[Wien] Structure problem in NiAs-type
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 also care on the setup that Wien2k uses for hexagonal structures 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 Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "?? [wangjingjing at ciac.jl.cn] Gesendet: Sonntag, 1. Juli 2012 06:06 An: wien Betreff: [Wien] Structure problem in NiAs-type Hi, there! When I tried to calculate some properties about NiAs, there are some problems. (1) I uploaded a NiAs.cif with symmetry (space group P63/mmc, No.194). Everything goes well. Nevertheless, when I uploaded the structure without symmetry, say, space group P1, No. 1, the symmetry found by WIEN is in space group Cmcm, No.63. This is weird. (2) Using the P1 symmetry, I tried to substitute half of the Ni by other atoms, the symmetry found by WIEN is C2/m, No. 12. Then I restart the StructGen. When ?x sgroup -up? is executed, the following message is met, Error lat==HEXAGONAL in det_pgrp() Accuracy problem. Please run with different tolerance (x sgroup -settol .0100) Error lat==HEXAGONAL in det_pgrp() 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /software/wien2k/sgroup -wi NiAs.struct -wo NiAs.struct_sgroup -set-TOL=0.1 failed One the other hand, by using MS, I found the half substituted case is in space group P-3M1, No 164. I think it might be necessary to transfer the internal atomic position to be rhombohedral form. Therefore, I transferred the internal positions. Hexagonal positionrhombohedral position Ni(0 0 0)(0 0 0) Atoms substituted Ni (0 0 0.5)(0.5 0.5 0.5) As (1/3 2/3 0/25) (0.58334 0.58333 0.58333) The two positions (0.5 0.5 0.5) and (0.58333 0.58333 0.58333) turn out to be close to each other, giving RMT as small as 0.5 for As. Could someone help me out? Thanks very much! Wang Jing wangjingjing at ciac.jl.cn ??2012-07-01 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] spin and orbital moments
Dear Gavin,
in case.outputdmup, for instance, I find only this information on angles:
120.0 60.0 angle (M,z), angle (M,x) deg
Here below is a passage where this line comes from:
SUBSTANCE= blebleble
s-o calc. M|| 1.00 1.00 -1.00
LATTICE = P
LATTICE CONSTANTS ARE= 13.6697120 13.6697120 13.6697120
NUMBER OF ATOMS IN UNITCELL = 15
MODE OF CALCULATION IS = RELA
BR1, BR2
0.56295 -0.18765 -0.18765 0.56295 -0.18765 -0.18765
0.0 0.53075 -0.26537 0.0 0.53075 -0.26537
0.0 0.0 0.45964 0.0 0.0 0.45964
alpha test 1.047197551196601.04719755119660
1.04719755119660
SO= T
Spin-polarized + s-o calculation, M|| 1.000 1.000 -1.000
alpha test 1.047197551196601.04719755119660
1.04719755119660
LATTICE:P
alpha test 1.047197551196601.04719755119660
1.04719755119660
120.0 60.0 angle (M,z), angle (M,x) deg
SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM
There is no information on THETA and PHI.
> Do you have a case.outputdm, case.outputdmup, or case.outputdmdn file?
> Can you see if the THETA and PHI is different from that in case.outsymso?
>
> How to explain the 1st iteration ORB005, since sqrt((-0.08361)**2 +
> (-0.01872)**2 + (0.02851)**2) = +0.0903 != -0.06454
Sorry, this is my mistake: what you see is the last iteration. The true
first iteration is
:ORB005: ORBITAL MOMENT: -0.03637 -0.06090 0.04160 PROJECTION ON M -0.08224
For these values, sqrt(x**2 + y**2 + z**2) indeed holds. Then, in the
converged solution the orbital moment deviates from M.
Could it be that something is wrong in the code?
>
> For those angles, I also get 0.927 for SPI005 and -0.06356 for ORB005.
> If THETA and PHI in case.outputdm are slightly different, then both
> calculations could work out.
>
> Kind Regards
>
> On 6/29/2012 7:36 AM, Kateryna Foyevtsova wrote:
>> Dear Gavin,
>>
>> that's the point: sqrt(x**2 + y**2 + z**2) works! I indeed get 1.075
>> when I insert my x, y and z into this equation!
>>
>> >From case.outsymso:
>>
>> THETA, PHI 1.57079632679490 0.955316618124509
>>
>> and using your formula I get 0.927.
>>
>> Bests
>>
>> On 29/06/12 14:49, Gavin Abo wrote:
>>> That should be because the equation is not sqrt(x**2 + y**2 + z**2).
>>>
>>> The equation that it seems to use is
>>> sin(theta)*(cos(phi)*x+sin(phi)*y)+cos(theta)*z for both ORBxxx and
>>> SPIxxx.
>>>
>>> So, sin(theta)*(cos(phi)*0.46560+sin(phi)*0.80642)+cos(theta)*0.53749 =
>>> 1.075 (projection on the M axis).
>>>
>>> What are the values of phi and theta? I believe they are given in
>>> case.outputdm(up/dn). Hopefully the values satisfy the equation, else
>>> I
>>> must have overlooked something.
>>>
>>> On 6/29/2012 1:54 AM, Kateryna Foyevtsova wrote:
Dear Gavin,
thanks a lot for your detailed answer and the very useful links!
If ORBxxx and SPIxxx are in CCS, how to explain the fact that for, eg,
SPI005 in the first iteration
sqrt(0.46560**2 + 0.80642**2 + 0.53749**2) = 1.075
ie, exactly the projection on the M axis. I would not expect that if
0.46560, 0.80642 and 0.53749 were projections on the non-orthogonal
axes. That is for me the hardest thing to understand.
Best regards,
Kateryna
On 29/06/12 04:49, Gavin Abo wrote:
> 1) In which coordinate system are SPI005 and ORB005 given?
>
> In Appendix C (http://www.wien2k.at/reg_user/textbooks/) of "New
> notes
> about Hyperfinefield calculations (ps)", it mentions that the
> subroutine
> /couplx/ (of lapwdm) now calculates matrices of all components of
> spin
> and orbital momentum in the "crystal coordinate system
> (sx,sy,sz,lx,ly,lz)". Therefore, *I believe the x, y, and z values of
> SPIxxx and ORBxxx are also in the crystal coordinate system (CCS),
> while
> the M values ("PROJECTION ON M" values) are parallel to the
> magnetization. *
>
> If your good with reading fortan, you can look into the code. I don't
> full understand what is going on in the code, but I believe the
> "direction to M" (in your case: 1 1 -1) specified in case.inso is
> read
> in SRC_lapwdm/lapwdm.f. Then, the angles theta and phi between the
> "direction to M" and CCS are calculated in SRC_lapwdm/angle.f. Next,
> the
> x, y, and z values of SPIxxx and ORBxxx are calculated in the CCS.
> The
> x, y, and z values are written to case.outputdm(up/dn) and
> case.scfdm(up/dn), while a Cartesian to spherical equation [r =
> sin(theta)*(cos(phi)*x+sin(phi)y)+cos(theta)*z] is used to calculate
> the
> radius (M) using the x, y, and z, theta, and phi values before
> writing
> to the same output files as performed by SRC_lapwdm/output.f.
>
> 2) Why for the first iteration MMI005 is not even roughly eq
[Wien] Wien2k parallel installation
In Linker Flags: 11.1/038 In R_LIB: 11.1/046 Mixing two different versions of the mkl libraries might cause errors. On 7/1/2012 1:49 PM, Kondaiah Samudrala wrote: > Dear all, > > I*am trying to install wien2k (11.0) in complete parallel. In the > installation process , i am using > > compiler :ifort > c-compiler :icc > MPI compiler : mpiifort and the LAPACK and blacs settings are > * > *compiler options, BLAS and LAPACK* > O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -align > -DINTEL_VML -traceback -i8 > -I/opt/intel/Compiler/11.1/038/mkl/include/em64t/ilp64 > -I/opt/intel/Compiler/11.1/038/mkl/include > L Linker Flags:$(FOPT) > -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lguide -pthread > P Preprocessor flags '-DParallel' > R R_LIB (LAPACK+BLAS): -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t > -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide > -pthread > > *configure Parallel execution* > RP RP_LIB(SCALAPACK+PBLAS): > -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t > /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_blas95_ilp64.a > /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_lapack95_ilp64.a > -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_intel_ilp64 > -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -openmp > -lpthread -lm -L/home/gvacrc/fftw/fftw-2.1.5/fftw/.libs -lfftw > -L/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs -lfftw_mpi -lrfftw_mpi > -L/home/gvacrc/fftw/fftw-2.1.5/threads/.libs -lfftw_threads > -lrfftw_threads > FP FPOPT(par.comp.options): $(FOPT) > -I/opt/intel/impi/3.2.1.009/include64 <http://3.2.1.009/include64> > MP MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ > _EXEC_ > > > *while installing i got below error* > > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_f77_mpi.o): > In function `fftwnd_f77_mpi_create_plan_': > fftw_f77_mpi.c:(.text+0xfd): undefined reference to > `fftw_reverse_int_array' > fftw_f77_mpi.c:(.text+0x146): undefined reference to > `fftw_reverse_int_array' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In > function `fftwnd_mpi': > fftwnd_mpi.c:(.text+0x9b): undefined reference to `fftwnd' > fftwnd_mpi.c:(.text+0x147): undefined reference to `fftw' > fftwnd_mpi.c:(.text+0x1c4): undefined reference to `fftwnd' > fftwnd_mpi.c:(.text+0x1fc): undefined reference to `fftw' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In > function `fftwnd_mpi_destroy_plan': > fftwnd_mpi.c:(.text+0x320): undefined reference to `fftwnd_destroy_plan' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In > function `fftwnd_mpi_create_plan': > fftwnd_mpi.c:(.text+0x3dd): undefined reference to `fftw_create_plan' > fftwnd_mpi.c:(.text+0x3f4): undefined reference to `fftwnd_create_plan' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In > function `fftw_mpi': > fftw_mpi.c:(.text+0x2da): undefined reference to `fftw' > fftw_mpi.c:(.text+0x378): undefined reference to `fftw' > fftw_mpi.c:(.text+0x418): undefined reference to `fftw' > fftw_mpi.c:(.text+0x4ab): undefined reference to `fftw' > fftw_mpi.c:(.text+0x52c): undefined reference to `fftw' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o):fftw_mpi.c:(.text+0x585): > > more undefined references to `fftw' follow > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In > function `fftw_mpi_create_plan': > fftw_mpi.c:(.text+0xac4): undefined reference to `fftw_create_plan' > fftw_mpi.c:(.text+0xad4): undefined reference to `fftw_create_plan' > make[1]: *** [lapw0_mpi] Error 1 > make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0' > make: *** [para] Error 2 > > Pls help in this problem > > thanks in advance > > with regards > S.Appalakondaiah > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120701/2093672d/attachment-0001.htm>
[Wien] Wien2k parallel installation
I think you have not correctly installed the fftw libraries. After doing "./configure ; make" it is normal to do "make install". The installation directory is whatever you used when you did the configure (--prefix parameter). This then creates a directory XX where XX is what you used. You can do grep -e "prefix =" Makefile in the directory where fftw is. Below XX should be the three directories include, info and lib, you just use -LXX/lib (not all the different .lib directories) and -lfftw_mpi -lfftw (note the order, it matters) and -IXX/include. (I have an environmental variable FFTW setup, so I just use $(FFTW) in the Wien2k options -- this is more portable if you use different systems.) Please note that you may want to add -DFFTW, I am not certain if this is needed in the version you are using. Hopefully this will solve the problem. If not, did you use icc/ifort to compile fftw? There can be compatibility problems particularly if you used gcc/gfortran. On Sun, Jul 1, 2012 at 2:49 PM, Kondaiah Samudrala wrote: > Dear all, > > I am trying to install wien2k (11.0) in complete parallel. In the > installation process , i am using > > compiler :ifort > c-compiler :icc > MPI compiler : mpiifort and the LAPACK and blacs settings are > > compiler options, BLAS and LAPACK > O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -align > -DINTEL_VML -traceback -i8 > -I/opt/intel/Compiler/11.1/038/mkl/include/em64t/ilp64 > -I/opt/intel/Compiler/11.1/038/mkl/include > L Linker Flags:$(FOPT) > -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lguide -pthread > P Preprocessor flags '-DParallel' > R R_LIB (LAPACK+BLAS): -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t > -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide -pthread > > configure Parallel execution > RP RP_LIB(SCALAPACK+PBLAS): > -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t > /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_blas95_ilp64.a > /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_lapack95_ilp64.a > -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_intel_ilp64 -lmkl_intel_thread > -lmkl_core -lmkl_blacs_intelmpi_ilp64 -openmp -lpthread -lm > -L/home/gvacrc/fftw/fftw-2.1.5/fftw/.libs -lfftw > -L/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs -lfftw_mpi -lrfftw_mpi > -L/home/gvacrc/fftw/fftw-2.1.5/threads/.libs -lfftw_threads -lrfftw_threads > FP FPOPT(par.comp.options): $(FOPT) > -I/opt/intel/impi/3.2.1.009/include64 > MP MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ > _EXEC_ > > > while installing i got below error > > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_f77_mpi.o): In > function `fftwnd_f77_mpi_create_plan_': > fftw_f77_mpi.c:(.text+0xfd): undefined reference to `fftw_reverse_int_array' > fftw_f77_mpi.c:(.text+0x146): undefined reference to > `fftw_reverse_int_array' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In > function `fftwnd_mpi': > fftwnd_mpi.c:(.text+0x9b): undefined reference to `fftwnd' > fftwnd_mpi.c:(.text+0x147): undefined reference to `fftw' > fftwnd_mpi.c:(.text+0x1c4): undefined reference to `fftwnd' > fftwnd_mpi.c:(.text+0x1fc): undefined reference to `fftw' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In > function `fftwnd_mpi_destroy_plan': > fftwnd_mpi.c:(.text+0x320): undefined reference to `fftwnd_destroy_plan' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In > function `fftwnd_mpi_create_plan': > fftwnd_mpi.c:(.text+0x3dd): undefined reference to `fftw_create_plan' > fftwnd_mpi.c:(.text+0x3f4): undefined reference to `fftwnd_create_plan' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In > function `fftw_mpi': > fftw_mpi.c:(.text+0x2da): undefined reference to `fftw' > fftw_mpi.c:(.text+0x378): undefined reference to `fftw' > fftw_mpi.c:(.text+0x418): undefined reference to `fftw' > fftw_mpi.c:(.text+0x4ab): undefined reference to `fftw' > fftw_mpi.c:(.text+0x52c): undefined reference to `fftw' > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o):fftw_mpi.c:(.text+0x585): > more undefined references to `fftw' follow > /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In > function `fftw_mpi_create_plan': > fftw_mpi.c:(.text+0xac4): undefined reference to `fftw_create_plan' > fftw_mpi.c:(.text+0xad4): undefined reference to `fftw_create_plan' > make[1]: *** [lapw0_mpi] Error 1 > make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0' > make: *** [para] Error 2 > > Pls help in this problem > > thanks in advance > > with regards > S.Appalakondaiah > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
[Wien] k points quesion?
Dear All, Thanks a lot! I have used 2*2*2 k sampling in CRYSTAL code for IBZ (including 32 atoms, semiconducter). For your experience, if this number is basic sufficient for semiconducter? The property is converged already. Where I can check the k point number in wien2k? The case.klist is for IBZ or full BZ? All the best Jianping
[Wien] spin and orbital moments
.00 60.00 >>>>>>> >>>>>>> As you see, I set magnetization axis to 1 1 -1, which should be in >>>>>>> terms >>>>>>> of (non-orthogonal) lattice vectors. >>>>>>> With the help of xcrysden and case.outsymso, I can deduce that this >>>>>>> direction corresponds to the 0.577350, 0.816497, 0 direction in >>>>>>> terms of >>>>>>> the cartesian global coordinate system. >>>>>>> >>>>>>> When I converge the electron density with (without using any >>>>>>> previously >>>>>>> converged non-relativistic calculation) >>>>>>> >>>>>>> runsp_lapw -p -orb -so -dm >>>>>>> >>>>>>> I get the following data for the first and the last iteration on one >>>>>>> of >>>>>>> the Mo atoms: >>>>>>> >>>>>>> 1. iteration: >>>>>>> :SPI005: SPIN MOMENT: 0.46560 0.80642 -0.53749 PROJECTION ON M >>>>>>> 1.07518 >>>>>>> :ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M >>>>>>> -0.06454 >>>>>>> :MMI005: MAGNETIC MOMENT IN SPHERE 5=1.86180 >>>>>>> >>>>>>> last iteration (converged solution): >>>>>>> :SPI005: SPIN MOMENT: 0.61653 1.06239 -0.70860 PROJECTION ON M >>>>>>> 1.41804 >>>>>>> :ORB005: ORBITAL MOMENT: -0.08361 -0.01872 0.02851 PROJECTION ON M >>>>>>> -0.06454 >>>>>>> :MMI005: MAGNETIC MOMENT IN SPHERE 5=1.43149 >>>>>>> >>>>>>> Now, I am struggling to understand two things: >>>>>>> 1) In which coordinate system are SPI005 and ORB005 given? >>>>>>> If they were given in the global cartesian coordinate system, they >>>>>>> would >>>>>>> be parallel to 0.577350, 0.816497, 0, but they are not. >>>>>>> >>>>>>> 2) Why for the first iteration MMI005 is not even roughly equal to >>>>>>> SPI005 + ORB005? >>>>>>> >>>>>>> Thank you very much! >>>>>>> Kateryna Foyevtsova >>>>>>> >>>>>>> P.S. When I perform relativistic calculations starting with a >>>>>>> preconverged electron density of the non-relativistic solution I get >>>>>>> the >>>>>>> same final result. >>>>>>> ___ >>>>>>> Wien mailing list >>>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>>>> >>>>>> >>>>>> ___ >>>>>> Wien mailing list >>>>>> Wien at zeus.theochem.tuwien.ac.at >>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> ___ >>>>> Wien mailing list >>>>> Wien at zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> >>>> ___ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> ___ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120701/bedd13b3/attachment.htm>
[Wien] Regarding Wien2k parallel installation
What about CC ? I used (bash) export CC=icc F77=ifort (Note, my mpicc and mpif77 are setup with ifort already.) Then: ./configure CFLAGS=-O2 -xHost -pc80 -no-complex-limited-range -mp1 -prec_div -no-fast-transcendentals -prec-sqrt --enable-mpi --prefix=.. Please note, it is CC and F77 not cc, f77 -- the case matters. You can check in the fftw directory with grep -e "CC " -e "F77 " Makefile Note, if by accident gcc and gfortran get used it is possible that there are issues related to whether there is a "_" added at the end of the name. There was a recent bug in gfortran on this. On Sun, Jul 1, 2012 at 4:44 PM, Kondaiah Samudrala wrote: > > Dear Prof. Laurence Marks. > > thank you for your favorable reply. I checked and followed your > instructions, installed fftw (with prefix and f77=ifort) successfully. Now, > the errors are reduced but my problem is not solved. now the error coming > like this. > > fftw_para.o: In function `exec_fftw_para_': > fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_' > fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_' > fftw_para.o: In function `init_fftw_para_': > fftw_para.F:(.text+0x101): undefined reference to > `fftw3d_f77_mpi_create_plan_' > fftw_para.F:(.text+0x129): undefined reference to > `fftw3d_f77_mpi_create_plan_' > fftw_para.F:(.text+0x14d): undefined reference to > `fftwnd_f77_mpi_local_sizes_' > make[1]: *** [lapw0_mpi] Error 1 > make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0' > make: *** [para] Error 2 > > please help me once again > > with regards > .S.Appalakondaiah -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
[Wien] lapwdm angle.f
Dear Dr. Blaha and developers, Fixes to angle.f in SRC_qtl was reported: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017085.html It suggested changes to the if statements. * IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN* to *IF ((ABS(ALPHA(3)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4)) THEN* and *ELSE IF (ABS(ALPHA(2)-PI/2.d0).GT.1.D-4) THEN* to *ELSE IF ((ABS(ALPHA(2)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4)) THEN* The angle.f in SRC_lapwdm is almost the same. Should these fixes be applied to it too? Can you confirm that the absolute values such as on "ABS(ALPHA(3)-PI/2.d0).GT.1.D-4" are correct? It may be correct, but it looks suspicious to me. The left side argument will always be positive because of the absolute value. Therefore, the if statements may never have a different result (true or false) unless the left argument is almost zero. P.S., Kateryna, your ORBxxx and SPIxxx results might change if a fix is needed. However, that is only if the code needs to select a different set of crystal geometry equations in angle.f for your crystal structure instead of: IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN XA=XMS(1)*AA*SIN(ALPHA(3)) XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2) XC=CC*XMS(3) Kind Regards, Gavin Abo -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120701/1407fe4b/attachment.htm>
[Wien] Structure problem in NiAs-type
Hi, there! When I tried to calculate some properties about NiAs, there are some problems. (1) I uploaded a NiAs.cif with symmetry (space group P63/mmc, No.194). Everything goes well. Nevertheless, when I uploaded the structure without symmetry, say, space group P1, No. 1, the symmetry found by WIEN is in space group Cmcm, No.63. This is weird. (2) Using the P1 symmetry, I tried to substitute half of the Ni by other atoms, the symmetry found by WIEN is C2/m, No. 12. Then I restart the StructGen. When ?x sgroup -up? is executed, the following message is met, Error lat==HEXAGONAL in det_pgrp() Accuracy problem. Please run with different tolerance (x sgroup -settol .0100) Error lat==HEXAGONAL in det_pgrp() 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /software/wien2k/sgroup -wi NiAs.struct -wo NiAs.struct_sgroup -set-TOL=0.1 failed One the other hand, by using MS, I found the half substituted case is in space group P-3M1, No 164. I think it might be necessary to transfer the internal atomic position to be rhombohedral form. Therefore, I transferred the internal positions. Hexagonal positionrhombohedral position Ni(0 0 0)(0 0 0) Atoms substituted Ni (0 0 0.5)(0.5 0.5 0.5) As (1/3 2/3 0/25) (0.58334 0.58333 0.58333) The two positions (0.5 0.5 0.5) and (0.58333 0.58333 0.58333) turn out to be close to each other, giving RMT as small as 0.5 for As. Could someone help me out? Thanks very much! Wang Jing wangjingjing at ciac.jl.cn ??2012-07-01
