Re: [Wien] Stop and restart

[eagle ying]

Dear prof. Marks:
  Thanks for your hint. If one want to run scf after a previous scf
cycle no matter finished or not, there is three options provided in w2web:
save previous calculation and then start a new one; remove the files
case.broyd and discard the results obtained before, -NI  flag means not
remove the broyd file and continue with the previous calculations, which I
usually use during MBJ calculations; run anyway (only if you want to
continue with the current scf cycle) also means continue the current
iteration? I choose this option but the scf discard the previous iterations
and start a totally new one. Additionally, the -5 and -2.scf also
disappeared. All I have done is deleting the corresponding line of -5 and
-2 volume change in optimize.job.
After choosing the third option, I should not make any change?

2014-4-20 上午2:29于 "Laurence Marks" 写道：
>
> If you know how to edit the optimize.job script, just use the -NI option
for your run???
>
> On Apr 19, 2014 1:16 PM, "leith...@gmail.com"  wrote:
>>
>> Dear users:
>> I am doing an optimization with -5 -2 0 2 5 volume change. Now I
have finished -5 -2 calculation and the 0 calculation have run 5 cycles,
but the electric power will be cut in a few hours so I have to stop it by
.stop. My question is can we continue with the scf from where it stoped(the
fifth iteration of 0 volume change calculation)  later or do we have to
remove the files case.broyd and rerun the optimization of 0 2 5 volume
change from beginning again.
>>
>>
>
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Re: [Wien] wrong with rkmax

[eagle ying]

Thanks a lot for your kind help,Gavin. You mean you can not vist the WIEN2K
website either? And you can not also link to the mailing list (
Wien@zeus.theochem.tuwien.ac.at )yesterday? And now it turns back to be
normal? About a mail to prof. Blaha , I received two mail delivery
subsystems on 4.17 and 4.18, respectively. Untill now, I am not concerned
if you have seen the mail.
2014-4-20 上午2:53于 "Gavin Abo" 写道：

> Bringing the discussion back to the mailing list.
>
> The Wien2k website does seem to be down at the moment.
>
> Thanks for the additional information:
>
> For RKM = 9.0 session, error happened in lapw1 in the first cycle
> :RKM  : MATRIX SIZE 160LOs: 13 RKM=8.41
> Fortran compiler l_cprof_p_11.1.073_ia32
>
> > We are using a 32 bit Linux cause it is a relatively old computer. I
> tried another computer system with 64 bit Linux, then there is no problem
> comes out. So the system problems may be the source of the error.
>
> Glad to hear that it works on a 64 bit system.
>
> > We are still use the Wien2k 12.1 version. Because it takes a lot time to
> install the package last time, so we are hesitated to make the installation
> again.
>
> Settings to compile 12.1 should work to compile 13.1 on the same computer.
>
> I still recommend that you use 13.1, because developers fixed problems
> that 12.1 had in the fft routines (SRC_lapw0/fft_modules.F), which routines
> are a very important part of the SCF calculations.
>
> On 4/16/2014 11:15 PM, Peter Blaha wrote:
>
>> We need more details, nobody can help with such an error message.
>>
>> Where does it happen:  lapw2 ?? or which program ...
>>
>> First iteration, or after a couple of scf cycles ..??
>>
>> Any info on how far the failing program came (how long did it run ?
>> case.dayfile); is there anything in the outputXX file ? ...
>>
>> What is your struct file ?? "A single Ti atom" could mean a big
>> calculation if
>> you are using a too large supercell and small RMTs
>>
>>
>> Am 17.04.2014 03:19, schrieb eagle ying:
>>
>>> Dear oleg:
>>>  Thanks for your response. The memory usage is neglectable cause the
>>> calculation is only about one atom and my memory is 3G. As I do the command
>>> line:ulimit -s
>>> unlimited as you suggested, the stack size is unlimited as ulimit -a
>>> suggested. But the same error still occurs.
>>>
>>> 2014-4-16 下午8:08于 "Oleg Rubel" >> oru...@lakeheadu.ca>>写道：
>>>
>>> The problem could be related to the stacksize. Consider setting it
>>> to unlimited. The command line looks different under different
>>> environments. Here is one possibility:
>>>
>>> $ ulimit -s
>>> $ ulimit -s unlimited
>>>
>>> You can also check the memory usage during the run via
>>>
>>> $ top
>>>
>>>
>>> Oleg
>>>
>>>
>>> On Wed, Apr 16, 2014 at 3:57 AM, leith...@gmail.com >> leith...@gmail.com> mailto:leith...@gmail.com>>
>>> wrote:
>>>
>>> Dear users:
>>>  When I  am  trying to do a test of total energy and EFG as
>>> a function of RmtKmax for a single Ti  atom, errors happened after seting
>>> rkmax as 9.0 and any value
>>> bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured;
>>> stack trace terminated abnormally.
>>> Any help will be appreciated. Thanks in advance.
>>>
>>
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Re: [Wien] Possible ifort bugs

[Laurence Marks]

Also, -ipo1 can lead to reduced accuray

On Wed, Apr 16, 2014 at 5:21 PM, Laurence Marks
 wrote:
> The latest version (14.0.2 20140120) seems to have sometimes a bug
> associated with -fpe3 (which is the default), which can be cured by
> using -fpe0 (other flags might also work). I've now seen this is two
> pieces of code. I suspect over-optimization.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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Re: [Wien] wrong with rkmax

[Gavin Abo]

Bringing the discussion back to the mailing list.

The Wien2k website does seem to be down at the moment.

Thanks for the additional information:

For RKM = 9.0 session, error happened in lapw1 in the first cycle
:RKM  : MATRIX SIZE 160LOs: 13 RKM=8.41
Fortran compiler l_cprof_p_11.1.073_ia32

> We are using a 32 bit Linux cause it is a relatively old computer. I 
tried another computer system with 64 bit Linux, then there is no 
problem comes out. So the system problems may be the source of the error.


Glad to hear that it works on a 64 bit system.

> We are still use the Wien2k 12.1 version. Because it takes a lot time 
to install the package last time, so we are hesitated to make the 
installation again.


Settings to compile 12.1 should work to compile 13.1 on the same computer.

I still recommend that you use 13.1, because developers fixed problems 
that 12.1 had in the fft routines (SRC_lapw0/fft_modules.F), which 
routines are a very important part of the SCF calculations.


On 4/16/2014 11:15 PM, Peter Blaha wrote:

We need more details, nobody can help with such an error message.

Where does it happen:  lapw2 ?? or which program ...

First iteration, or after a couple of scf cycles ..??

Any info on how far the failing program came (how long did it run ?
case.dayfile); is there anything in the outputXX file ? ...

What is your struct file ?? "A single Ti atom" could mean a big 
calculation if

you are using a too large supercell and small RMTs


Am 17.04.2014 03:19, schrieb eagle ying:

Dear oleg:
 Thanks for your response. The memory usage is neglectable cause 
the calculation is only about one atom and my memory is 3G. As I do 
the command line:ulimit -s
unlimited as you suggested, the stack size is unlimited as ulimit -a 
suggested. But the same error still occurs.


2014-4-16 下午8:08于 "Oleg Rubel" >写道：


The problem could be related to the stacksize. Consider setting 
it to unlimited. The command line looks different under different 
environments. Here is one possibility:


$ ulimit -s
$ ulimit -s unlimited

You can also check the memory usage during the run via

$ top


Oleg


On Wed, Apr 16, 2014 at 3:57 AM, leith...@gmail.com 
 > wrote:


Dear users:
 When I  am  trying to do a test of total energy and EFG 
as a function of RmtKmax for a single Ti  atom, errors happened after 
seting rkmax as 9.0 and any value
bigger: forrtl:severe(174):SIGSEGV,segmentation fault 
occured; stack trace terminated abnormally.

Any help will be appreciated. Thanks in advance.


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Re: [Wien] wrong with rkmax

[eagle ying]

Dear prof. Blaha:
 sorry for not submitting detailed error information at first.
There is no Lapw2 cause the error happened in the Lapw1 in the
fisrt cycle and the iteration stops error. It runs only about 2 seconds.
The space group are 191 P6/mmm, the lattice parameters are a=2.95, c=4.69
angstrom, with one Ti atom with position(0 0 0). The RMT=2.5. The
separation energy is set as -6.0, the linearization energy use the values
generated automatically. The k mesh is 1000 with 76 k points in IBZ. The
struct files is listed below.​
 
DTi140416.in1_st
​​
 
DTi140416.in2_st
​​
 
DTi140416.outputst
​​
 
DTi140416.struct
​




2014-04-17 13:15 GMT+08:00 Peter Blaha :

> We need more details, nobody can help with such an error message.
>
> Where does it happen:  lapw2 ?? or which program ...
>
> First iteration, or after a couple of scf cycles ..??
>
> Any info on how far the failing program came (how long did it run ?
> case.dayfile); is there anything in the outputXX file ? ...
>
> What is your struct file ?? "A single Ti atom" could mean a big
> calculation if
> you are using a too large supercell and small RMTs
>
>
> Am 17.04.2014 03:19, schrieb eagle ying:
>
>> Dear oleg:
>>  Thanks for your response. The memory usage is neglectable cause the
>> calculation is only about one atom and my memory is 3G. As I do the command
>> line:ulimit -s
>> unlimited as you suggested, the stack size is unlimited as ulimit -a
>> suggested. But the same error still occurs.
>>
>> 2014-4-16 下午8:08于 "Oleg Rubel" > oru...@lakeheadu.ca>>写道：
>>
>>
>> The problem could be related to the stacksize. Consider setting it to
>> unlimited. The command line looks different under different environments.
>> Here is one possibility:
>>
>> $ ulimit -s
>> $ ulimit -s unlimited
>>
>> You can also check the memory usage during the run via
>>
>> $ top
>>
>>
>> Oleg
>>
>>
>> On Wed, Apr 16, 2014 at 3:57 AM, leith...@gmail.com > leith...@gmail.com> mailto:leith...@gmail.com>>
>> wrote:
>>
>> Dear users:
>>  When I  am  trying to do a test of total energy and EFG as a
>> function of RmtKmax for a single Ti  atom, errors happened after seting
>> rkmax as 9.0 and any value
>> bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured;
>> stack trace terminated abnormally.
>> Any help will be appreciated. Thanks in advance.
>>
>>
>>
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>>
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>> wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
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>>
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>>
>>
>>
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>>
>>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pbl...@theochem.tuwien.ac.at
> -
>
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Re: [Wien] Stop and restart

[Laurence Marks]

If you know how to edit the optimize.job script, just use the -NI option
for your run???
On Apr 19, 2014 1:16 PM, "leith...@gmail.com"  wrote:

>  Dear users:
> I am doing an optimization with -5 -2 0 2 5 volume change. Now I have
> finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the
> electric power will be cut in a few hours so I have to stop it by .stop. My
> question is can we continue with the scf from where it stoped(the fifth
> iteration of 0 volume change calculation)  later or do we have to remove
> the files case.broyd and rerun the optimization of 0 2 5 volume change from
> beginning again.
>
>
>
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[Wien] Stop and restart

[leith...@gmail.com]

Dear users:
 I am doing an optimization with -5 -2 0 2 5 volume change. Now I have 
finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the 
electric power will be cut in a few hours so I have to stop it by .stop. My 
question is can we continue with the scf from where it stoped(the fifth 
iteration of 0 volume change calculation)  later or do we have to remove the 
files case.broyd and rerun the optimization of 0 2 5 volume change from 
beginning again.



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Re: [Wien] (no subject)

[Laurence Marks]

The message is so vague that it is unlikely that anyone can or will
help you. Recently there seems to be many similarly vague questions on
the listserver, and asking such questions won't get you anywhere.

As a professional scientist, it is your job to do some work first to
better understand what you want to ask, what has already been done and
similar. For instance, if you want to know about "TEM and Wien2k" then
just put this into google! https://www.google.com/search?q=wien2k+tem
. Then read and think.

An informed, much more specific question when you already know
something is much more likely to yield useful results.


On Sat, Apr 19, 2014 at 4:45 AM, kalsoom Khan  wrote:
> Dear All
> Please some one help me in providing the information or research paper, for
> comparing the results of SEM and TEM with the work done on Wien2k. So please
> some one tell me can we do this comparison? if yes then please send me some
> informations.
> with best regards
> KKHAN



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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[Wien] (no subject)

[kalsoom Khan]

Dear All
Please some one help me in providing the information or research paper, for 
comparing the results of SEM and TEM with the work done on Wien2k. So please 
some one tell me can we do this comparison? if yes then please send me some 
informations.
with best regards
KKHAN___
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[Wien] GaP NMR chemical shift question

[Jing-Han Chen]

Dear WIEN2k users

  We tried to use NMR package to verify GaP chemical shift. It has
been known to be a semiconductor and is fcc with one Ga at (0,0,0)and
one P at (1/4,1/4,1/4). We tried to use default and metal option to
obtain Sigma-ISO and it gave us a surprising difference as the
following(11 k points)

==> default option <==

:NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   1353.09
  Sigma_xx =   1353.09   Sigma_yy =   1353.09   Sigma_zz =   1353.09
:NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

:NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =377.85
  Sigma_xx =377.85   Sigma_yy =377.85   Sigma_zz =377.85
:NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

==> metal option <==

:NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   2704.12
  Sigma_xx =   2704.12   Sigma_yy =   2704.12   Sigma_zz =   2704.12
:NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

:NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =   1082.72
  Sigma_xx =   1082.72   Sigma_yy =   1082.72   Sigma_zz =   1082.72
:NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

  The difference is more than 1000ppm for Ga atom. We do this test
since we want to understand how metal option works and the proper
usage/parameters.

  Any suggestion and comment are appreciated.

-- 
Jing-Han Chen
Graduate Student
Department of Physics
Texas A&M University
4242 TAMU
College Station TX  77843-4242
jhc...@tamu.edu  / http://people.physics.tamu.edu/jhchen/
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