[Wien] Lapw1_mpi

Dear experts I am setting wien2k_21with oneapi fortran compiler mpiifort Latest version of elpa was set up. Can our community point my following mistakes mpiifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2022.1.0/include

Re: [Wien] compiling errors of lapw1_mpi

gt;> 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 Sat, Jul 2, 2022, 5:31 AM s

[Wien] compiling errors of lapw1_mpi

can you point my mistakes Thank you very much for your time and efforts Sherif Yehia Compile time errors (if any) were: SRC_lapw1/compile.msg:seclr4_tmp_.F(50): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [ELPA] SRC_lapw1/compile.msg:seclr4_tmp_.F(146

[Wien] amorphous binary rare-earth transition metal alloys

Dear Professors Gavin Thank you very much for such a rich and fruitful advice regarding Amorphous rare earth in addition the 4-f compounds in general is very deep task and we need as you advice a high computational resource to our powerful Wien2k software . I appreciate your

[Wien] amorphous binary rare-earth transition metal alloys

. Is there a possibility to calculate the magnetic moment, DOS and/or other magnetic properties of amorphous materials in general and for the above-mentioned alloys in particular? Any comment or advice is appreciated. Thanks all for your help and guidance Sherif Yehia

Re: [Wien] libxc 5.0.0

Dear Gavin I tried libxc version 5 with this commend ./configure FC=ifort --prefix=$LIBXCDIR I get this error checking for the size of a Fortran integer... configure: error: in `/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0': configure: error: f90 program to find the size of a Fortran integer

Re: [Wien] DyFe3

Thu, Mar 28, 2019 at 11:24 PM sherif Yehia wrote: > Dear Users and experts > >I am interested in calculating magnetic properties for DyFe3 found two > sources for the DyFe3.cif > > 1- got DyFe3.cif file from > > > http://07110yoph.1104.y.https.materials.springe

[Wien] non-collinear magnetic structure in ErFe2 compound

in advance Sherif Yehia ___ 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

[Wien] ReCif2struct

aid.You can modify it by hand, but I recommend you to use a crystallographic software to generate it safely (Endavour for example).Cheers, William Le 27/05/2018 à 22:49, Sherif Yehia a écrit : Dear users  and expert  I put question before on how to change cif to struct files   I got kindly  hel

Re: [Wien] Cif2Struct again

Dear William Thank you v.much I will start with Notepad or terminal first later as your advice a crystallographic software Thanks again for the quick help appreciate Sherif Dear Sherif, Just open your cif file using a Notepad or a terminal, and you will see more than one cell

[Wien] Cif2Struct again

Dear users  and expert  I put question before on how to change cif to struct   files   I got kindly  help  on changing cif to struct  from Xavier RocquefelteTue, 06 Mar 2018    Your cif file contains 3 settings explaining why cif2struct cannot work. unfortunately  I didn't   understand  

Re: [Wien] Magnetic Moment calculation of TbFe2

time and kind effort On Saturday, March 24, 2018, 7:54:50 PM GMT+2, Sherif Yehia <wien542...@yahoo.com> wrote: Thanks   V. much And  hope to get  more    help  or any advice   regrading  the high value SPIN MAGNETIC MOMENT IN CELL =   19.82951 for TbFe2 calc

Re: [Wien] Magnetic Moment calculation of TbFe2

Thanks   V. much And  hope to get  more    help  or any advice   regrading  the high value SPIN MAGNETIC MOMENT IN CELL =   19.82951 for TbFe2 calculated by Wien2k Thanks in advance to all On Saturday, March 24, 2018, 2:59:23 PM GMT+2, Sherif Yehia <wien542...@yahoo.

Re: [Wien] Magnetic Moment calculation of TbFe2

the beautiful cif2struct program Please could you assure where I get the right .cif for TbFe2 instead Thanks again On Saturday, March 24, 2018, 1:38:23 PM GMT+2, Sherif Yehia <wien542...@yahoo.com> wrote: Dear wien users and experts   I would like to calculate Magnetic moment for  TbFe2  

[Wien] Magnetic Moment calculation of TbFe2

Dear wien users and experts   I would like to calculate Magnetic moment for  TbFe2   I got nice   energy and charge  using   GGA convergence   in Spin polarization calculation ENERGY convergence: 1 0.01 .00195000 CHARGE convergence: 1 0.1 -.07 But the SPIN MAGNETIC MOMENT

Re: [Wien] Importing .cif files to struct

with the respectable users   I really have more questions but I have to wait till I receive messages from the site Thanks again Your cif file contains 3 settings explaining why cif2struct cannot work.Here is the first setting of the cif file. Cheers Xavier On Tuesday, March 6, 2018 1:27 PM, Sherif

[Wien] Importing .cif files to struct

Dear  Users  The attached  .cif file  data have been compiled from the crystallographic data sheet for "HoCo3 Crystal Structure" taken from SpringerMaterials (sm_isp_sd_0452309). When I try to use cif2struct   I get the following error Cell dimension(s) missing! F F F Can I get some advice 

Re: [Wien] Wien Digest, Vol 147, Issue 4

Dear  Users    In calculating YFe2  I got this result for the moment as follows SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =   -0.98948 :MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.31749 :MMI002: MAGNETIC MOMENT IN SPHERE   2    =   

[Wien] LibXc

Dear users I hope I can get answer for this error sorry I read all libxc  comments Not getting solution I am using wien_17_1operating system red hat server &  compiler parallel_studio_xe_2018_update1_cluster_edition &  libxc-4.0.4   compilers_and_libraries_2018.1.163/linux/mkl/lib/ -pthread 

[Wien] NOT GETTING MAILS

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[Wien] Help-in getting mail

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Re: [Wien] x symmetry 2 missing

Hello I would like to ask if wien2k can perform Quasi harmonic approximation Thanks all for the help On Thursday, April 19, 2012 11:29 PM, Peter Blaha wrote: Most likely another "rounding problem".       -3    0.  0.7000  0.20839000

[Wien] P21/c or space group 11

PM Try P21/c or space group 11, but be carefuk as it maybe a non-standard setting. ? Elaine A. Moore Open University ? From: Sherif Yehia [mailto:wien542002 at yahoo.com] Sent: 09 July 2010 14:18 To: A Mailing list for WIEN2k users Subject: Re: [Wien

[Wien] enthalpy of formation

Dear? Wien users I would? like to ??set up? a case? RNiO3(R=Gd , Y , Sm etc)?? I know the lattice parameters ?and the angles from publications. Structure is monoclinic ???(space group is P21/n) My question is when I build case.struct ???what would be my input for the space