[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread Fecher, Gerhard
I was calculating many compounds with non-centrosymmetric structure but did not encounter problems. Did you use a very large number of k-points ? the number of points generated by kgen is, indded, higher for non-centrosymmetric structures May be there was some restriction, but I don't remember.

[Wien] bug for Cs LO ?

2012-02-13 Thread Fecher, Gerhard
By the way, Cs 5p exhibits a nice spin-orbit splitting in all experiments Ciao Gerhard Dr. Gerhard H. Fecher Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-bounces at

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread Fecher, Gerhard
at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Montag, 13. Februar 2012 13:02 An: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Error in BoltzTraP with non-centrosymmetric materials Dear Fecher Gerhard, I appreciate your reply, and it's

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread Fecher, Gerhard
with non-centrosymmetric materials Dear Fecher Gerhard, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file

[Wien] REG: c/a Optimization

2012-02-16 Thread Fecher, Gerhard
This is probably not given in any outputfile, If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a window should be something like (note works only for 5 points, but you may reduce to 5 by deleting or renaming the scf files where the points arer too far away from the

[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

2012-02-17 Thread Fecher, Gerhard
your RMT's are too small, or in other words: youre structure is wrong Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at

[Wien] lda+u calculation

2012-02-17 Thread Fecher, Gerhard
I guess the non-magnetic solution is the one where you started from the converged LDA calculation and the magnetic one is the one where you started with LDA+U from scratch. You did not tell much about the system you are calculating and why you used LDA+U without knowing this, any thing for

[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

2012-02-17 Thread Fecher, Gerhard
could solve it out. Regards Ghimire On Fri, Feb 17, 2012 at 4:18 PM, Fecher, Gerhard fecher at uni-mainz.demailto:fecher at uni-mainz.de wrote: your RMT's are too small, or in other words: youre structure is wrong Ciao Gerhard Dr. Gerhard H. Fecher Institut

[Wien] supercell

2012-02-17 Thread Fecher, Gerhard
There is no general answer for the Heusler compounds (as is also true for all other classes of compounds) but I have some hundred calculations on my computer that show that 2000k points in the full BZ are not enough to have any reliable results for Heusler compounds. Usually you should check

[Wien] EV-GGA reg

2012-11-22 Thread Fecher, Gerhard
and remember that it is not a total energy functional, it is designed for more correct exchange don't use it for structure optimization just to prevent complaints on wrong lattice parameters when using this functional Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I

[Wien] A question regarding magnetic/spin calculation in Wien2k please

2012-03-09 Thread Fecher, Gerhard
and not to forget, if the symmetry of the structure you use does not allow for antiferromagnetism then you will not find it. NOTE: Symmetry is everything Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg

[Wien] the effec of the volume optimization on the magnetic configuration

2012-03-14 Thread Fecher, Gerhard
yes, indeed and the experiment tells that this is right, pressure may change the magnetic state, of course in many cases it needs to be high to change the Volume considerably. Check the literature what happens with the magnetic states under pressure. Ciao Gerhard DEEP THOUGHT in D. Adams;

[Wien] 'Plane waves exhasted' error

2012-03-23 Thread Fecher, Gerhard
Check the precision of some numbers in your 331 struct file ATOM -3: X=0.6000 Y=0.1000 Z=0.5000 may need to be ATOM -3: X=0.5556 Y=0. Z=0.5000 and similar for ATOM -1: X=0.2000 Y=0.1000 Z=0.5000 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers

[Wien] help required

2012-04-08 Thread Fecher, Gerhard
did you give the correct Fermi energy for spaghetti ? did you check e.g. case.scf or shorter case.scf2 whether it reports an insulator behavior and a band gap ? is your DOS Zero or only very small at the Fermi energy ? Ciao Gerhard Dr. Gerhard H. Fecher

[Wien] help required

2012-04-08 Thread Fecher, Gerhard
will be very thankful to you. Best Regards Arqum hashmi From: Fecher, Gerhard fec...@uni-mainz.de To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Sunday, April 8, 2012 4:33 PM Subject: Re: [Wien] help required did you give the correct Fermi energy for spaghetti ? did

[Wien] Re :structure file runs without error on SCF but same structure file gives error on optimization

2012-04-23 Thread Fecher, Gerhard
Better not what atom has a size of 1 Bohr's radius ? Better check youre structure. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

[Wien] Seg Fault during Bandstructure Calculation

2012-04-26 Thread Fecher, Gerhard
also drop the -ip then you may try again with otimization increase from -O0 to -O1 etc... to -O3 I have never seen the ipo warning on PC-Linux using 11.1.084, maybe its a MAC specific problem of the compiler Ciao Gerhard Dr. Gerhard H. Fecher Institut of

[Wien] DOS of isolated H atom

2012-09-10 Thread Fecher, Gerhard
what do you expect when you try to plot the density of states of a single hydrogen atom ? a delta function at -1 Ry ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the

[Wien] Divalent Configuration Error

2012-09-13 Thread Fecher, Gerhard
You did not read or understand the e-mail of Peter What you give is for sure not the case.inst file created by instgen_lapw. Does the error appear with the case.inst file created by instgen_lapw ? If you change the inst file by hand you should know what you are doing otherwise lstart just

[Wien] setrmt_lapw

2012-09-13 Thread Fecher, Gerhard
Dear John I guess the rMTs of Wien2k have not much to do with the rMT you need for LEED as it for example known from Pendry's LEED codes (KKR type) . To calculate the scattering phase shifts you will need to use the complete potential but in Wien you have an interstitial and you don't know

[Wien] Structure problem in NiAs-type

2012-07-01 Thread Fecher, Gerhard
Typical handbook-not-read-error The answer already was given very often in this forum the positions from your cif file are not precise enough 1/3 is not 0. you need to give more digits For high symmetry positions you have the same for other fractions 2/3, 1/7, 5/9 or whatever else Take

[Wien] compilation problem

2012-08-07 Thread Fecher, Gerhard
? Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jameson Maibam [j.maibam_official at yahoo.com] Gesendet: Dienstag, 7. August 2012

[Wien] ERROR: negative position

2012-08-10 Thread Fecher, Gerhard
Check beta check position of ATOM 3 are these correct ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H.

[Wien] Virtual-crystal

2012-08-22 Thread Fecher, Gerhard
x=0.5 of whatever maybe too much for VCA If you change for example the electrons at a transition metal atom, then you should change the number of d electrons in case.inst (they are different for each TM atom, and the occupation of d3/2 and d5/2 depends on kind of atom as well as spin polarised

[Wien] Virtual-crystal

2012-08-22 Thread Fecher, Gerhard
Does it realy work for atoms from different rows as in the Sr-La example, the total energies should be completely different because of the larger number of core electrons I guess the result is not Sr-La but Sr-Y (or Sr - 1/2 Zr, etc. as the kind of atom is not distinguished). Ciao Gerhard DEEP

[Wien] Problems in the 1st step of the SCF cycle of mBj

2012-08-24 Thread Fecher, Gerhard
Gavin is right, COMPLEX(8) is the same as COMPLEX*16 COMPLEX(8) is also the same as DOUBLE COMPLEX (16 bytes, (128 bits)) and fits to REAL(8) (8 bytes, (64 bits)) as it consists of two real 8 bytes numbers Ciao Gerhard Dr. Gerhard H. Fecher Institut of

[Wien] MPI

2013-02-20 Thread Fecher, Gerhard
but you may try it for free http://software.intel.com/en-us/intel-mpi-library-evaluation-options ... if 500$ are an INFINITE barrier Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known

[Wien] Electronic density for a given K point.

2013-02-21 Thread Fecher, Gerhard
Delta is a direction, not a point ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of

[Wien] error in calculation with wien2k

2012-06-26 Thread Fecher, Gerhard
Most probably you may need -L/opt/intel/mkl/9.1.023/lib/em64t also at beginn of the R_LIBS line Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

[Wien] Is there any relationship between DOS(E_F) and conductivity?

2012-06-28 Thread Fecher, Gerhard
Fast answer: compare Fe and Cu and you have it. The conductivity depends not only on the DOS at Ef but also on the setails of the bandstructure. There is no way to compare whether Sodium, Copper, or Gold are more metallic or not. Ciao Gerhard Dr. Gerhard

[Wien] k points quesion?

2012-06-29 Thread Fecher, Gerhard
I do not know too much about Crystal or VASP, but I know that some codes (KKR) use the number of points in the irreducible wedge of the Brillouin zone whereas in kgen of Wien2k you give the number for the full Brillouin zone. In numbers 3000 k points the full zone may become only 150 k points

[Wien] problem with dstart

2013-03-05 Thread Fecher, Gerhard
It also may appear if you use dstart after initso Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher

[Wien] LDA+U problems

2012-12-03 Thread Fecher, Gerhard
why is your atom number negative (-4) ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of

[Wien] Some interesting observation with runsp_lapw -so -orbon Mac OSX

2012-12-24 Thread Fecher, Gerhard
why to use old fashioned Fortran features why not try INQUIRE ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at

[Wien] SCF calculation with noncentrosymmetric materials

2012-05-29 Thread Fecher, Gerhard
Dear Peter, but the problem with the case.rsp exists with initso and spinpolarized cases this does for example not allow to do a volume optimization in a straight forward way I recocnized that some time ago but had no time to go into the detail it would be helpful if initso would also change the

[Wien] Ghost Bands in Slab Calculation

2012-10-02 Thread Fecher, Gerhard
Ask Leslie what i tought her about 2/3 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of

[Wien] Help regarding wien2k

2012-10-12 Thread Fecher, Gerhard
whatever you did, it seems you calculated for one volume only Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr.

Re: [Wien] wien2wannier error

2013-06-13 Thread Fecher, Gerhard
Dear Oleg, this is concerning your PS. Recently I was playing with BerryPI and realizd that not all Versions work together straight forward. The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12 one thing was that one of the routines was looking for

Re: [Wien] wien2k help

2013-06-13 Thread Fecher, Gerhard
I guess it is not needed to change the standard fortran behavior of integer, real, or complex etc but one may like to tell the compiler to make code for 64 bit machines instead of 32 bit Intel says -m64 Tells the compiler to generate code for Intel® 64 architecture Ciao Gerhard

Re: [Wien] Why unit cell energy is same on increasing pressure ? and Band gap problem with pressure.

2013-06-21 Thread Fecher, Gerhard
Your lowest energy is at 10GPa, But the energy from the Birch Murnagham fit should be lowest at 0GPa Or was there some typo in the table, or did you use different functionals to compare the energies Note that you should not compare total enegies from mBJ and/or LDA+U with different size of U

Re: [Wien] XMCD for Mn

2013-07-15 Thread Fecher, Gerhard
You have to couple the core hole with the open 3d shell, that is not possible with Wien, and I guess in none of the DFT codes. Check the work of Thole, van der Laan, de Groot (just search for them on Phys Rev) to learn about multipletts, then you will figure out what is going on in the

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Fecher, Gerhard
-orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something

[Wien] Small structure issue

2013-08-05 Thread Fecher, Gerhard
I realized that a new structure file is not always accepted during initialization with w2web (also batch initialisation) It seems the old case.structure_st is used. Problem: one might have a small typo in the structure (one position with wrong decimal place, or changing the atom and forgetting

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

2013-08-16 Thread Fecher, Gerhard
How well are youre charges converged ? (see e.g. in the dayfile) In Force optimization the charge convergence is most probably better then in youre regular calculation? Did you use -cc = 0.0001 or something like that. A moment of -0.00168 uB is essentially Zero. Are youre MMI in the same order ?

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

2013-08-16 Thread Fecher, Gerhard
All what one sees from the total magnetic moment and the MMI's is numerical noise This means all moments are ZERO and you do not have any magnetic order. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

2013-08-22 Thread Fecher, Gerhard
I would say, you can not draw any conclusion from those numbers without knowledge what atoms that are and without knowledge about the number of k points, and number of plane waves, and other things. Is it really converged, also with respect to those things ? Sometimes a lot of nearly nothing

Re: [Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run

2013-09-05 Thread Fecher, Gerhard
For a single impurity you have a highly symmetric system, but it seems you did not make use of it for unknown reason, did you check that all resulting quantities fullfill the correct symmetry requirements. For Example: The impurity Si atom has 8 Fe atoms as nearest neighbours, are the forces

Re: [Wien] (no subject)

2013-09-08 Thread Fecher, Gerhard
The answer is 42 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical

Re: [Wien] DOS for FSM calc - problem

2013-10-11 Thread Fecher, Gerhard
If you like to have a correct density of states and a magnetic moment of 6 muB as found in the experiment for Co2FeSi then you may better use one of the hybrid functionals e.g. PBE0 about b) What is the meaning of two different Fermi energies ? I know that there was a paper published about

Re: [Wien] valence bands touch fermi level in half-metallic heusler alloys

2013-10-28 Thread Fecher, Gerhard
why do you expect a problem ? what compound ? did you check the literature ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

Re: [Wien] help for dstart error

2013-10-29 Thread Fecher, Gerhard
Your second atom has RMT=0.0200 must be a very very small atom seems youre structure file is wrong, you need to correct it Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the

Re: [Wien] (no subject)

2013-10-29 Thread Fecher, Gerhard
Your result should be correct, Co2CrGa is not a type I half metal, see the article: Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds H C Kandpal, G H Fecher, and C Felser; J. Phys. D: Appl. Phys. 40 (2007) 1507–1523 or the textbook

Re: [Wien] Mixed spin dosplot

2013-11-18 Thread Fecher, Gerhard
Total DOS = UP DOS + DN DOS, isn't it. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of

Re: [Wien] Virtual Crystal Approximation

2013-12-11 Thread Fecher, Gerhard
If you change Z of (the atom you initially named) W by one, that is from 74 to 75, then you have Re but NOT W ! Wien does not care how you name an atom but only the number of Z matters and Z=75 is definitely not longer tungsten. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the

Re: [Wien] Slab symmetry with SOC

2013-12-13 Thread Fecher, Gerhard
SO has no inversion symmetry Think about the spin when you apply an inversion. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

Re: [Wien] Slab symmetry with SOC

2013-12-13 Thread Fecher, Gerhard
Do you like to have the spin with opposite directions on both sides of your slab ? A horizontal mirror plane will not change the spin, but vertical mirror planes change its sign. You should look to a formal book on symmetry to know what is going on, don't use handwaving arguments. The

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Fecher, Gerhard
The Te (prototype Se,hP3,152) structure has the Pearsonsymbol hP3 but the structure file contains 6 atoms, the Wyckoff position is 3a and that has a multiplicity of 3 and not of 6. I guess the z-parameter or anything else is wrong with the structure that is most probably not a bug in the program

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Fecher, Gerhard
an array that goes out of bounds). I will send a patch to Peter for him to check. On Wed, Feb 5, 2014 at 10:48 AM, Fecher, Gerhard fec...@uni-mainz.de wrote: The Te (prototype Se,hP3,152) structure has the Pearsonsymbol hP3 but the structure file contains 6 atoms, the Wyckoff position is 3a

Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry

2014-04-23 Thread Fecher, Gerhard
Possible reasons: bug in some older version and/or a mistake made in one of the input files caused by a handbook not read error. Note: only the Bi atoms (atoms 2 and 3, but not 1, 4, 5, 6) are in positions without free parameters where the forces have to be zero by symmetry. Seems that in

Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry

2014-04-23 Thread Fecher, Gerhard
but still the line P6 4_P21/n is wrong either 14_P21/n (sgroup - 14 P21/c) or 4_P21, these two things are not the same ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never

Re: [Wien] Reg: AFM structure in 111, 110 and 100

2014-06-01 Thread Fecher, Gerhard
Everything is well described in literature, check for example the landolt-börnstein chapters about the Heusler compounds There you will find all possible different AFM setups. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with

Re: [Wien] why there is no case.in1c and case.in2c ?

2014-06-06 Thread Fecher, Gerhard
If there are no in1c, in2c etc files after the initialisation then the structure has most probably an inversion center and does not need a complex calculation or something else went wrong during initialisation and the creation of the in1, in2 etc files was not even started. In my experience

Re: [Wien] questions

2014-07-04 Thread Fecher, Gerhard
Google elastic constants Wien2k Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic

Re: [Wien] ifort compiler options

2014-08-06 Thread Fecher, Gerhard
Maybe try also: -fltconsistency and / or -fp-model strict (or -fp-model precise might be enough) I don't have all switches at hand, but there are more about floating point operations found in the manual of the compiler The warning of INTELL is: Note The options set by the O option may change

Re: [Wien] (no subject)

2014-08-29 Thread Fecher, Gerhard
Please set-up youre e-mail programm that it does not send the same e-mail mor than one time Thank you very much Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

Re: [Wien] wien2k_12 setup settings

2014-08-30 Thread Fecher, Gerhard
I don't see what the problem should be, There are indeed directories that do not contain a Makefile.orig because it is not needed in that directory. Do you have any errors when compiling the programs ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the

Re: [Wien] Calculation about the effect of external magnetic field

2014-09-02 Thread Fecher, Gerhard
How strong was the field ? If you have a magnetic material saturated (say Fe at about 2.2. mu_B, I guess that's what you have already without magnetic field), what changes do you expect when you apply a magnetic field on top of the saturation ? Application of a magnetic field in the

Re: [Wien] Calculation about the effect of external magnetic field

2014-09-05 Thread Fecher, Gerhard
It adds a potebntial to thE Hamiltonian see page 101 of the manual Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr.

[Wien] Syntax ERROR in WIEN2k_14 ??

2014-09-12 Thread Fecher, Gerhard
To whom it concerns, The following error occurs when using composer XE 2013.5.192 Compile time errors (if any) were: SRC_lapwso/compile.msg:lap_bp.f(575): error #5082: Syntax error, found IDENTIFIER 'LOCAL' when expecting one of: ( % [ : . = = SRC_lapwso/compile.msg:lap_bp.f(4656): error #5082:

Re: [Wien] Syntax ERROR in WIEN2k_14 ??

2014-09-12 Thread Fecher, Gerhard
suggest to put another ! in front: !!$ DOACROSS Local ... Please let me know if this fixes the problem. On 09/12/2014 09:33 AM, Fecher, Gerhard wrote: To whom it concerns, The following error occurs when using composer XE 2013.5.192 Compile time errors (if any) were: SRC_lapwso

[Wien] Small issue in W2WEB of WIEN2k_14

2014-09-12 Thread Fecher, Gerhard
Hi Peter under Tasks DOS is a new field OPTIONS in Edit case.in1 it does not recognize a complex case it searches for in1 and not for in1c the result for a complex case is System Error Can't read file //home/someone/Wien2k/case/case.in1. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers

Re: [Wien] Small issue in W2WEB of WIEN2k_14

2014-09-15 Thread Fecher, Gerhard
2014 16:38 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Small issue in W2WEB of WIEN2k_14 I can verify this bug: Fix: In SRC_w2web/htdocs/exec modify in dos.pl and optic.pl all: CASE.in1$compl intoCASE.in1$filec (3 changes in the file). On 09/12/2014 04:19 PM, Fecher

[Wien] Spin-Orbit compatibility - problem in WIEN2k_14

2014-09-17 Thread Fecher, Gerhard
Hallo Peter, it is me again, The following error appears when I run a spin orbit calculation (not spin polarized, simple fcc Pt) for an old case that was already converged using Wien2k_11 or _13: LAPWSO END forrtl: severe (24): end-of-file during read, unit 1001, file

Re: [Wien] Spin-Orbit compatibility - problem in WIEN2k_14

2014-09-17 Thread Fecher, Gerhard
(or the scfmonitor on the command line) will not work properly with old scf-files. Am 17.09.2014 10:10, schrieb Fecher, Gerhard: Hallo Peter, it is me again, The following error appears when I run a spin orbit calculation (not spin polarized, simple fcc Pt) for an old case that was already

Re: [Wien] Spin-Orbit compatibility - problem in WIEN2k_14

2014-09-18 Thread Fecher, Gerhard
of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Fecher, Gerhard [fec...@uni-mainz.de] Gesendet: Mittwoch, 17. September 2014 18:40 An: A Mailing list for WIEN2k users Betreff

Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

2014-12-03 Thread Fecher, Gerhard
The 12 atoms cell is obviously not the P 1 (space group 1) but P m (space group 6) cell I do not know why the supercell program keeps mirror operations. Is there a wanted or necessary reason for this behaviour ? It is easy to check that the P 1 cell contains 16 atoms (sgroup finds F m-3m with

Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

2014-12-05 Thread Fecher, Gerhard
Yes, if you use the cell with 12 (NONEQUIV.ATOMS !) and split the position of one of the Fe atoms it's ok thus you can move one of the V, AL and Fe atoms each independent of their equilibrium positions In the same way you may split the position of one of the Fe atoms in the larger supercells.

Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

2014-12-05 Thread Fecher, Gerhard
I am not familar with VASP and this is the Wien2k Forum here, but I know that there is no need to give the name of the atoms in POSCAR the line 16 16 16 means 16 atoms of the first kind 16 of the scond and 16 of the third and there are 3 times 16 positions in the list and the lattice is cubic

Re: [Wien] Bad RMT

2014-12-10 Thread Fecher, Gerhard
Dear Laurence, I strongly disagree, not the rmt is wrong, the structure is wrong ! If there is a warning then the next 10 % of questions will be why? However, if the people don't see that the RMT is that small why do you expect they will see any warning. Ciao Gerhard DEEP THOUGHT in D. Adams;

[Wien] save_lapw and optimize script

2014-12-15 Thread Fecher, Gerhard
To whom it concerns, I was just doing a volume optimization when I use the -o switch only the clm, scf, and struct files are saved but when I use the -o and -f switches, all input files are also saved (behaves like the new version) is this wanted ? I guess not, because in volume or

Re: [Wien] save_lapw and optimize script

2014-12-15 Thread Fecher, Gerhard
von Fecher, Gerhard [fec...@uni-mainz.de] Gesendet: Montag, 15. Dezember 2014 12:32 An: A Mailing list for WIEN2k users Betreff: [Wien] save_lapw and optimize script To whom it concerns, I was just doing a volume optimization when I use the -o switch only the clm, scf, and struct files

Re: [Wien] Magic angle for different edges in a sample

2014-12-16 Thread Fecher, Gerhard
that gives rise to the orientation-independent spectrum. From: Fecher, Gerhard fec...@uni-mainz.de To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, December 15, 2014 11:27 PM Subject: Re: [Wien] Magic angle for different edges

Re: [Wien] Convergence problem

2015-01-02 Thread Fecher, Gerhard
Maybe this paper also helps K. Lejaeghere, V. Van Speybroeck G. Van Oost, and S. Cottenier Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals Critical Reviews in Solid State and Materials Sciences, 39:1–24, 2014 DOI:

Re: [Wien] Error in compiling mpi-parallel version

2015-01-09 Thread Fecher, Gerhard
Dear Fermin, The error message tells you that the line integer(), value :: comm has a syntax error, the compiler tells you in which line of what file (check the Fortran manual ) I guess it should be integer(4), value :: comm or integer*4, value :: comm or simply integer,

Re: [Wien] Error in compiling mpi-parallel version

2015-01-09 Thread Fecher, Gerhard
It seems that version 3.3.2 uses integer, value :: comm and 3.3.3 integer(C_INT32_T), value :: comm if mixing the versions then the kind C_INT32_T may not be defined Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with

Re: [Wien] Fw: NN error during initialization

2015-03-22 Thread Fecher, Gerhard
correct your structure file it seemsto be wrong you have at least 2 atoms at the same position Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

Re: [Wien] Fermi level

2015-04-20 Thread Fecher, Gerhard
The Fermi energy is by definition the energy of the highest occupied state at 0K ... and it is important ! For other details, please read the various posts in the mailing list. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with

Re: [Wien] U , J and effective U

2015-04-29 Thread Fecher, Gerhard
Please read the review by Anisimov et al. : J. Phys.: Condens. Matter 9 (1997) 767 or some of his original works Phys Rev B 43 1991 7570 Phys Rev B 44 1991 943 btw: the Coulomb interaction does not depend on the spin, indeed. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the

Re: [Wien] Position of Atoms in AFM calculation.

2015-04-30 Thread Fecher, Gerhard
No. its wrong now you have Dy2PdBi instead of DyPdBi you need to make a suitable supercell, or use a P instead of a F cell and distinguish the Dy atoms in a suitable way such that you can set spins of opposite direction you also will need LDA+U, otherwise the Nd 4f states will appear at the

Re: [Wien] Position of Atoms in AFM calculation.

2015-05-01 Thread Fecher, Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Ciao Gerhard ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Position of Atoms in AFM calculation.

2015-05-01 Thread Fecher, Gerhard
this difference does not make a difference, since Bi is magnetically neutral. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Fecher, Gerhard fec...@uni-mainz.de Enviado

Re: [Wien] Position of Atoms in AFM calculation.

2015-05-06 Thread Fecher, Gerhard
It seems that this is simply a structure in space group P1 (1) but why not using a structure with higher symmetry for an afm calculation ? As I told already before, the symmetry will depend on for what type of AFM order you like to calculate. Some time ago, Pablo gave already a struct file in a

Re: [Wien] Physical significance of magnetization direction with -so

2015-05-03 Thread Fecher, Gerhard
The results should depend, indeed. they give you for example the difference between easy (lowest energy) and hard (highest energy) direction. From the different total energies for different directions you find the anisotropy energies, see textbooks on magnetism by Coey or Getzlaff. It may need

Re: [Wien] Physical significance of magnetization direction with -so

2015-05-03 Thread Fecher, Gerhard
direction with -so For a ferromagnetic material, Ok, but for AFM or a non magnetic insulator that does not feel right. On May 3, 2015 2:19 PM, Fecher, Gerhard fec...@uni-mainz.demailto:fec...@uni-mainz.de wrote: The results should depend, indeed. they give you for example the difference between

Re: [Wien] Checking the effect of pressure on the bandstructure

2015-05-07 Thread Fecher, Gerhard
Hi Amit You may calculate the single crystal elastic constants (sub-programs and scripts are available in Wien2k) to find out how the lattice parameters change under pressure. If you apply pressure along some axis c, the remaining two axes a and b will also change, usually become larger, only

Re: [Wien] how to generate supercell of 14 atoms

2015-04-13 Thread Fecher, Gerhard
Hmm, if the primitive cell contains 7 atoms then Wien2k can not produce a supercell that contains only 6 atoms. Either the structure is wrong or the number of atoms in the initial and/or supercell was counted wrong A cell doubled in one or 2 directions may not be enough to model correctly a

Re: [Wien] Elast for magnetic material

2015-08-18 Thread Fecher, Gerhard
Depends, do you lilke to calculate for above or below the Curie temperature ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

Re: [Wien] elast for magnetic material + curie temp

2015-08-20 Thread Fecher, Gerhard
What does it mean we are able to predict them as spintronic ? There is nothing to predict a material as spintronic, maybe they are some ferromagnets, ferrimagnets, antiferromagnets, or otherspecial cases of magnetism that you can predict. If you like to predict something for ambient conditions

Re: [Wien] Reconstructed Si 100 surface

2015-07-27 Thread Fecher, Gerhard
Google p 2x1 reconstruction However, I strongly suggest that you read some textbook on surface science, whithout knowledge what the surface reconstruction means, it does not make sense to calculate anything Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the

Re: [Wien] Wien2k installation problem

2015-07-16 Thread Fecher, Gerhard
Dear Shamik, - what main processor does your computer have ? (It cannot be XEON PHI as this is a co-processor on some extra card) - if you compile for the XEON Phi, Wien2k will most probably not work on the main processor of your computer that is, if you compile it native for the PHI then

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