Re: [Wien] Converging full hybrid calculation

2022-01-17 Thread shamik chakrabarti 
Dear Prof. Tran,

  I have started the simulation by following your advice.

with regards,

On Tue, 18 Jan 2022 at 02:06, Tran, Fabien  wrote:

> Actually, it is better to start the calculation with alpha=0.05 just after
> a PBE calculation:
> 1) PBE calculation
> 2) save_lapw PBE
> 3) init_hf_lapw (choose alpha=0.05 in case.inhf)
> 4) run_lapw -hf ...
>
> 
> From: Wien  on behalf of shamik
> chakrabarti 
> Sent: Monday, January 17, 2022 12:36 PM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Converging full hybrid calculation
>
> Dear All,
>For converging full hybrid calculation I have done the
> following;
>
> (1) Initially the simulation was running with alpha=0.25. As this
> parameter is not leading to the convergence, I have stopped it.
> (2) I have executed clean_lapw to remove case.vectorhf from earlier
> calculation
> (3) Set alpha=0.05 & started the simulation
>
> Although I have reached the energy convergence criteria 0.0001, the charge
> convergence is oscillating around 0.01. Should I decrease alpha, even more,
> to get the charge convergence & eventually get back to alpha=0.25 at the
> end after getting the required convergence?
>
> with regards,
> [https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Converging full hybrid calculation

2022-01-17 Thread Tran, Fabien 
Actually, it is better to start the calculation with alpha=0.05 just after a 
PBE calculation:
1) PBE calculation
2) save_lapw PBE
3) init_hf_lapw (choose alpha=0.05 in case.inhf)
4) run_lapw -hf ...


From: Wien  on behalf of shamik 
chakrabarti 
Sent: Monday, January 17, 2022 12:36 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Converging full hybrid calculation

Dear All,
   For converging full hybrid calculation I have done the following;

(1) Initially the simulation was running with alpha=0.25. As this parameter is 
not leading to the convergence, I have stopped it.
(2) I have executed clean_lapw to remove case.vectorhf from earlier calculation
(3) Set alpha=0.05 & started the simulation

Although I have reached the energy convergence criteria 0.0001, the charge 
convergence is oscillating around 0.01. Should I decrease alpha, even more, to 
get the charge convergence & eventually get back to alpha=0.25 at the end after 
getting the required convergence?

with regards,
[https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Problem with fold2Bloch in real calculations

2022-01-17 Thread Véronique BROUET 

Dear Oleg,

Thank you again, it's working perfectly now, also with spin-orbit.

The result from -r mode are exactly as those in complex mode I've done 
previously for the same structure. I will send you separately a plot for 
unfolding FeSe.


Veronique


Le 14/01/2022 à 05:22, Rubel, Oleg a écrit :

Dear Veronique,

I fixed the 'allocatable array is already allocated' error. The updated version 
should be on the GitHub:
https://github.com/rubel75/fold2Bloch-Wien2k

I wonder if you can make a plot for FeSe (primitive vs unfolded) similar to 
what we just did for WS2 to make sure that f2b produces a reasonable result. It 
would be useful particularly in the [-r] mode since this option is not well 
tested.

Thank you in advance!

Best regards
Oleg


From: Wien  on behalf of Véronique BROUET 

Sent: Thursday, January 13, 2022 05:59
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem with fold2Bloch in real calculations

Dear Oleg,

Thanks a lot, it's working perfectly now in -r mode.

However, I still have a problem with spin-orbit calculations, namely the message 
"allocatable array is already allocated" when processing the second k point of 
the klist. Maybe I'm not using the right input ? As I'm not running a spin-polarized 
case, I only have a *.vectorso and *.vectorsodn files (they have same size). I have the 
*.normsoup and *.normsodn files.
So I have tried :

fold2Bloch -so case.vectorso case.vectorsodn case.normsoup case.normsodn 2:2:1

on FeSe case for example (the SO calculation itself is ok) and got the error 
message. I had same problem with other cases.
Do you see what's wrong ?

As for FeSe structure it is indeed sqrt(2)*sqrt(2) unit cell with 2 atoms (it 
is similar for other cases I mentioned as Sr2IrO4 and SrIrO3). It still works 
fine if I unfold in the larger unit cell and keep the part relevant for 1Fe 
unit cell.

Veronique

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--

Véronique Brouet
Laboratoire de physique des Solides
Université Paris-Sud, Bât 510
91405 Orsay (France)
Tel : (+33) (0)1 69 15 53 34
Fax : (+33) (0)1 69 15 60 86

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Re: [Wien] compile error after applying patches_w2k_ver21.1

2022-01-17 Thread Gavin Abo 
If you go to [1], find for example "Documentation for the 5.1 release 
(PDF); optimization flags", click on optimization flags, then click on 
"3.10 Options That Control Optimization".  Then, it should take you to [2].


Under -O2, there is "Please note the warning under -fgcse about invoking 
-O2 on programs that use computed gotos."  However, I did not go check 
the -fgcse note that it refers to.


[1] https://gcc.gnu.org/wiki/GFortran
[2] 
https://gcc.gnu.org/onlinedocs/gcc-5.1.0/gcc/Optimize-Options.html#Optimize-Options

On 1/17/2022 6:02 AM, Laurence Marks wrote:
I think you have -"Zero"2 whereas you should have -"Ow"2 (letter 
before P).


---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 
"Research is to see what everybody else has seen, and to think what 
nobody else has thought" Albert Szent-Györgyi


On Mon, Jan 17, 2022, 4:03 AM Ashwani Kumar  wrote:

Hi,
  Program "lapw2 -qtl" crashed during DOS calculation for 2x2x2
supercell of ABO3. Searched W2K mailing list for the solution.
Found patches for lapw2 program and others. Patch for aim, nn
applied and programe re-compiled without any error.  Patch for
lapw2 applied but program does not compile successfully.
**error compile.msg lapw2*
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line
option ‘-02’
SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line
option ‘-02’
SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
**
Wien2k version 21.1 was installed without any compilation error
during May-2021. Since then everything worked fine until this
recent error. And now several programs shows compile time errors
(file attached for refer.) after applying patches. What should i
need to do to get rid of the compile time error.

Thanks,
A. Kumar
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Re: [Wien] compile error after applying patches_w2k_ver21.1

2022-01-17 Thread Laurence Marks 
I think you have -"Zero"2 whereas you should have -"Ow"2 (letter before P).

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Jan 17, 2022, 4:03 AM Ashwani Kumar  wrote:

> Hi,
>   Program "lapw2 -qtl" crashed during DOS calculation for 2x2x2 supercell
> of ABO3. Searched W2K mailing list for the solution. Found patches for
> lapw2 program and others. Patch for aim, nn applied and programe
> re-compiled without any error.  Patch for lapw2 applied but program does
> not compile successfully.
> **error compile.msg lapw2*
> SRC_lapw2/compile.msg:gfortran: error: unrecognized command line option
> ‘-02’
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
> SRC_lapw2/compile.msg:gfortran: error: unrecognized command line option
> ‘-02’
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
> **
> Wien2k version 21.1 was installed without any compilation error during
> May-2021. Since then everything worked fine until this recent error. And
> now several programs shows compile time errors (file attached for refer.)
> after applying patches. What should i need to do to get rid of the compile
> time error.
>
> Thanks,
> A. Kumar
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Re: [Wien] compile error after applying patches_w2k_ver21.1

2022-01-17 Thread Gavin Abo 
Most likely to solve that, you would have to look in the compile.msg 
files as the program is showing.


If there was an issue with patching the files, then you would have to go 
back to the WIEN2k tar package to extract the original file and then it 
could be patched again.


The error messages though looks like they are coming for the parallel 
mpi compile were as it seems the serial must have compiled fine 
indicating that the problem might be with the parallel compile settings 
in siteconfig or the parallel environment on the system.


On 1/17/2022 2:58 AM, Ashwani Kumar wrote:

Hi,
  Program "lapw2 -qtl" crashed during DOS calculation for 2x2x2 
supercell of ABO3. Searched W2K mailing list for the solution. Found 
patches for lapw2 program and others. Patch for aim, nn applied and 
programe re-compiled without any error.  Patch for lapw2 applied but 
program does not compile successfully.

**error compile.msg lapw2*
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line 
option ‘-02’

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line 
option ‘-02’

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
**
Wien2k version 21.1 was installed without any compilation error during 
May-2021. Since then everything worked fine until this recent error. 
And now several programs shows compile time errors (file attached for 
refer.) after applying patches. What should i need to do to get rid of 
the compile time error.


Thanks,
A. Kumar

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[Wien] Converging full hybrid calculation

2022-01-17 Thread shamik chakrabarti 
Dear All,
   For converging full hybrid calculation I have done the following;

(1) Initially the simulation was running with alpha=0.25. As this parameter
is not leading to the convergence, I have stopped it.
(2) I have executed clean_lapw to remove case.vectorhf from earlier
calculation
(3) Set alpha=0.05 & started the simulation

Although I have reached the energy convergence criteria 0.0001, the charge
convergence is oscillating around 0.01. Should I decrease alpha, even more,
to get the charge convergence & eventually get back to alpha=0.25 at the
end after getting the required convergence?

with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Oscillating convergence

2022-01-17 Thread shamik chakrabarti 
Dear All,
   For converging full hybrid calculation I have done the following;

(1) Initially the simulation was running with alpha=0.25. As this parameter
is not leading to the convergence, I have stopped it.
(2) I have executed clean_lapw to remove case.vectorhf from earlier
calculation
(3) Set alpha=0.05 & started the simulation

Although I have reached the energy convergence criteria 0.0001, the charge
convergence is oscillating around 0.01. Should I decrease alpha, even more,
to get the charge convergence & eventually get back to alpha=0.25 at the
end after getting the required convergence?

with regards,

On Wed, 12 Jan 2022 at 14:37, shamik chakrabarti 
wrote:

> Dear Prof. Tran,
>  .  .  .  .  .  .  .  .  .  I have started a fresh calculation in a new
> directory.
>
> Thanks for your advice.
>
> With regards,
>
> On Wed, Jan 12, 2022, 14:30 Tran, Fabien  wrote:
>
>> I forgot to mention that before restarting the HSE calculation you should
>> have executed
>> clean_lapw to delete the possibly present case.vectorhf or
>> case.vectorhf_from the old HSE
>> calculation. They may perturb the convergemce.
>>
>> 
>> From: Wien  on behalf of shamik
>> chakrabarti 
>> Sent: Wednesday, January 12, 2022 9:52 AM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Oscillating convergence
>>
>> Dear Prof. Blaha & Prof. Tran,
>>
>>  I have started Full HYbrid
>> with alpha = 0.05 from scratch ( I have restored the GGA calculation in a
>> new folder & started the Hybrid after that). Let see what will happen.
>> Thanks for your advice.
>>
>> with regards,
>>
>> On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti <
>> shamik15041...@gmail.com> wrote:
>> But with GGA+U the simulated voltage is not matching with experiment...
>>
>> On Wed, 12 Jan 2022 at 14:00, Peter Blaha > > wrote:
>> If your present calculation "diverged", I'd restore the GGA+U calculation.
>>
>> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
>> > Dear Prof. Blaha,
>> > By grid to 0.01, I mean the mixing parameter in
>> > case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
>> > the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
>> > 0.05 as alpha from the scratch?
>> >
>> > Looking forward to your reply.
>> >
>> > with regards,
>> >
>> >
>> > On Wed, 12 Jan 2022 at 13:38, Peter Blaha > 
>> >  pbl...@theochem.tuwien.ac.at>>> wrote:
>> >
>> > I'm not too surprised. In HSE there is not only a dependency on the
>> > density (which is "mixed") but also on the wave functions. This HF
>> > potential due to them is "mixed" with 100 %.
>> >
>> > Maybe it helps when using a small alpha at the beginning (0.05
>> instead
>> > of 0.25) for the amount of HF (case.inhf), later on increase it when
>> > reasonably converged.
>> >
>> > PS: I would probably not play with PRATT (except you can clearly
>> > decrease :DIS significantly without oszillations) and I don't know
>> what
>> > you mean with:  "grid to 0.01" ???
>> >
>> > Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
>> >  > Dear Wien2k users,
>> >  >
>> >  >I have started a simulation of ABCO4 oxide
>> >  > material with 64 atomic unit cell using HSE06. However, the
>> energy &
>> >  > charge convergence is oscillating between 0.08-0.008 and 0.5 -
>> > 0.2 for
>> >  > around 100 cycles. The same structure was converged using GGA+U.
>> > I have
>> >  > used 1 k-point & also change the grid to 0.01 & used PRATT for
>> > several
>> >  > cycles now. What could be the remedy?
>> >  >
>> >  > (1) Is it that we need to use more than 1 k-point for convergence
>> >  > (2) There is something wrong with the structure (However the same
>> >  > structure is converged with GGA+U)
>> >  >
>> >  > Looking forward to hearing from you.
>> >  >
>> >  > with regards,
>> >  >
>> >  > --
>> >  > Dr. Shamik Chakrabarti
>> >  > Research Fellow
>> >  > Department of Physics
>> >  > Indian Institute of Technology Patna
>> >  > Bihta-801103
>> >  > Patna
>> >  > Bihar, India
>> >  >
>> >  > ___
>> >  > Wien mailing list
>> >  > Wien@zeus.theochem.tuwien.ac.at> Wien@zeus.theochem.tuwien.ac.at>
>> >  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
>> > <
>>

[Wien] compile error after applying patches_w2k_ver21.1

2022-01-17 Thread Ashwani Kumar 
Hi,
  Program "lapw2 -qtl" crashed during DOS calculation for 2x2x2 supercell
of ABO3. Searched W2K mailing list for the solution. Found patches for
lapw2 program and others. Patch for aim, nn applied and programe
re-compiled without any error.  Patch for lapw2 applied but program does
not compile successfully.
**error compile.msg lapw2*
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line option
‘-02’
SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line option
‘-02’
SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
**
Wien2k version 21.1 was installed without any compilation error during
May-2021. Since then everything worked fine until this recent error. And
now several programs shows compile time errors (file attached for refer.)
after applying patches. What should i need to do to get rid of the compile
time error.

Thanks,
A. Kumar
Compile time errors (if any) were:
SRC_dstart/compile.msg:collect2: error: ld returned 1 exit status
SRC_dstart/compile.msg:make[1]: *** [Makefile:102: dstart_mpi] Error 1
SRC_dstart/compile.msg:make: *** [Makefile:93: para] Error 2
SRC_hf/compile.msg:collect2: error: ld returned 1 exit status
SRC_hf/compile.msg:make[1]: *** [Makefile:205: hf_mpi] Error 1
SRC_hf/compile.msg:make: *** [Makefile:189: rp] Error 2
SRC_hf/compile.msg:collect2: error: ld returned 1 exit status
SRC_hf/compile.msg:make[1]: *** [Makefile:208: hfc_mpi] Error 1
SRC_hf/compile.msg:make: *** [Makefile:193: cp] Error 2
SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapw0/compile.msg:make[1]: *** [Makefile:134: lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [Makefile:124: para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 127
SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 127
SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line option ‘-02’
SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
SRC_lapw2/compile.msg:gfortran: error: unrecognized command line option ‘-02’
SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
SRC_lapwso/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapwso/compile.msg:make[1]: *** [Makefile:123: lapwso_mpi] Error 1
SRC_lapwso/compile.msg:make: *** [Makefile:116: para] Error 2
SRC_nlvdw/compile.msg:collect2: error: ld returned 1 exit status
SRC_nlvdw/compile.msg:make[1]: *** [Makefile:122: nlvdw_mpi] Error 1
SRC_nlvdw/compile.msg:make: *** [Makefile:113: para] Error 2
SRC_nmr/compile.msg:gfortran: error: unrecognized command line option 
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:171: rp] Error 2
SRC_nmr/compile.msg:gfortran: error: unrecognized command line option 
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:175: cp] Error 2


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