Re: [Wien] Zn K-edge with QTL-B Error and Select error
Why don't you run with the WIEN2k-defaults and a core separation energy of -6.0 ??? From your scf files we can see that your setup includes the 3p states as valence (and maybe at some time even the 3s state, which should be around -9 Ry is included as LO). :E1_0001: E( 1)=0.6000 APW+lo :E1_0001: E( 1)= -0.0867 E(BOTTOM)= -1.098 E(TOP)=0.925 2 3 662 LOCAL ORBITAL Of course one can do this, but then you have to make sure that the 3p LO-energy is always at very low energy (around -8 and -4 Ry), but as you can see above, you have it at -0.08 Ry, which means that you lost the 3p state during scf (check your scf file at which iteration you lost the l=1 LO energy parameter at very low energies). This can happen for instance because in one scf-cycle the 3p states got lower than your EMIN (case.in1c), because due to the core hole all states on that atom will shift to even lower energies or the automatic search with the default starting energy found first the 4p instead of the 3p resonance due to a large oszillation during scf, or -most likely- because you used -in1new. In essence: a) I suggest to use the defaults in wien2k. b) If you want to include the 3p states, make sure that in your scf file you find in every iteration (BEFORE some QTL-B error occurs !!) an 3p energy parameter at VERY low energies (maybe -3 to -6 Ry). Lower EMAX in case.in1c and maybe even set the E-p-LO parameter to a more negative value. c) NEVER USE -in1new, unless you know exactly what you are doing. In particular when larger scf-oszillations occur, -in1new may loose a deep semicore state. -in1new should eventually only be used once you are converged and found out that the optimal E-parameters where not found automatically for some shallow semicore-states (and small sphere-sizes). d) I hope you have compensated the missing core-electron by increasing NE in case.in2c or added a background charge in case.inm ?? !! --- You also sent a case.in1c file for the 0.3-core hole, and say it worked. However, I can see that this calculation is for sure totally wrong, even if no QTL-B error occured (which I wonder very much !) case.in1cnew for corehole 0.3--- WFFIL EF=-.15129 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT -.35129 6 0 global e-param with N other choices, napw 0 -0.618 0.000 CONT 1 0 -1.199 0.000 CONT 1 1 -0.469 0.000 CONT 1 1 -6.338 0.001 STOP 1 2 -0.557 0.000 CONT 1 2 -0.874 0.000 CONT 1 EF must not be negative for a reasonable bulk-simulation (only for surfaces, ...) The L=1 -LO at -6.33 is ok, but the L=0 and L=2 -LOs MUST NOT be so close in energy to the corresponding APW-energies. I want to calculate _Zn K-edge_ ELNES of the *_ZnS (both bulk and nanosheet)_* For the scf of bulk (without supercell), I have no problem. The scf run successfully. When I want to use core-hole approximation (for *Zn 1s ELNES*) in the both bulk and nano-sheet supercells of *ZnS*, the L2main - QTL-B Error (and sometimes select error) appears for both calculations. All recommendations about solving this error listed in mailing list and FAQ could not solve this error in my case!!! Such as reducing the mixing factor, removing the local orbital in zno.in1c, or using the switch -in1new. It is worthwhile to mention that a similar error occurred for *Zn K-edge* in supercell of the bulk of *ZnO*, already. I removed it by setting the separation energy between core and valence states to *-6.4 Ryd*. This setting results to change the basis set in the ZnO.in1c. But, this solution did not work for *ZnS ELNES (in both bulk and nanosheet supercells)*. By attention to the WIEN2k-FAQ: QTL-B page, seems that error is concerned to the Zn atom that I want to calculate its ELNES!! It is obvious in the case.scf1 (bold line): -- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1 :e__0001: OVERALL ENERGY PARAMETER IS0.6000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)=0.6000 APW+lo :E1_0001: E( 1)= -0.0867 E(BOTTOM)= -1.098 E(TOP)=0.925 2 3 662 LOCAL ORBITAL *:E2_0001: E( 2)=0.6000 E(BOTTOM)=0.196 E(TOP)= -200.000 1 -1 97* APW+lo :E0_0001: E( 0)=0.6000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn2 :e__0002: OVERALL ENERGY PARAMETER IS0.6000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)=0.6000 APW+lo :E1_0002: E( 1)= -5.5814 E(BOTTOM)= -5.588 E(TOP)= -5.575 2 2 116 LOCAL ORBITAL :E2_0002: E( 2)= -0.2284 E(BOTTOM)= -0.348 E(TOP)= -0.109 0 0 182 APW+lo :E0_0002: E( 0)=0.6000 APW+lo --- I list
[Wien] semicore band range too large
Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume. I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry.Please help me for this error. Best RegardsLeyla ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] doping
Dear all I'm working in magnetic alloy.I want to doping Co1-xFex with VCA approximation,I changed struct,in2,inst.How do I change in inst file's Co for x=0.5? inst file for Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N inst file for Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.5 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.5 N Best wishesLeyla ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] semicore band range too large
Use sphere sizes as determined by our setrmt utility. On 10/08/2014 10:05 AM, Mh Mi wrote: Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga. When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume. I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry. Please help me for this error. Best Regards Leyla ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] doping
a) You don't need to modify case.inst. Do a normal initialization without VCA, and before the scf cycle change Z in struct and eventually NE in in2 file. b) FeCo is a particular BAD example for VCA (see the Magnetism lecture by K.Schwarz on our workshop programs). VCA works only if you modify an element which just donates all its valence electrons to the rest of the system (maybe Sr/La in some La-TM-oxide), ... Do supercells as alternative. On 10/08/2014 10:22 AM, Mh Mi wrote: Dear all I'm working in magnetic alloy. I want to doping Co1-xFex with VCA approximation,I changed struct,in2,inst. How do I change in inst file's Co for x=0.5? inst file for Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N inst file for Fe Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.5 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,0.5 N Best wishes Leyla ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] semicore
Dear Dr.Balaha Now,I used from reduce RMTs by 5% ,but that problem not fixed.Ni,Co=2.17a.u. and Ga=2.12a.u.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] semicore
It happens again at the second volume ??? And you restarted from the beginning ?? Are your volume-steps sp large that the extrapolation does not work anymore ? In the worst case, you have to activate thex dstart lines and comment the clmextrapol lines in optimize.job. On 10/08/2014 11:35 AM, Mh Mi wrote: Dear Dr.Balaha Now,I used from reduce RMTs by 5% ,but that problem not fixed*.* *Ni,Co=2.17a.u. and Ga=2.12a.u.* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] hi
hi Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Zn K-edge with QTL-B Error and Select error
I ran the core-hole with your 3x3x3 supercell. You are right, the default input would fail. The reason is very simple: it cannot find the 3d-energy parameters anymore, since the E-top/E-bottom is searched starting with 0.3 Ry. However, due to the hole, the 3d states of this Zn atom go down to up to -2.5 Ry and then the search algorithm does not find it, because it hits first the upper search limit. grep :E2_0001: *scf :E2_0001: E( 2)= -0.1249 E(BOTTOM)= -0.273 E(TOP)=0.023 0 1 217 :E2_0001: E( 2)= -0.2341 E(BOTTOM)= -0.371 E(TOP)= -0.097 0 1 205 :E2_0001: E( 2)= -0.5104 E(BOTTOM)= -0.625 E(TOP)= -0.396 0 1 173 :E2_0001: E( 2)= -2.6164 E(BOTTOM)= -2.647 E(TOP)= -2.586 0 0 229 Here it would fail with the default input and find no E-top/bottom, sets E-3d at EF and gets ghostbands (after a couple of iterations), --- The fix is quite easy: After initialization edit case.in1 and change for the first atom the l=2 energy-line from 0.3 to: 2 -1.30 0.005 CONT 1 With this change it always finds the 3d-energy-parameters and converges smoothly. PS: You always said: it stops with QTL-B error, but you NEVER showed the end of the case.output2up/dn files. There it should tell you that atom=1, l=2 is the problem. You just showed some modified in1 file, which was finally completely wrong. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Zn K-edge with QTL-B Error and Select error
Dear Dr. Blaha You are right. I had loss the 'main problem'. Your guidance helped me very nice.Thank you very very much. The best for you.Hajar From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, October 8, 2014 8:26 AM Subject: Re: [Wien] Zn K-edge with QTL-B Error and Select error I ran the core-hole with your 3x3x3 supercell. You are right, the default input would fail. The reason is very simple: it cannot find the 3d-energy parameters anymore, since the E-top/E-bottom is searched starting with 0.3 Ry. However, due to the hole, the 3d states of this Zn atom go down to up to -2.5 Ry and then the search algorithm does not find it, because it hits first the upper search limit. grep :E2_0001: *scf :E2_0001: E( 2)= -0.1249 E(BOTTOM)= -0.273 E(TOP)= 0.023 0 1 217 :E2_0001: E( 2)= -0.2341 E(BOTTOM)= -0.371 E(TOP)= -0.097 0 1 205 :E2_0001: E( 2)= -0.5104 E(BOTTOM)= -0.625 E(TOP)= -0.396 0 1 173 :E2_0001: E( 2)= -2.6164 E(BOTTOM)= -2.647 E(TOP)= -2.586 0 0 229 Here it would fail with the default input and find no E-top/bottom, sets E-3d at EF and gets ghostbands (after a couple of iterations), --- The fix is quite easy: After initialization edit case.in1 and change for the first atom the l=2 energy-line from 0.3 to: 2 -1.30 0.005 CONT 1 With this change it always finds the 3d-energy-parameters and converges smoothly. PS: You always said: it stops with QTL-B error, but you NEVER showed the end of the case.output2up/dn files. There it should tell you that atom=1, l=2 is the problem. You just showed some modified in1 file, which was finally completely wrong. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] errors in lapw0 and lapw1 - parallel mode compilation
Dear Wien2k users, I'm having problems during compilation of lapw0 and lapw1 in parallel mode. As you can see below there are errors in incompatibility with 32bit, but I installed the ifort (intel composer xe 2013 sp1) compiler in 64 bit. *My settings:* *MKLROOT=/opt/intel/composer_xe_2013_sp1.2.144/mkl * *MKL_TARGET_ARCH=intel64 * *Compiler options: -I$(MKLROOT)/include -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io * *F FFTW options: -DFFTW3 -I/opt/fftw3/include * *L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/intel64 -pthread * *P Preprocessor flags '-DParallel' * *R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread * *FL FFTW_LIBS: /opt/fftw3/lib/libfftw3_mpi.a /opt/fftw3/lib/libfftw3.a * *RP RP_LIB(SCALAPACK+PBLAS): $(MKLROOT)/lib/mic/libmkl_scalapack_lp64.a -Wl,--start-group $(MKLROOT)/lib/mic/libmkl_intel_lp64.a $(MKLROOT)/lib/mic/libmkl_core.a $(MKLROOT)/lib/mic/libmkl_sequential.a -Wl,--end-group $(MKLROOT)/lib/mic/libmkl_blacs_intelmpi_lp64.a -lpthread -lm* *FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io * *MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ * *Compile Errors:* *Compile time errors (if any) were: * *SRC_lapw0/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(dftierrorclass_lp64.o)' is incompatible with i386:x86-64 output * *SRC_lapw0/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(dfti_error_class_external.o)' is incompatible with i386:x86-64 output * *SRC_lapw0/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(_knc_transfer_ipp_mkl_error.o)' is incompatible with i386:x86-64 output * *SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1 * *SRC_lapw0/compile.msg:make: *** [para] Error 2 * *SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(vml_error_iface.o)' is incompatible with i386:x86-64 output * *SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(vml_errors.o)' is incompatible with i386:x86-64 output * *SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1 * *SRC_lapw1/compile.msg:make: *** [rp] Error 2 * *SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(vml_error_iface.o)' is incompatible with i386:x86-64 output * *SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(vml_errors.o)' is incompatible with i386:x86-64 output * *SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1 * *SRC_lapw1/compile.msg:make: *** [cp] Error 2 * I had those messages to: *fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_': * *fft_modules.F:(.text+0x41): undefined reference to `fftw_mpi_init' * *fft_modules.F:(.text+0xbe): undefined reference to `fftw_mpi_local_size_3d_f03' * *fft_modules.F:(.text+0xcd): undefined reference to `fftw_alloc_complex' * *fft_modules.o: In function `fftw_parallel_mp_c3fft_': * *fft_modules.F:(.text+0x11d4): undefined reference to `fftw_mpi_execute_dft' * *fft_modules.F:(.text+0x2523): undefined reference to `fftw_mpi_execute_dft' * *fft_modules.F:(.text+0x46f1): undefined reference to `fftw_mpi_plan_dft_3d_f03' * *fft_modules.F:(.text+0x5195): undefined reference to `fftw_mpi_plan_dft_3d_f03' * *ld: /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(_knc_Iotensor.o)(.text+0xb99): unresolvable R_X86_64_PLT32 relocation against symbol `fflush@@GLIBC_2.2.5' * *ld: final link failed: Nonrepresentable section on output * *make[1]: *** [lapw0_mpi] Error 1 * *make[1]: Leaving directory `/home/yhattori/WIEN2k_13/SRC_lapw0' * *make: *** [para] Error 2 * *Copying programs * *SRC_lapw0/lapw0 * *done. * For fftw3 (3.3.3) installation I used configure --prefix=/opt/fftw3 FC=ifort –enable-mpi I've looked in the mailing list but I couldn't find a solution. All help would be appreciated. Yocefu Hattori. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] errors in lapw0 and lapw1 - parallel mode compilation
Google found some info here: https://software.intel.com/en-us/forums/topic/485528 You are mixing MKL libraries for the x86-64 target in R_LIB with MKL libraries targeting the Intel Phi (MIC) co-processor in RP_LIB (those in $MKLROOT/lib/mic/). Are you really targeting the Intel Phi co-processor? If not, you need to remove /mic/ from your RP_LIB library paths. If yes, I suspect you need to make use of the MKL link line advisor (https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor) to set some more options (there is at least a -mmic compiler directive that you would need to set). -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at Office: +43 (1) 58801-165304 Scheduling: http://doodle.com/eamon.mcdermott On October 9, 2014 at 5:44:34 AM, Yocefu Hattori (yhattor...@gmail.commailto:yhattor...@gmail.com) wrote: Dear Wien2k users, I'm having problems during compilation of lapw0 and lapw1 in parallel mode. As you can see below there are errors in incompatibility with 32bit, but I installed the ifort (intel composer xe 2013 sp1) compiler in 64 bit. My settings: MKLROOT=/opt/intel/composer_xe_2013_sp1.2.144/mkl MKL_TARGET_ARCH=intel64 Compiler options: -I$(MKLROOT)/include -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io F FFTW options: -DFFTW3 -I/opt/fftw3/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/intel64 -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread FL FFTW_LIBS: /opt/fftw3/lib/libfftw3_mpi.a /opt/fftw3/lib/libfftw3.a RP RP_LIB(SCALAPACK+PBLAS): $(MKLROOT)/lib/mic/libmkl_scalapack_lp64.a -Wl,--start-group $(MKLROOT)/lib/mic/libmkl_intel_lp64.a $(MKLROOT)/lib/mic/libmkl_core.a $(MKLROOT)/lib/mic/libmkl_sequential.a -Wl,--end-group $(MKLROOT)/lib/mic/libmkl_blacs_intelmpi_lp64.a -lpthread -lm FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Compile Errors: Compile time errors (if any) were: SRC_lapw0/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(dftierrorclass_lp64.o)' is incompatible with i386:x86-64 output SRC_lapw0/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(dfti_error_class_external.o)' is incompatible with i386:x86-64 output SRC_lapw0/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(_knc_transfer_ipp_mkl_error.o)' is incompatible with i386:x86-64 output SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(vml_error_iface.o)' is incompatible with i386:x86-64 output SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(vml_errors.o)' is incompatible with i386:x86-64 output SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_intel_lp64.a(vml_error_iface.o)' is incompatible with i386:x86-64 output SRC_lapw1/compile.msg:ld: k1om architecture of input file `/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(vml_errors.o)' is incompatible with i386:x86-64 output SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1 SRC_lapw1/compile.msg:make: *** [cp] Error 2 I had those messages to: fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_': fft_modules.F:(.text+0x41): undefined reference to `fftw_mpi_init' fft_modules.F:(.text+0xbe): undefined reference to `fftw_mpi_local_size_3d_f03' fft_modules.F:(.text+0xcd): undefined reference to `fftw_alloc_complex' fft_modules.o: In function `fftw_parallel_mp_c3fft_': fft_modules.F:(.text+0x11d4): undefined reference to `fftw_mpi_execute_dft' fft_modules.F:(.text+0x2523): undefined reference to `fftw_mpi_execute_dft' fft_modules.F:(.text+0x46f1): undefined reference to `fftw_mpi_plan_dft_3d_f03' fft_modules.F:(.text+0x5195): undefined reference to `fftw_mpi_plan_dft_3d_f03' ld: /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/mic/libmkl_core.a(_knc_Iotensor.o)(.text+0xb99): unresolvable R_X86_64_PLT32 relocation against symbol `fflush@@GLIBC_2.2.5' ld: final link failed: Nonrepresentable section on output make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/home/yhattori/WIEN2k_13/SRC_lapw0' make: *** [para] Error 2 Copying programs SRC_lapw0/lapw0 done. For fftw3 (3.3.3) installation I used configure
