ou have just 32 GM Ram.
>
> I suggest to use only 4 k-parallel jobs and omp_lapw1:2. This will anyway
> run as fast as 8*1 jobs.
>
> While lapw1 is running, use "top" to see its memory/cpu consumption.
>
>
> Am 23.10.2023 um 11:37 schrieb Victor Zenou:
>
>
Dear Wien2k users!
I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium atom
(primitive cell) at different interstitial sites. I tried a parallel job
with 8 cores, which worked for me in the past for another case in the same
system.
In *.machines file I used the following:
I started a new calculation with "minimum parameters" using init_lapw -prec
0, which suggested the following parameters:
RMT*Kmax=5
64 k-points (6 IBZ)
I did parallel calcualtion using:
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
lculation, increase k-points and/or RKmax and continue (never
> do a full init_lapw again, maybe use init_lapw -prec XX -nodstart)
>
>
> Am 23.08.2023 um 07:48 schrieb Victor Zenou:
> > Dear Laurie and Pavel,
> > Thanks for your answer
> > 1. In fact I'm using RKMAX 5.4 a
t; 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 Tue, Aug 22, 2023, 04:32 Victor Zenou wrote:
>
>> Dear Wien2k users!
>>
>> I’m investigating a 54 tungsten
Dear Wien2k users!
I’m investigating a 54 tungsten atoms supercell , with 1 helium
atom and 1 hydrogen atom (primitive cell) at different interstitial
sites. It takes ~ 46 hr per calculation cycle, and half of it (~23
hr) in parallel mode. The Wien2k version 23.2 was installed on Ubuntu
directory
make: *** [Makefile:108: struk.o] Error 1
WIEN2k was installed in /root/WIEN2k23.1/
compiler: gfortran
c compiler: gcc
Parallel compiler, fortran and c : mpifort, mpicc
Best Regards,
Victor Zenou
Wien2k user
בתאריך יום ב׳, 12 ביוני 2023 ב-12:09 מאת Victor Zen
; where does this:"/homeWIEN2k 23.2 Install with gfortran" come from ?
>
>
> Am 6/12/23 um 10:51 schrieb Victor Zenou:
> > gfortran Compiler options=-ffree-form -O2 -ftree-vectorize -march=native
> > -ffree-line-length-none -ffpe-summary=none -fallow-argument-mis
8: struk.o] Error 1
WIEN2k was installed in /root/WIEN2k23.1/
compiler: gfortran
c compiler: gcc
Parallel compiler, fortran and c : mpifort, mpicc
Best Regards,
Victor Zenou
Wien2k user
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regards,
Victor Zenou
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> [2]
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18191.html
>
> Best Regards,
>
finegrained parallel?
>
>This is useful only for BIG cases (50 atoms and more / unit cell)
>and your HARDWARE has at least 16 cores (or is a cluster with
> Infiniband)
>You need to KNOW details about your installed MPI, ELPA, and FFTW )
>
>(y/N) N
> ...
> Sele
most of us this is not true, one needs to "prepare"
it properly.
Best regards, Victor Zenou
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> https://stackoverflow.com/questions/67553895/how-to-source-the-setvars-sh-file-of-oneapi-inside-a-sh-file
>
> On Tue, Oct 12, 2021 at 7:12 PM Victor Zenou wrote:
>>
>> Dear all
>>
>> I’m trying to install WIEN2k_21.1 on Ubuntu 21.04.
>>
>> I update
> "Intel® oneAPI HPC Toolkit"
>
> Regards,
>
> Le 12/10/2021 à 13:12, Victor Zenou a écrit :
> > Dear all
> >
> > I’m trying to install WIEN2k_21.1 on Ubuntu 21.04.
> >
> > I updated and installed few system packages:
> >
> > sudo apt update
compiler in your path.
So it seems that my intel compiler either dio not exist or not in the path.
How can I check that/
Any suggestions on how to proceed?
Best regards, victor Zenou
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Thanks Pandey for your kind help.
Actually 60,000 k-points done parallel without iterative
denationalization gave the ENERGY convergence better than ~5X10^-8 and
charge convergence better than 9*10^-5. Basically, same magnetic moment.
(E=-77040.4697676 Ryd; MMTOT=16.645).
But your calculations
; > 3) Larger LM (e.g. 8)
> > 4) Larger gmax in case.in2 (e.g. 16)
> > 5) Use TEMPS 0.0018 (room temperature)
> > 6) Peter's suggestions
> >
> > On Sun, Jan 20, 2019 at 10:27 AM t...@theochem.tuwien.ac.at
> > <mailto:t...@theochem.tuwien.ac.at&
duce RMT
> > 2) Reduce RMT and use HDLO
> > 3) Larger LM (e.g. 8)
> > 4) Larger gmax in case.in2 (e.g. 16)
> > 5) Use TEMPS 0.0018 (room temperature)
> > 6) Peter's suggestions
> >
> > On Sun, Jan 20, 2019 at 10:27 AM t...@theochem.tuwien.ac.at
> > <mailto:t.
?
>
> F. Tran
>
> On Sunday 2019-01-20 17:17, Victor Zenou wrote:
>
> >Date: Sun, 20 Jan 2019 17:17:55
> >From: Victor Zenou
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users
>
Dear Peter, LDM and wien2k users
I did some more calculation with energy and CHARGE convergence criteria
equal to 10^-4 Ryd and 10^-3, respectively. The energy usually converged to
1*10-5 or even 1*10^-6. Still I get energy fluctuation up to 4*10-2 Ryd
(please see below)
I didn't check AFM yet,
re it does not stop beucause of the 40 it limits.
> Clearly, your energies with :dis=0.2 are wrong.
>
> For the compound but also the elements, make sure to use "consistent
> RKMAX" values.
> If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use
> RKMAX=8, than
make
>> sure it does not stop beucause of the 40 it limits.
>> Clearly, your energies with :dis=0.2 are wrong.
>>
>> For the compound but also the elements, make sure to use "consistent
>> RKMAX" values.
>> If you use: Al Ti Nd (2.3,2.5,2.7) and for your c
dis=0.2 are wrong.
>
> For the compound but also the elements, make sure to use "consistent
> RKMAX" values.
> If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use
> RKMAX=8, than Al should be done with RKMAX=8, Ti with RKmax=8*2.5/2.3,
> Nd with 8*2.7/2.3
&
> with "-cc 0.0001".
>
> FT
>
> On Thursday 2019-01-17 21:19, Victor Zenou wrote:
>
> >Date: Thu, 17 Jan 2019 21:19:31
> >From: Victor Zenou
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing l
-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, Jan 17, 2019, 03:04 Victor Zenou
>> Hi
>> Here is updated question:
>>
>> Dear Wien2k users
>>
>> I'm using wien2k version 17.1 installed on Ubunto 18.04.
>>
>> I need to calculate the enthalpy o
Hi
Here is updated question:
Dear Wien2k users
I'm using wien2k version 17.1 installed on Ubunto 18.04.
I need to calculate the enthalpy of formation of few intermetallic phases
that include Nd. For that element I used RMT=2.7 a.u. and RMT*Kmax=8.5
for spin-polarization
calculations via
Dear Wien2k users
I'm using wien2k version 17.1 installed on Ubunto 18.04.
As a part of investigation of intermetallic phases in Al-Ti-Nd system, I
need to calculate the enthalpy of formation of few phases in that system.
For that purpose, I start calculating enthalpy (equal to energy at 0K) for
And you are probably right, Pablo. But this is the result. Meaning non
magnetic material.
Another way is doing SOC, but you have to try all possible options
including mm durectuon. For instance, the magnetic structure of UFe4Al8 is
pretty complicate, and I'm not sure if it was solved by
init_lapw -b
> ...
> init_lapw finished ok
> username@computername:~/wiendata/TiC$ run_lapw
> ...
> in cycle 11 ETEST: .000476205000 CTEST: .010728
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 1
> > stop
>
> So
think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Mon, May 14, 2018, 1:18 AM Victor Zenou <za...@post.bgu.ac.il> wrote:
>
>> I decided to upgrade to Wien2k_17.1 , as was suggested*.*
>>
>> I installed the last ver
I decided to upgrade to Wien2k_17.1 , as was suggested*.*
I installed the last version of Ubuntu, 18.04, (supposed to be 64 bit) on
PC with intel Xeon processor. I have 2 drives: 256 GB SSD and 500 SATA HDD.
First question: Its known that SSD is much faster than SATA or any HDD, and
usually
; at/msg16798.html
>
> Or instead of trying to get parabolfit_lapw from [1] by doing a copy and
> then a paste into a file, there is a WIEN2k 17.1 parabolfit_lapw.patch at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1
>
>
> On 5/6/2018 7:16 AM, Victor Zen
Hi
I'm trying to do volume optimization to monoclinic structure via option 7
((4x4x4x4)=256; before that I did Volume optimization using constant c/b/a,
while also checking few unique angles).
I got case*.SCF, case*.strcu and case*.sum files, while *=1 to 256.
It is not clear how to check the
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