that should be written by lapw1
 of ncm.
 The program completed law0 and made the corresponding output files.
 However, output1 files had not been created, it might indicates lapw1
 crashed at the beginning.

 As far as I understood lapw1 does not create any file, lapw1.error also,
 is it correct?
 Try to find the diagnostic, for example in my computer, a program sends
 a copy of diagnostic to the file /var/mail/my_account.
 Look in your system the file /var/mail/your_account
 maybe there is a letter from computer.

 I suspect that somewhere is a diagnostic like error while loading
 shared libraries

 Best wishes
 Lyudmila Dobysheva
 --
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --
 Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
 E-mail: lyu at otf.pti.udm.ru
lyuka17 at mail.ru
 Skype:  lyuka17, lyuka18
 http://fti.udm.ru/content/view/25/103/lang,english/
 --
 ___
 Wien mailing list
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 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

--

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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[Wien] Wienncm

[Hena Das]

Hi Lyudmila Dobysheva,

lapw1 has created some of the files, such as .processes, .machine1, .machine2, 
lapw*.def, lapw1.error, script. However .machine1 and .machine2 files are 
empty, which is supposed to be not the case. I have not received any messages 
in /var/mail/my_account regarding the Wienncm job. 

Waiting for your next suggestion.

Thank you,
Hena





From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] on behalf of Hi  [lyuk...@mail.ru]
Sent: Wednesday, May 16, 2012 11:11 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Wienncm

   On 11.05.2012 22:12, Hena Das wrote:
   (2) In lapw1.error:
   ** Error in Parallel LAPW1
   ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
 On 14.05.2012 20:19, Hena Das wrote:
   I tried to do without -p option, i.e serial run, it works perfect.
   I think the problem is in parallel run
On 15.05.2012 19:58, Hena Das wrote:
 2. Look in output1 and all other files that should be written by lapw1
 of ncm.
 The program completed law0 and made the corresponding output files.
 However, output1 files had not been created, it might indicates lapw1
 crashed at the beginning.

As far as I understood lapw1 does not create any file, lapw1.error also,
is it correct?
Try to find the diagnostic, for example in my computer, a program sends
a copy of diagnostic to the file /var/mail/my_account.
Look in your system the file /var/mail/your_account
maybe there is a letter from computer.

I suspect that somewhere is a diagnostic like error while loading
shared libraries

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
  lyuka17 at mail.ru
Skype:  lyuka17, lyuka18
http://fti.udm.ru/content/view/25/103/lang,english/
--
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[Wien] Wienncm

[Lyudmila Dobysheva]

   On 11.05.2012 22:12, Hena Das wrote:
   (2) In lapw1.error:
   ** Error in Parallel LAPW1
   ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
 On 14.05.2012 20:19, Hena Das wrote:
   I tried to do without -p option, i.e serial run, it works perfect.
   I think the problem is in parallel run
On 15.05.2012 19:58, Hena Das wrote:
 2. Look in output1 and all other files that should be written by lapw1
 of ncm.
 The program completed law0 and made the corresponding output files.
 However, output1 files had not been created, it might indicates lapw1
 crashed at the beginning.

As far as I understood lapw1 does not create any file, lapw1.error also, 
is it correct?
Try to find the diagnostic, for example in my computer, a program sends 
a copy of diagnostic to the file /var/mail/my_account.
Look in your system the file /var/mail/your_account
maybe there is a letter from computer.

I suspect that somewhere is a diagnostic like error while loading 
shared libraries

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
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[Wien] Wienncm

[Hena Das]

Dear Lyudmila Dobysheva,

I followed your suggestions, the results of which are listed below.

1. Can you make a parallel calculation with common WIEN2k?
Yes I can. Wien2k is running in parallel mode. I have done a scf calculation 
with Wien2k in parallel mode for the compound that I am using to test Wienncm 
executables, it executed properly.
2. Look in output1 and all other files that should be written by lapw1
of ncm.
I see that the calculation lasted 8 seconds
** LAPW1 crashed!
3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w
What the program made for this time? At what stage did it stop?

The program completed law0 and made the corresponding output files. However, 
output1 files had not been created, it might indicates lapw1 crashed at the 
beginning.

3. Repeat the calculation in terminal mode, are there some additional
information?
Repeat in terminal something like: x lapw1 -ncm -p

I tried with $PATH/xncm lapw1 -ncm -p, $PATH = is the complete path of the 
Wienncm executables. The comments written on the terminal are:
starting parallel lapw1 at Tue May 15 11:34:36 EDT 2012
-  starting parallel LAPW1 jobs at Tue May 15 11:34:36 EDT 2012
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
[1] 6148
[1]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] )  .time1_$loop
[1] 6204
[1]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] )  .time1_$loop
**  LAPW1 crashed!
cat: No match.
0.915u 0.436s 0:04.37 30.6%0+0k 0+0io 0pf+0w

It distributed the k-points into to two parts and then stopped.

4. make
set aaa.file
and check pathes in the aaa.file, do they really show the way to ncm
package? (variable PATH)

Yes it shows.

Looking forward to receive your suggestions.

Regards,
Hena


From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] on behalf of Lyudmila Dobysheva [lyuk...@mail.ru]
Sent: Tuesday, May 15, 2012 4:05 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Wienncm

 On 11.05.2012 22:12, Hena Das wrote:
 (2) In lapw1.error:
 ** Error in Parallel LAPW1
 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
On 14.05.2012 20:19, Hena Das wrote:
 I tried to do without -p option, i.e serial run, it works perfect.
 I think the problem is in parallel run

Dear Hena Das,

1. Can you make a parallel calculation with common WIEN2k?
2. Look in output1 and all other files that should be written by lapw1
of ncm.
I see that the calculation lasted 8 seconds
** LAPW1 crashed!
3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w
What the program made for this time? At what stage did it stop?
3. Repeat the calculation in terminal mode, are there some additional
information?
Repeat in terminal something like: x lapw1 -ncm -p
4. make
set aaa.file
and check pathes in the aaa.file, do they really show the way to ncm
package? (variable PATH)

Now it is still too small information!
There should be 5 jobs constructed due to your dayfile, were they really
constructed and put to calculation?
More information!

Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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E-mail: lyu at otf.pti.udm.ru
lyuka17 at mail.ru
Skype: lyuka17, lyuka18
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[Wien] Wienncm

[Lyudmila Dobysheva]

On 11.05.2012 22:12, Hena Das wrote:
 (2) In lapw1.error:
 ** Error in Parallel LAPW1
 ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
 ** check ERROR FILES!

Dear Hena Das,

Try and repeat the calculation without -p option, that is without 
parallel calculation, then the diagnostics in the lapw1.error should be 
more clear. Now it is too small information, IMHO.
Look also in output1 and all other files that should be written by lapw1.

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
  lyuka17 at mail.ru
Skype:  lyuka17, lyuka18
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] Wienncm

[Hena Das]

Dear All,

I have compiled the code Wienncm in my machine with the following options:
SYSTEM:  generic
COMPILER : ifort
COMPILERC : cc
parallel_options : setenv USE_REMOTE 0
  setenv MPI_REMOTE 0
  setenv WIEN_GRANULARITY 1
Compiler options, BLAS and LAPACK :O   Compiler options:  -FR -mp1 -w -prec_div 
-pc80 -pad -ip -DINTEL_VML -traceback
  L   Linker 
Flags:$(FOPT) -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -pthread
  P   
Preprocessor flags   '-DParallel'
  R   R_LIB 
(LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core 
-openmp -lpthread -lguide

There was no compilation error detected. I used same options to compile Wien2k 
as well (which is running properly). In order to check the executables I am 
doing a scf calculation for one of the system given in the example (febcc). I 
used the .struct and .inncm files as given in the example directory. I used the 
command runncm -cc 0.0001 -p. lapw0 executes properly,  however lapw1 gives the 
error:
(1) in febcc.dayfile:
   lapw1  -ncm -p  (11:51:51) starting parallel lapw1 at Fri May 11 
 11:51:51 EDT 2012
-  starting parallel LAPW1 jobs at Fri May 11 11:51:51 EDT 2012
running LAPW1 in parallel mode (using .machines)
5 number_of_parallel_jobs
**  LAPW1 crashed!
3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w

   stop error
(2) In lapw1.error:
  **  Error in Parallel LAPW1
  **  LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
  **  check ERROR FILES!

I tried to the same calculation for other systems too, but received the same 
error.
Please help me to resolve this issue.

Thank you,
Hena Das
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[Wien] WIENNCM + spin-orbit

[Lyudmila Dobysheva]

Dear WIEN developers and users,

How does this combination - noncollinear magnetism and spin-orbit 
interaction - is realized in WIENNCM?
I mean the direction of magnetization in the file inso.
What was it in the paper Phys Rev B 69, 140408?R? (2004?)
Magnetic structure and electric-field gradients of uranium dioxide: An 
ab initio study
R. Laskowski, G. K. H. Madsen, P. Blaha, and K. Schwarz
There are several atoms with different directions of the magnetic 
moments, and zero total magnetization.

How should the inso file be constructed for the case of spin spiral?

Best regards,
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
  lyuka17 at mail.ru
Skype:  lyuka17, lyuka18
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] WIENNCM + spin-orbit

[Peter Blaha]

In the NCM-version there is NO case.inso.
lapw1 and lapwso are combined and it is possible to define directions for 
each atom separately.

When you do spin-spirals, you cannot include spin-orbit interactions, because 
this would break
the generalized Bloch-condition.

So either: NCM including SO in a well defined unit cell, or spin-spirals 
(with arbitrary q) but no SO.

Am 21.03.2012 09:29, schrieb Lyudmila Dobysheva:
 Dear WIEN developers and users,
 How does this combination - noncollinear magnetism and spin-orbit interaction 
 - is realized in WIENNCM?I mean the direction of magnetization in the file 
 inso.What was it in the
 paper Phys Rev B 69, 140408?R? (2004?)Magnetic structure and electric-field 
 gradients of uranium dioxide: An ab initio studyR. Laskowski, G. K. H. 
 Madsen, P. Blaha, and K.
 SchwarzThere are several atoms with different directions of the magnetic 
 moments, and zero total magnetization.
 How should the inso file be constructed for the case of spin spiral?
 Best regards, Lyudmila 
 Dobysheva--Phys.-Techn.
  Institute of Ural Br. of Russian Ac. of Sci.426001 Izhevsk,
 ul.Kirova 
 132RUSSIA--Tel.:7(3412)
  442118 (home), 218988(office), 250614(Fax)E-mail: lyu at otf.pti.udm.ru
 lyuka17 at mail.ruSkype: lyuka17,
 lyuka18http://fti.udm.ru/content/view/25/103/lang,english/--___Wien
 mailing listWien at 
 zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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[Wien] WIENNCM + spin-orbit

[Robert Laskowski]

Hi,
the direction specified in inso is ignored, the z axis of the spin frame is 
set parallel to the direction specified in inncm.

regards

Robert

 
On Wednesday 21 March 2012 09:29:39 Lyudmila Dobysheva wrote:
 Dear WIEN developers and users,
 
 How does this combination - noncollinear magnetism and spin-orbit
 interaction - is realized in WIENNCM?
 I mean the direction of magnetization in the file inso.
 What was it in the paper Phys Rev B 69, 140408?R? (2004?)
 Magnetic structure and electric-field gradients of uranium dioxide: An
 ab initio study
 R. Laskowski, G. K. H. Madsen, P. Blaha, and K. Schwarz
 There are several atoms with different directions of the magnetic
 moments, and zero total magnetization.
 
 How should the inso file be constructed for the case of spin spiral?
 
 Best regards,
Lyudmila Dobysheva
 --
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --
 Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
 E-mail: lyu at otf.pti.udm.ru
   lyuka17 at mail.ru
 Skype:  lyuka17, lyuka18
 http://fti.udm.ru/content/view/25/103/lang,english/
 --
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-- 
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Vienna University of Technology, Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 165303   Fax  +43 1 58801 15698

[Wien] WIENNCM + spin-orbit

[Lyudmila Dobysheva]

21.03.2012 13:26, Peter Blaha wrote:
 In the NCM-version there is NO case.inso.
 lapw1 and lapwso are combined and it is possible to define directions
 for each atom separately.
 When you do spin-spirals, you cannot include spin-orbit interactions,
 because this would break the generalized Bloch-condition.

Thank you, Peter and Robert! I see now: the program knows directions of 
atomic moments, so no necessity for us to indicate it.

Best regards,
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
  lyuka17 at mail.ru
Skype:  lyuka17, lyuka18
http://fti.udm.ru/content/view/25/103/lang,english/
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