Re: [Wien] Optical properties with SO coupling

[lokanath patra]

Dear Karel and Hamrle,

Thank you for your reply.

I have followed the steps already you have mentioned. I used switch 6 and
obtained the plasma frequency. Then used it in case.inkram as my system is
a metal.  Then again I used switch 4 in case.injoint file and did the
calculations before proceeding for x kram -up. My question is as follows:

(1)When I proceed with x joint -up (with switch 4 in case.injoint) , the
case.outputjointup file coming as follows

#  Energy  [eV] Im_eps_xx  Im_eps_zz

  0.0 0.E+00 0.E+00
  0.01361 0.E+00 0.E+00
  0.02721 0.E+00 0.E+00
  0.04082 0.33667974E+02 0.97123076E+01
  0.05442 0.45512899E+02 0.14941513E+02
  0.06803 0.56560294E+02 0.25979180E+02
  0.08163 0.72797967E+02 0.51973076E+02
  0.09524 0.14197996E+03 0.13384727E+03
  0.10885 0.16008265E+03 0.16068757E+03
  0.12245 0.17348056E+03 0.18197670E+03
  0.13606 0.17206392E+03 0.18134116E+03
  0.14966 0.16432457E+03 0.17616364E+03
  0.16327 0.15422491E+03 0.16631451E+03
.

Why there is no column for xy component when my case.symmatup has all the
three components? How to calculate epsilon or absorptivity in xy direction
also?

Best Regards,
Lokanath

On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle 
wrote:

> Hallo,
>
> to calculate optical properties of Ni, after calculating electronic
> structure being spin-polarized and being with spin-orbit, do:
>
> 1) create both case.inop (your file looks correct) and case.injoint
>
> Example of case.injoint is:
>  example of case.injoint ===
> 1     : LOWER,UPPER and (optional) UPPER-VAL
> BANDINDEX
>0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV: output units  eV / ryd  / cm-1
>  4: SWITCH
>  9: NUMBER OF COLUMNS
>0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
> SWITCH:
>
>0...JOINTDOS FOR EACH BAND COMBINATION
>1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
>2...DOS FOR EACH BAND
>3...DOS AS SUM OVER ALL BANDS
>4...Im(EPSILON)
>5...Im(EPSILON) for each band combination
>6...INTRABAND contributions
>7...INTRABAND contributions including band analysis
> = end example case.injoint 
>
> Now, you have to decide if you want to calculate optics at finer k-mesh
> than electronic structure, or the same mesh. In case electronic structure
> is calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.
>
> 2a) when keeping the same k-mesh for optical calculations as for
> electronic structure, do:
>
>   x lapw2 -p -fermi -up -so
>   x optic -p -up -so   (your command in your email is opticc,  i.e.
> complex variant of command optic; opticc should be used when the structure
> lacks point symmetry, which Ni does not)
>   x joint -up
>   x kram -up
>
> 2b) when you want mesh for optical calculations to be finer, do:
>   x kgen -so (to generate finer mesh)
>   in third line in case.in2, change value of TETRA to be 101
>   x lapw1 -p -up
>   x lapw1 -p -dn
>   x lapwso -up -p
>   x lapw2 -p -fermi -up -so
>   x optic -so -up -p
>   x joint -up -p
>   x kram -up
>
>
> 3) When using w2k version 17.1, there is a bug in the function joint when
> electronic structure is spin-polarized case with so. In this case, all
> optical constant outgoing function joint have half values for w2k ver 17.1
> compared to previous w2k versions. So either use w2k version 16.1 or
> smaller, or with w2k version 17.1, simply multiply all optical constants by
> factor 2.
>
> Hoping it helps
> Best regards
>
> Jaro
>
>
>
> On 03/10/17 21:04, lokanath patra wrote:
>
> Dear Wien2K experts,
>
> I am trying to calculate the optical properties of Ni with SO coupling. I
> have prepared my case.inop file which looks like
>
>
> 9 1   number of k-points, first k-point
> -5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
> 3 number of choices (columns in *outmat): 2: hex or tetrag.
> case
> 1 Re xx
> 3 Re zz
> 7 Im xy
> OFF   ON/OFF   writes MME to unit 4
>
> Then I proceeded with x opticc -so -up and got the three components i.e.
> Re xx, Re zz and Im xy in case.symmatup file.
>
> From here, how should I proceed with the calculations so that I can get
> all these components in the case.absorpup file after x kram -up ?
>
> As I want to proceed with MOKE calculations, I want the xy components
> also. Please help me.
>
> Best regards,
>
> Lokanath
>
> --
> Lokanath Patra
> Ph.D Scholar
> Dept. of Physics
> School of Applied and Basic Sciences
> Central University of Tamil Nadu
> Thiruvarur
> Tamil Nadu - 610101

Re: [Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

Hallo,

to calculate optical properties of Ni, after calculating electronic 
structure being spin-polarized and being with spin-orbit, do:


1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
    1     : LOWER,UPPER and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer k-mesh 
than electronic structure, or the same mesh. In case electronic 
structure is calculated with k-mesh 30x30x30, it is good enough for Imxy 
and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this case, 
all optical constant outgoing function joint have half values for w2k 
ver 17.1 compared to previous w2k versions. So either use w2k version 
16.1 or smaller, or with w2k version 17.1, simply multiply all optical 
constants by factor 2.


Hoping it helps
Best regards

Jaro


On 03/10/17 21:04, lokanath patra wrote:

Dear Wien2K experts,

I am trying to calculate the optical properties of Ni with SO 
coupling. I have prepared my case.inop file which looks like



9 1       number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
3             number of choices (columns in *outmat): 2: hex or 
tetrag. case

1             Re xx
3             Re zz
7             Im xy
OFF           ON/OFF   writes MME to unit 4

Then I proceeded with x opticc -so -up and got the three components 
i.e. Re xx, Re zz and Im xy in case.symmatup file.


From here, how should I proceed with the calculations so that I can 
get all these components in the case.absorpup file after x kram -up ?


As I want to proceed with MOKE calculations, I want the xy components 
also. Please help me.


Best regards,

Lokanath

--
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507

 
	Virus-free. www.avg.com 
 





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--
--
Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic

tel: +420-95155 1340
email: ham...@karlov.mff.cuni.cz
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Re: [Wien] Optical properties with SO coupling

[Karel Vyborny]

After optic, you proceed with joint and kram (see User Guide).

Cheers,

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Wed, 4 Oct 2017, lokanath patra wrote:


Dear Wien2K experts,
I am trying to calculate the optical properties of Ni with SO coupling. I
have prepared my case.inop file which looks like


9 1       number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
3             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
3             Re zz
7             Im xy
OFF           ON/OFF   writes MME to unit 4

Then I proceeded with x opticc -so -up and got the three components i.e. Re
xx, Re zz and Im xy in case.symmatup file.

From here, how should I proceed with the calculations so that I can get all
these components in the case.absorpup file after x kram -up ?

As I want to proceed with MOKE calculations, I want the xy components also.
Please help me.

Best regards,

Lokanath

--
Lokanath PatraPh.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507

[icon-envelope-tick-green-avg-v1.png]
Virus-free. www.avg.com

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Re: [Wien] Electron density plot in 111&110 plane.

[Gavin Abo]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08516.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08572.html

On 10/3/2017 3:14 AM, Krishnaveni. S wrote:

Dear Wien 2k users.
I am working on Heusler alloys.To plot electron density for 100 plane 
is given user guide.Without using X_Crysden,how to change case.in5 
file to plot electron density for 110,&111plane.

Thanks all in advance.

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Re: [Wien] Spin Magnetic susceptibility

[karima Physique]

Thank you very much Dr. Martin Pieper for your well explained reply.

2017-10-03 16:41 GMT+02:00 pieper :

> My two cent on this:
>
> Spins of itinerant electrons or, more specifically, electrons in the
> immediate vicinity of the Fermi surface usually will dominate the magnetic
> field response at T=0 (Pauli susceptibilty) - if there is a Fermi surface,
> i.e. if you have a metal, and if you do not consider magnetic order.
>
> However, I would not jump to the conclusion that this is the 'only' spin
> contribution. Basically chi=M/H. The spin part of the magnetization M is
> the field (H) induced occupation difference between spin-up and -down
> channel. It occures because of the Zeeman interaction between electron spin
> and field. Wether or not the electrons are localized doesn't matter. An
> example might be the large spin susceptibility of antiferromagnetic
> insulators.
>
> Best regards,
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> 
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 02.10.2017 18:44, schrieb karima Physique:
>
>> Thank you very much and as you said, we are still waiting for a
>> confirmation from Prof. P. Blaha and Wien2k users.
>>
>> 2017-09-30 21:53 GMT+02:00 Yundi Quan :
>>
>> Hi,
>>>
>>> As I understand it, the susceptibility you obtain by shifting DOS is
>>> the Pauli susceptibility, i.e. itinerant electrons near the Fermi
>>> level. But I might be wrong.
>>>
>>> On Sat, Sep 30, 2017 at 8:40 AM, karima Physique
>>>  wrote:
>>>
>>> Dear Prof. P. Blaha and Wien2k user;

 Is the spin part of the magnetic susceptibility due to the
 contribution of delocalized electrons only?

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>>
>>> [2]

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>>
>>
>>
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Re: [Wien] Spin Magnetic susceptibility

[pieper]

My two cent on this:

Spins of itinerant electrons or, more specifically, electrons in the 
immediate vicinity of the Fermi surface usually will dominate the 
magnetic field response at T=0 (Pauli susceptibilty) - if there is a 
Fermi surface, i.e. if you have a metal, and if you do not consider 
magnetic order.


However, I would not jump to the conclusion that this is the 'only' spin 
contribution. Basically chi=M/H. The spin part of the magnetization M is 
the field (H) induced occupation difference between spin-up and -down 
channel. It occures because of the Zeeman interaction between electron 
spin and field. Wether or not the electrons are localized doesn't 
matter. An example might be the large spin susceptibility of 
antiferromagnetic insulators.


Best regards,

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 02.10.2017 18:44, schrieb karima Physique:

Thank you very much and as you said, we are still waiting for a
confirmation from Prof. P. Blaha and Wien2k users.

2017-09-30 21:53 GMT+02:00 Yundi Quan :


Hi,

As I understand it, the susceptibility you obtain by shifting DOS is
the Pauli susceptibility, i.e. itinerant electrons near the Fermi
level. But I might be wrong.

On Sat, Sep 30, 2017 at 8:40 AM, karima Physique
 wrote:


Dear Prof. P. Blaha and Wien2k user;

Is the spin part of the magnetic susceptibility due to the
contribution of delocalized electrons only?

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Re: [Wien] Installation problem

[Laurence Marks]

You need an -L"DIR" where "DIR" is wherever OpenBlas is installed (perhaps
/usr/local/OpenBlas/lib), similarly for lapack. If a sys admin installed
them they would be in a location that is already detected, if you installed
them they are probably not.

Note, you need an -L entry for each different directory location where the
compiled libraries are.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Oct 3, 2017 04:03, "Rajneesh Chaurasiya"  wrote:

> Dear Sir,
>
> I choose the compiler (gfortran compiler+openblas) and then compiler and
> linker options (R_LIB) i used -lopenblas -llapack -lpthread. but still
> found the similar error as previous one.
> i don't have system admin but also i don't have root password of cluster.
>
> 4.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
> workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
> -ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -lopenblas -llapack
> -lpthread
> /usr/bin/ld: cannot find -llapack
> collect2: ld returned 1 exit status
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/IITJHOME/faculty/phy/
> ambeshst/software/Wien2k/SRC_lapw0'
> make: *** [seq] Error 2
> make: Warning: File `Makefile' has modification time 1e+05 s in the future
> make: *** No rule to make target `complex'.  Stop.
> Copying programs
> WARNING: no executable found in SRC_lapw0. Check compile.msg in this
> directory
>
> done.
>
> Compile time errors (if any) were:
> make[1]: *** [lapw0] Error 1
> make: *** [seq] Error 2
> grep: No match.
> grep: No match.
>
>
> On Tue, Oct 3, 2017 at 11:16 AM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>> Dear Sir,
>>
>> After your suggestion, error looks like
>> While, i alreday installed the lapack in cluster.
>>
>> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
>> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
>> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
>> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
>> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
>> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
>> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
>> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
>> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
>> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
>> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
>> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
>> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
>> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
>> sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
>> th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
>> vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
>> workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
>> -ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -llack_lapw
>> -lblas_lapw -llapack_lapw -lblas_lapw
>> /usr/bin/ld: cannot find -llack_lapw
>> collect2: ld returned 1 exit status
>> make[1]: *** [lapw0] Error 1
>> make[1]: Leaving directory `/home/IITJHOME/faculty/phy/am
>> beshst/software/Wien2k/SRC_lapw0'
>> make: *** [seq] Error 2
>> make: Warning: File `Makefile' has modification time 1e+05 s in the future
>> make: *** No rule to make target `complex'.  Stop.
>> Copying programs
>> WARNING: no executable found in SRC_lapw0. Check compile.msg in this
>> directory
>>
>> done.
>>
>> Compile time errors (if any) were:
>> make[1]: *** [lapw0] Error 1
>> make: *** [seq] Error 2
>> grep: No match.
>> grep: No match.
>>
>>
>> Check file   compile.msg   in the corresponding SRC_* directory for the
>> compilation log and more info on any compilation problem.
>>
>>
>>
>> On Mon, Oct 2, 2017 at 6:29 PM, Rajneesh Chaurasiya <
>> rajnano2...@gmail.com> wrote:
>>
>>> Dear Wien2k users,
>>>
>>> I am installing Wien2k 17.1 in cluster using gfortran compiler and when
>>> i did the ./siteconfig_lapw but i already installed the lapack and blas.
>>>
>>> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
>>> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
>>> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
>>> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
>>> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
>>> exch.o exch17.o fftpack_helpers.o fithi.o 

[Wien] Electron density plot in 111&110 plane.

[Krishnaveni. S]

Dear Wien 2k users.
I am working on Heusler alloys.To plot electron density for 100 plane is
given user guide.Without using X_Crysden,how to change case.in5 file to
plot electron density for 110,&111plane.
Thanks all in advance.
___
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Re: [Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

[tran]

Hi,

during initialization (init_lapw) only LDA/GGA methods can be used to
generate case.clmsum. By default this the GGA PBE. Hartree-Fock is not
implemented in the program lstart (called by init_lapw) to calculate
the isolated atoms.

FT

On Tuesday 2017-10-03 10:54, Ding Peng wrote:


Date: Tue, 3 Oct 2017 10:54:48
From: Ding Peng 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] X-ray structure factors of independent atom model (IAM) for
   pure copper by Wien2k

Dear Wien2k Users and experts,
I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu 
16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my 
calculations is to get X-ray structure factors Fg from case.clmsum by lapw3.

In order to calculate the X-ray structure factors of pure Cu (FCC structure) 
for independent atom model(IAM) by Wien2k, I just use the starting point 
(without any SCF iterative calculations) for the DFT calculation (before the 
first SCF iteration cycle), which is
build up from superposition of isolated Cu atoms' electron densities. In details, I ran 
the command "init_lapw -b -ecut -9 -numk 1" to get Hartree-Fock 
calculations and generate the file case.clmsum. Then I used the file case.clmsum to 
calculate the X-ray
structure factors Fg by lapw3 (I use the normalization option "TOT"). However, 
these X-ray structure factors for IAM are quite different from the ones calculated by 
conventional Hartree-Fock method (Doyle & Turner, 1968). I am not sure if this treatment
(super-positioning electron densities of each atoms calculated by Hartree-Fock 
method within the lattice) is right to calculate the X-ray structure factors 
for independent atom model.

The comparison between X-ray structure factors of Cu for IAM calculated by 
Wien2k Hartree-Fock method and X-ray structure factors of Cu for IAM calculated 
by conventional Hartree-Fock method published by Doyle and Turner in 1968 are 
shown in Appendix.


(PS: Dear Professor Peter Blaha, sorry for creating a new topic as I think it 
is essential to get a new title to highlight my question.)


Many thanks,

Ding



Appendix:


   SIN O/L (A-1)
   Fg (HF by Wien2k)
   Fg (conventional HF)
0.239697
21.680524
22.072255
0.276778
20.373798
20.718111
0.391424
16.675340
16.775797
0.458985
14.774200
14.774574
0.479394
14.245854
14.226832
0.553556
12.514238
12.456392
0.603224
11.519304
11.452868
0.618895
11.232016
11.164372
0.677965
10.257391
10.188971
0.719091
9.673179
9.606391
0.719091
9.673237
9.606391
0.782847
8.903187
8.841178
0.818721
8.533929
8.475735
0.830335
8.423043
8.366426
0.830335
8.422887
8.366426
0.875250
8.031087
7.981109
0.907478
7.781986
7.737600
0.917969
7.706146
7.663635
0.958788
7.432459
7.397940
0.988296
7.253918
7.225266
0.988296
7.253931
7.225266
0.997938
7.198720
7.171950
1.035609
6.996050
6.976545
1.062987
6.860375
6.845835
1.062987
6.860360
6.845835
1.107113
6.658944
6.651488
1.132764
6.549920
6.546141
1.141186
6.515350
6.512588
1.141186
6.515368
6.512588
1.174271
6.384244
6.385065
1.174271
6.384160
6.385065
1.198485
6.292505
6.295471
1.198485
6.292501
6.295471
1.206448
6.263055
6.266599
1.237790
6.149958
6.155421
1.260785
6.069617
6.075993
1.260785
6.069649
6.075993
1.268357
6.043558
6.050177
1.298205
5.942713
5.949832
1.320148
5.870116
5.877303
1.355931
5.754064
5.760846
1.376954
5.686945
5.693291
1.376954
5.686973
5.693291
1.376954
5.686994
5.693291
1.383891
5.664967
5.671122
1.383891
5.664958
5.671122
1.411297
5.578773
5.584057
1.411297
5.578767
5.584057
1.431508
5.515776
5.520329
1.431508
5.515795
5.520329
1.438182
5.495072
5.499365
1.438182
5.495084
5.499365
1.484058
5.353803
5.356224
1.490496
5.334083
5.336260
1.490496
5.334101
5.336260
1.515977
5.256405
5.257531
1.534809
5.199195
5.199620
1.534809
5.199178
5.199620
1.565694
5.105846
5.105151
1.583936
5.050938
5.049644
1.583936
5.050939
5.049644
1.583936
5.050923
5.049644
1.589970
5.032812
5.031332
1.589970
5.032810
5.031332
1.613880
4.961133
4.959005
1.613880
4.961126
4.959005
1.631583
4.908235
4.905707
1.631583
4.908230
4.905707
1.637442
4.890759
4.888117
1.660669
4.821677
4.818620
1.660669
4.821717
4.818620
1.677879
4.770659
4.767386
1.677879
4.770681
4.767386
1.683576
4.753852
4.750474
1.706175
4.687160
4.683641
1.706175
4.687180
4.683641
1.722930
4.637952
4.634358
1.722930
4.637930
4.634358
1.750499
4.557355
4.553785
1.766834
4.509857
4.506361
1.772245
4.494162
4.490703
1.772245
4.494171
4.490703
1.772245
4.494153
4.490703
1.793728
4.432091
4.428816
1.809672
4.386265
4.383169
1.809672
4.386257
4.383169
1.809672
4.386226
4.383169
1.809672
4.386255
4.383169
1.814956
4.371100
4.368098
1.835939
4.311224
4.308525
1.851520
4.267036
4.264582
1.851520
4.267036
4.264582
1.851520
4.267035
4.264582
1.856685
4.252438
4.250074
1.856685
4.252440
4.250074
1.877201
4.194702
4.192722
1.892443
4.152083
4.150417

Re: [Wien] Installation problem

[Rajneesh Chaurasiya]

Dear Sir,

I choose the compiler (gfortran compiler+openblas) and then compiler and
linker options (R_LIB) i used -lopenblas -llapack -lpthread. but still
found the similar error as previous one.
i don't have system admin but also i don't have root password of cluster.

4.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
-ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -lopenblas -llapack
-lpthread
/usr/bin/ld: cannot find -llapack
collect2: ld returned 1 exit status
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory
`/home/IITJHOME/faculty/phy/ambeshst/software/Wien2k/SRC_lapw0'
make: *** [seq] Error 2
make: Warning: File `Makefile' has modification time 1e+05 s in the future
make: *** No rule to make target `complex'.  Stop.
Copying programs
WARNING: no executable found in SRC_lapw0. Check compile.msg in this
directory

done.

Compile time errors (if any) were:
make[1]: *** [lapw0] Error 1
make: *** [seq] Error 2
grep: No match.
grep: No match.


On Tue, Oct 3, 2017 at 11:16 AM, Rajneesh Chaurasiya 
wrote:

> Dear Sir,
>
> After your suggestion, error looks like
> While, i alreday installed the lapack in cluster.
>
> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
> sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
> th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
> vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
> workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
> -ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -llack_lapw
> -lblas_lapw -llapack_lapw -lblas_lapw
> /usr/bin/ld: cannot find -llack_lapw
> collect2: ld returned 1 exit status
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/IITJHOME/faculty/phy/am
> beshst/software/Wien2k/SRC_lapw0'
> make: *** [seq] Error 2
> make: Warning: File `Makefile' has modification time 1e+05 s in the future
> make: *** No rule to make target `complex'.  Stop.
> Copying programs
> WARNING: no executable found in SRC_lapw0. Check compile.msg in this
> directory
>
> done.
>
> Compile time errors (if any) were:
> make[1]: *** [lapw0] Error 1
> make: *** [seq] Error 2
> grep: No match.
> grep: No match.
>
>
> Check file   compile.msg   in the corresponding SRC_* directory for the
> compilation log and more info on any compilation problem.
>
>
>
> On Mon, Oct 2, 2017 at 6:29 PM, Rajneesh Chaurasiya  > wrote:
>
>> Dear Wien2k users,
>>
>> I am installing Wien2k 17.1 in cluster using gfortran compiler and when i
>> did the ./siteconfig_lapw but i already installed the lapack and blas.
>>
>> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
>> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
>> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
>> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
>> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
>> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
>> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
>> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
>> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
>> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
>> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
>> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
>> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
>> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
>> sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
>> th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
>> vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
>> workf1.o W2kutils.o 

[Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

[Ding Peng]

Dear Wien2k Users and experts,

I am runnning wien2k version 16.0 on my Linux PC with operating system
ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose
of my calculations is to get X-ray structure factors Fg from case.clmsum by
lapw3.

In order to calculate the X-ray structure factors of pure Cu (FCC
structure) for independent atom model(IAM) by Wien2k, I just use the *starting
point (without any SCF iterative calculations)* for the DFT
calculation (*before
the first SCF iteration cycle*), which is build up from superposition of
isolated Cu atoms' electron densities. In details, I ran the command
"init_lapw -b -ecut -9 -numk 1" to get Hartree-Fock calculations and
generate the file case.clmsum. Then I used the file case.clmsum to
calculate the X-ray structure factors Fg by lapw3 (I use the normalization
option "TOT"). However, these X-ray structure factors for IAM are quite
different from the ones calculated by conventional Hartree-Fock method
(Doyle & Turner, 1968). I am not sure if this treatment
(super-positioning electron densities of each atoms calculated by
Hartree-Fock method within the lattice) is right to calculate the X-ray
structure factors for independent atom model.

The comparison between X-ray structure factors of Cu for IAM calculated by
Wien2k Hartree-Fock method and X-ray structure factors of Cu for IAM
calculated by conventional Hartree-Fock method published by Doyle and
Turner in 1968 are shown in Appendix.


(PS: Dear Professor Peter Blaha, sorry for creating a new topic as I think
it is essential to get a new title to highlight my question.)


Many thanks,

Ding



Appendix:


   SIN O/L (A-1)Fg (HF by Wien2k)Fg
(conventional HF)
0.239697 21.680524 22.072255
0.276778 20.373798 20.718111
0.391424 16.675340 16.775797
0.458985 14.774200 14.774574
0.479394 14.245854 14.226832
0.553556 12.514238 12.456392
0.603224 11.519304 11.452868
0.618895 11.232016 11.164372
0.677965 10.257391 10.188971
0.719091 9.673179 9.606391
0.719091 9.673237 9.606391
0.782847 8.903187 8.841178
0.818721 8.533929 8.475735
0.830335 8.423043 8.366426
0.830335 8.422887 8.366426
0.875250 8.031087 7.981109
0.907478 7.781986 7.737600
0.917969 7.706146 7.663635
0.958788 7.432459 7.397940
0.988296 7.253918 7.225266
0.988296 7.253931 7.225266
0.997938 7.198720 7.171950
1.035609 6.996050 6.976545
1.062987 6.860375 6.845835
1.062987 6.860360 6.845835
1.107113 6.658944 6.651488
1.132764 6.549920 6.546141
1.141186 6.515350 6.512588
1.141186 6.515368 6.512588
1.174271 6.384244 6.385065
1.174271 6.384160 6.385065
1.198485 6.292505 6.295471
1.198485 6.292501 6.295471
1.206448 6.263055 6.266599
1.237790 6.149958 6.155421
1.260785 6.069617 6.075993
1.260785 6.069649 6.075993
1.268357 6.043558 6.050177
1.298205 5.942713 5.949832
1.320148 5.870116 5.877303
1.355931 5.754064 5.760846
1.376954 5.686945 5.693291
1.376954 5.686973 5.693291
1.376954 5.686994 5.693291
1.383891 5.664967 5.671122
1.383891 5.664958 5.671122
1.411297 5.578773 5.584057
1.411297 5.578767 5.584057
1.431508 5.515776 5.520329
1.431508 5.515795 5.520329
1.438182 5.495072 5.499365
1.438182 5.495084 5.499365
1.484058 5.353803 5.356224
1.490496 5.334083 5.336260
1.490496 5.334101 5.336260
1.515977 5.256405 5.257531
1.534809 5.199195 5.199620
1.534809 5.199178 5.199620
1.565694 5.105846 5.105151
1.583936 5.050938 5.049644
1.583936 5.050939 5.049644
1.583936 5.050923 5.049644
1.589970 5.032812 5.031332
1.589970 5.032810 5.031332
1.613880 4.961133 4.959005
1.613880 4.961126 4.959005
1.631583 4.908235 4.905707
1.631583 4.908230 4.905707
1.637442 4.890759 4.888117
1.660669 4.821677 4.818620
1.660669 4.821717 4.818620
1.677879 4.770659 4.767386
1.677879 4.770681 4.767386
1.683576 4.753852 4.750474
1.706175 4.687160 4.683641
1.706175 4.687180 4.683641
1.722930 4.637952 4.634358
1.722930 4.637930 4.634358
1.750499 4.557355 4.553785
1.766834 4.509857 4.506361
1.772245 4.494162 4.490703
1.772245 4.494171 4.490703
1.772245 4.494153 4.490703
1.793728 4.432091 4.428816
1.809672 4.386265 4.383169
1.809672 4.386257 4.383169
1.809672 4.386226 4.383169
1.809672 4.386255 4.383169
1.814956 4.371100 4.368098
1.835939 4.311224 4.308525
1.851520 4.267036 4.264582
1.851520 4.267036 4.264582
1.851520 4.267035 4.264582
1.856685 4.252438 4.250074
1.856685 4.252440 4.250074
1.877201 4.194702 4.192722
1.892443 4.152083 4.150417
1.892443 4.152091 4.150417
1.917576 4.082360 4.081232
1.932499 4.041307 4.040501
1.932499 4.041299 4.040501
1.937447 4.027752 4.027053
1.937447 4.027730 4.027053
1.957117 3.974111 3.973890
1.957117 3.974118 3.973890
1.957117 3.974113 3.973890
1.971741 3.934562 3.934673
1.971741 3.934577 3.934673
1.976592 3.921500 3.921725
1.976592 3.921496 3.921725
1.995876 3.869877 3.870538
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Re: [Wien] Installation problem

[Laurence Marks]

Why do you have  -llack_lapw -lblas_lapw -llapack_lapw -lblas_lapw  ? The
"_lapw" at the end is unexpected (almost certainly wrong), and I expect
"lack_" is another typo. Please read the error output yourself!

N.B., you also have a time problem on your cluster which will mess many
things up. Do you have a sys admin or are you doing everything by yourself?

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On Oct 3, 2017 00:46, "Rajneesh Chaurasiya"  wrote:

> Dear Sir,
>
> After your suggestion, error looks like
> While, i alreday installed the lapack in cluster.
>
> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
> sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
> th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
> vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
> workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
> -ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -llack_lapw
> -lblas_lapw -llapack_lapw -lblas_lapw
> /usr/bin/ld: cannot find -llack_lapw
> collect2: ld returned 1 exit status
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/IITJHOME/faculty/phy/am
> beshst/software/Wien2k/SRC_lapw0'
> make: *** [seq] Error 2
> make: Warning: File `Makefile' has modification time 1e+05 s in the future
> make: *** No rule to make target `complex'.  Stop.
> Copying programs
> WARNING: no executable found in SRC_lapw0. Check compile.msg in this
> directory
>
> done.
>
> Compile time errors (if any) were:
> make[1]: *** [lapw0] Error 1
> make: *** [seq] Error 2
> grep: No match.
> grep: No match.
>
>
> Check file   compile.msg   in the corresponding SRC_* directory for the
> compilation log and more info on any compilation problem.
>
>
>
> On Mon, Oct 2, 2017 at 6:29 PM, Rajneesh Chaurasiya  > wrote:
>
>> Dear Wien2k users,
>>
>> I am installing Wien2k 17.1 in cluster using gfortran compiler and when i
>> did the ./siteconfig_lapw but i already installed the lapack and blas.
>>
>> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
>> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
>> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
>> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
>> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
>> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
>> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
>> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
>> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
>> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
>> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
>> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
>> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
>> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
>> sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
>> th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
>> vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
>> workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
>> -ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  llapack_lapw
>> -lblas_lapw -llapack_lapw -lblas_lapw
>> gfortran: llapack_lapw: No such file or directory
>> make[1]: *** [lapw0] Error 1
>> make[1]: Leaving directory `/home/IITJHOME/faculty/phy/am
>> beshst/software/Wien2k/SRC_lapw0'
>> make: *** [seq] Error 2
>> make: