[Wien] DOS
The values are "absolute" in states/energy/unit cell. * I.e. The DOS between a fcc (1 atom) or an hcp (2 atoms) cell is approximately by a factor of two different, as its integral covers N or 2N electrons. Am 09.12.2011 10:14, schrieb Lukasz Plucinski: > Hello Wien2k users, > > Orbital-projected DOS is stored in the files case.dos1, case.dos2... and in > case.dos1eV, case.dos2eV... > > Are the values in these files absolute ? For example if I calculate several > cases with various settings (simple, spin-polarized, -orb, spin-orbit etc) > can the values from the > these files be compared in various cases ? > > Also how is it if I calculate different materials ? > Are values scaled automatically to the number of k-points used ? > > I believe that WIEN2k is doing all this for me automatically, I will also > makes some tests, but some confirmation info would help. > > Regards, > Lukasz > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Treating core electrons as valence
It does not work that way and you should (CAN) NOT do that. (At present you can add only ONE local orbital, so you cannot include 2p and 3p and 4p simultaneously.) These states would be so sharp, that you would miss them in a DOS plot anyway. You can get their energy from the scf file and eventually plot them as delta-function peak in a DOS-plot, although the E-range is so big, that you do not see any details in the valence region. The error from lstart is most likely because you have changed the inst file manually (and in a wrong way). Am 07.12.2011 16:26, schrieb yavar Taghipour Azar: > Dear Wien2k Users, > As I understand, the energy cut-off speci?ed in lstart duringinit_lapw > (usually -6.0 Ry) de?nes the separation into core andvalence states. In my > work, by taking a smaller size muffin-tinsphere, I want to move some core > electrons to valence region and seetheir contribution in density of states. > To be consistent, I have todecrease the default value (-6.0 Ry) to a lower > point. But, when I usethe energy cutoff smaller than -10Ry I get the > following error messageafter execution of x_lstart: > ?command /lstart lstart.def failed? > also I have changed my case.inst file to include core orbitals andhave used > larger energy windows in case.in1_st and case.in2_st, butthe resulting > outputs remained unchanged.To be more specific, my case is Ti. The code > considers 3s,3p,3d,4s asvalence states and 1s,2s,2p as core states > automatically. I would liketo add the 2s and 2p into the default valence > states and for thispurpose I wonder if I have to use a cut-off energy as low > as -38Ry.Any suggestions to manage the problem is highly appreciated. > Best regards,Yavar Taghipour,Physics Group, AEOI, Tehran, > Iran.___Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] WIEN2k_11 compilation problem with static libraries
zlarfb.f:(.text+0x3c5): undefined reference to `mkl_blas_ztrmm' > __tmp_zlarfb.f:(.text+0x505): undefined reference to `mkl_blas_ztrmm' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(zlarfb.o):__tmp_zlarfb.f:(.text+0x715): > more undefined references to `mkl_blas_ztrmm' follow > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(dsytrf.o): > In function `mkl_lapack_dsytrf': > __tmp_dsytrf.f:(.text+0x412): undefined reference to `mkl_lapack_dlasyf' > __tmp_dsytrf.f:(.text+0x68a): undefined reference to `mkl_lapack_dlasyf' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(dsteqr.o): > In function `mkl_lapack_dsteqr': > __tmp_dsteqr.f:(.text+0xc9e): undefined reference to `mkl_lapack_dlasr3' > __tmp_dsteqr.f:(.text+0x1211): undefined reference to `mkl_lapack_dlasr3' > __tmp_dsteqr.f:(.text+0x1e02): undefined reference to `mkl_lapack_dlasr3' > __tmp_dsteqr.f:(.text+0x1fa7): undefined reference to `mkl_lapack_dlasr3' > __tmp_dsteqr.f:(.text+0x2b70): undefined reference to `mkl_lapack_dlasr3' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(dsteqr.o):__tmp_dsteqr.f:(.text+0x2dad): > more undefined references to `mkl_lapack_dlasr3' follow > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(dsbrdb.o): > In function `mkl_lapack_dsbrdb': > __tmp_dsbrdb.f:(.text+0x1c78): undefined reference to `mkl_lapack_dlaeh2' > __tmp_dsbrdb.f:(.text+0x2f17): undefined reference to `mkl_lapack_dlaeh2' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(dormtr.o): > In function `mkl_lapack_dormtr': > __tmp_dormtr.f:(.text+0x58f): undefined reference to `mkl_lapack_dormql' > __tmp_dormtr.f:(.text+0x66b): undefined reference to `mkl_lapack_dormqr' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_def_dpotrf_u_small.o): > In function `mkl_lapack_ps_def_dpotrf_u_small': > ../../../../lapack_ps/kernel/def/32e/dpotrf_u_small.f:(.text+0xa3): > undefined reference to `mkl_blas_ddot' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_def_dpotrf_l_small.o): > In function `mkl_lapack_ps_def_dpotrf_l_small': > ../../../../lapack_ps/kernel/def/32e/dpotrf_l_small.f:(.text+0xad): > undefined reference to `mkl_blas_ddot' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_p4n_dpotrf_u_small.o): > In function `mkl_lapack_ps_p4n_dpotrf_u_small': > ../../../../lapack_ps/kernel/p4n/32e/dpotrf_u_small.f:(.text+0xa2): > undefined reference to `mkl_blas_ddot' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_p4n_dpotrf_l_small.o): > In function `mkl_lapack_ps_p4n_dpotrf_l_small': > ../../../../lapack_ps/kernel/p4n/32e/dpotrf_l_small.f:(.text+0xac): > undefined reference to `mkl_blas_ddot' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_def_dsytrf_u_small.o): > In function `mkl_lapack_ps_def_dsytrf_u_small': > ../../../../lapack_ps/kernel/def/32e/dsytrf_u_small.f:(.text+0x898): > undefined reference to `mkl_blas_dsyr' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_def_dsytrf_l_small.o): > In function `mkl_lapack_ps_def_dsytrf_l_small': > ../../../../lapack_ps/kernel/def/32e/dsytrf_l_small.f:(.text+0xa20): > undefined reference to `mkl_blas_dsyr' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_p4n_dsytrf_u_small.o): > In function `mkl_lapack_ps_p4n_dsytrf_u_small': > ../../../../lapack_ps/kernel/p4n/32e/dsytrf_u_small.f:(.text+0x88a): > undefined reference to `mkl_blas_dsyr' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_p4n_dsytrf_l_small.o): > In function `mkl_lapack_ps_p4n_dsytrf_l_small': > ../../../../lapack_ps/kernel/p4n/32e/dsytrf_l_small.f:(.text+0xa11): > undefined reference to `mkl_blas_dsyr' > /opt/intel/composerxe-2011.2.137/mkl/lib/intel64/libmkl_core.a(_p4n_zgerc.o): > In function `mkl_blas_p4n_zgerc': > ../../../../blas/kernel/p4n/level2/32e/zgerc.f:(.text+0x3bb): undefined > reference to `mkl_blas_zaxpy' > ../../../../blas/kernel/p4n/level2/32e/zgerc.f:(.text+0x446): undefined > reference to `mkl_blas_zaxpy' > ../../../../blas/kernel/p4n/level2/32e/zgerc.f:(.text+0x517): undefined > reference to `mkl_blas_zaxpy' > > > -- > Nilton S. Dantas > Universidade Estadual de Feira de Santana > Departamento de Ci?ncias Exatas > ?rea de Inform?tica > Av. Transnordestina, S/N, Bairro Novo Horizonte > CEP 44036900 - Feira de Santana, Bahia, Brazil > Tel./Fax +55 75 32248086 > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brazil Tel./Fax +55 75 32248086 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111209/136d0394/attachment.htm>
[Wien] DOS
Hello Wien2k users, Orbital-projected DOS is stored in the files case.dos1, case.dos2... and in case.dos1eV, case.dos2eV... Are the values in these files absolute ? For example if I calculate several cases with various settings (simple, spin-polarized, -orb, spin-orbit etc) can the values from the these files be compared in various cases ? Also how is it if I calculate different materials ? Are values scaled automatically to the number of k-points used ? I believe that WIEN2k is doing all this for me automatically, I will also makes some tests, but some confirmation info would help. Regards, Lukasz
[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')
Your compiler should understand "INCLUDE", but obviously does not for some reason. This is not a problem with Wien2k, rather with something else in your system. Add "-I$(INCLUDE)" to your compilation options for Wien2k, or "-I/opt/intel/mkl/8.0.1/include". You can either do this using .siteconfig or add it to FOPT in the Makefile for the directories I mentioned in an earlier email. This will force it to know the file. If this does not work the only thing left is that you do not have permissions. 2011/12/9 W Hx : > Dear Marks, > I have tried and the following is the result. The result seems reasonable. > P.S.: I tried to compile WIN2K_08 version on the same computer, all are > normal and compiled successfully. > > [whx at localhost ~]$ source > /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh > [whx at localhost ~]$ env | grep -e MKL -e INCLUDE > INCLUDE=/opt/intel/mkl/8.0.1/include:/opt/intel/mkl/8.0.1/include: > [whx at localhost ~]$ ls -l /opt/intel/mkl/8.0.1/include > /opt/intel/mkl/8.0.1/include/mkl_vml.fi > -r--r--r--. 1 root root 2 11? 17 2005 > /opt/intel/mkl/8.0.1/include/mkl_vml.fi > /opt/intel/mkl/8.0.1/include: > ??? 1668 > -r--r--r--. 1 root root?? 9750 11? 17 2005 fftw3.h > -r--r--r--. 1 root root? 63342 11? 17 2005 mkl_blas.f90 > -r--r--r--. 1 root root?? 7118 11? 17 2005 mkl_blas.fi > -r--r--r--. 1 root root? 36157 11? 17 2005 mkl_blas.h > -r--r--r--. 1 root root? 36348 11? 17 2005 mkl_cblas.h > -r--r--r--. 1 root root? 25614 11? 17 2005 mkl_dfti.f90 > -r--r--r--. 1 root root?? 7527 11? 17 2005 mkl_dfti.h > -r--r--r--. 1 root root?? 6651 11? 17 2005 mkl_dss.f77 > -r--r--r--. 1 root root?? 9650 11? 17 2005 mkl_dss.f90 > -r--r--r--. 1 root root?? 7577 11? 17 2005 mkl_dss.h > -r--r--r--. 1 root root?? 3603 11? 17 2005 mkl_example.h > -r--r--r--. 1 root root?? 4353 11? 17 2005 mkl_fft.h > -r--r--r--. 1 root root?? 1622 11? 17 2005 mkl.fi > -r--r--r--. 1 root root?? 1741 11? 17 2005 mkl.h > -r--r--r--. 1 root root? 38504 11? 17 2005 mkl_interval.f90 > -r--r--r--. 1 root root 48 11? 17 2005 mkl_lapack.f90 > -r--r--r--. 1 root root 254723 11? 17 2005 mkl_lapack.fi > -r--r--r--. 1 root root 367954 11? 17 2005 mkl_lapack.h > -r--r--r--. 1 root root?? 1570 11? 17 2005 mkl_pardiso.f77 > -r--r--r--. 1 root root?? 3110 11? 17 2005 mkl_pardiso.f90 > -r--r--r--. 1 root root?? 2176 11? 17 2005 mkl_pardiso.h > -r--r--r--. 1 root root?? 1610 11? 17 2005 mkl_rci.fi > -r--r--r--. 1 root root?? 2632 11? 17 2005 mkl_rci.h > -r--r--r--. 1 root root?? 1639 11? 17 2005 mkl_solver.f77 > -r--r--r--. 1 root root?? 1645 11? 17 2005 mkl_solver.f90 > -r--r--r--. 1 root root?? 1681 11? 17 2005 mkl_solver.h > -r--r--r--. 1 root root? 12038 11? 17 2005 mkl_spblas.fi > -r--r--r--. 1 root root? 10693 11? 17 2005 mkl_spblas.h > -r--r--r--. 1 root root?? 2162 11? 17 2005 mkl_types.h > -r--r--r--. 1 root root?? 6310 11? 17 2005 mkl_vml_defines.h > -r--r--r--. 1 root root? 2 11? 17 2005 mkl_vml.fi > -r--r--r--. 1 root root? 18500 11? 17 2005 mkl_vml_functions.h > -r--r--r--. 1 root root?? 1590 11? 17 2005 mkl_vml.h > -r--r--r--. 1 root root?? 2561 11? 17 2005 mkl_vml_types.h > -r--r--r--. 1 root root? 17217 11? 17 2005 mkl_vsl_defines.h > -r--r--r--. 1 root root? 57582 11? 17 2005 mkl_vsl.fi > -r--r--r--. 1 root root? 28701 11? 17 2005 mkl_vsl_functions.h > -r--r--r--. 1 root root?? 1535 11? 17 2005 mkl_vsl.h > -r--r--r--. 1 root root? 34798 11? 17 2005 mkl_vsl_subroutine.fi > -r--r--r--. 1 root root?? 4939 11? 17 2005 mkl_vsl_types.h > > > > From: Laurence Marks > To: A Mailing list for WIEN2k users > Sent: Thursday, December 8, 2011 11:48 PM > > Subject: Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file > 'mkl_vml.fi') > > Let's hold on the replacement for the moment as you seem to have the > file so something else is going wrong. > > Try > source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh > env | grep -e MKL -e INCLUDE > > Then see if INCLUDE is properly set to /opt/intel/mkl/8.0.1/include > > and > ls -l /opt/intel/mkl/8.0.1/include /opt/intel/mkl/8.0.1/include/mkl_vml.fi > > to check that you have the correct permissions. > > N.B., did you install Wien2k in? /proc/3300/cwd ? This is a strange > place to put it, and perhaps very dangerous as well as /proc is a > system directory -- this might explain some things. A reasonable place > is in /opt or /usr/local (assuming that you have root access). > > 2011/12/8 W Hx : >> Dear Marks, >> Thank you very much for your quick answer. >> I run >> find /opt/intel -name mkl_vml.fi >> then >> /opt/intel/mkl/8.0.1/include/mkl_vml.fi >> I check it and the file is present. >> >> If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old >> and replace it with the attached in SRC_lapw[0-2], SRC_mixer and >> SRC_vecpratt. I think this should be safe, but please confirm that >> everything runs. >> >> Do you mean replace the file W2kinit.F in /proc/3300/cwd with W2kinit.F in >> SRC_lapw[0-2], SRC_mixer
[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')
y dangerous as well as /proc is a
> system directory -- this might explain some things. A reasonable place
> is in /opt or /usr/local (assuming that you have root access).
>
> 2011/12/8 W Hx :
>> Dear Marks,
>> Thank you very much for your quick answer.
>> I run
>> find /opt/intel -name mkl_vml.fi
>> then
>> /opt/intel/mkl/8.0.1/include/mkl_vml.fi
>> I check it and the file is present.
>>
>> If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old
>> and replace it with the attached in SRC_lapw[0-2], SRC_mixer and
>> SRC_vecpratt. I think this should be safe, but please confirm that
>> everything runs.
>>
>> Do you mean replace the file W2kinit.F in /proc/3300/cwd with W2kinit.F in
>> SRC_lapw[0-2], SRC_mixer and SRC_vecpratt?
>>
>>
>> From: Laurence Marks
>> To: A Mailing list for WIEN2k users
>> Sent: Thursday, December 8, 2011 10:55 PM
>> Subject: Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file
>> 'mkl_vml.fi')
>>
>> Please try
>>
>> find /opt/intel -name mkl_vml.fi
>>
>> I think the file is not present on your system, and the call to
>> vmlsetmode is not present in your older version of ifort. Checking one
>> of my computers it looks like it is in cmkl for version 9.1, i.e. at
>>
>> /opt/intel/cmkl/9.1.023/include/mkl_vml.fi
>>
>> If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old
>> and replace it with the attached in SRC_lapw[0-2], SRC_mixer and
>> SRC_vecpratt. I think this should be safe, but please confirm that
>> everything runs.
>>
>> Or...update your compiler (but check the many recent emails about
>> which release of 12 to use).
>>
>> 2011/12/8 W Hx :
>>> Dear users,
>>>
>>> I tried to compile WIEN2k_11 on my computer(Red Hat Enterprise 6.1), but
>>> the
>>> following error appears:
>>> W2kinit.F: COMPLEX version extracted
>>> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -c
>>> W2kinit_tmp_.F
>>> fortcom: Error: W2kinit_tmp_.F, line 28: Cannot open include file
>>> 'mkl_vml.fi'
>>>? ? ? ? include 'mkl_vml.fi'
>>> ---^
>>> compilation aborted for W2kinit_tmp_.F (code 1)
>>> make[1]: *** [W2kinit.o] error 1
>>> make[1]: Leaving directory `/home/whx/Wien2k/SRC_lapw1'
>>> make: *** [complex] error 2
>>>
>>> For that I
>>> source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh
>>> and recompile, but the same errors appeared. I searched the error in
>>> mailing-list, there are no other suggestions. I really appreciate any
>>> ?help and advice. If you need additional information on my
>>> compilation options, please let me know.
>>>
>>> In addition .bashrc file:
>>>
>>> PATH="/opt/intel/fce/9.0/bin:$PATH"
>>> PATH="/opt/intel/idbe/9.0/bin:$PATH"
>>> export
>>>? PATH
>>> #
>>> LD_LIBRARY_PATH="/opt/intel/fce/9.0/lib:$LD_LIBRARY_PATH"
>>> LD_LIBRARY_PATH="/opt/intel/mkl/8.0.1/lib/em64t:$LD_LIBRARY_PATH"
>>> export
>>>? LD_LIBRARY_PATH
>>> #
>>> MANPATH="/opt/intel/fce/9.0/man:${MANPATH}"
>>> MANPATH="/opt/intel/idbe/9.0/man:${MANPATH}"
>>> export MANPATH
>>> #
>>> INCLUDE="/opt/intel/mkl/8.0.1/include":$INCLUDE
>>> export INCLUDE
>>> #
>>> INTEL_LICENSE_FILE="/opt/intel/licenses"
>>> export INTEL_LICENSE_FILE
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>>
>> --
>> 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 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
>>
>
>
>
> --
> 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 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
>
--
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 mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')
> I check it and the file is present.
>>
>> If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old
>> and replace it with the attached in SRC_lapw[0-2], SRC_mixer and
>> SRC_vecpratt. I think this should be safe, but please confirm that
>> everything runs.
>>
>> Do you mean replace the file W2kinit.F in /proc/3300/cwd with W2kinit.F in
>> SRC_lapw[0-2], SRC_mixer and SRC_vecpratt?
>>
>>
>> From: Laurence Marks
>> To: A Mailing list for WIEN2k users
>> Sent: Thursday, December 8, 2011 10:55 PM
>> Subject: Re: [Wien] WIEN2k_11 compilation problem(Cannot open include file
>> 'mkl_vml.fi')
>>
>> Please try
>>
>> find /opt/intel -name mkl_vml.fi
>>
>> I think the file is not present on your system, and the call to
>> vmlsetmode is not present in your older version of ifort. Checking one
>> of my computers it looks like it is in cmkl for version 9.1, i.e. at
>>
>> /opt/intel/cmkl/9.1.023/include/mkl_vml.fi
>>
>> If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old
>> and replace it with the attached in SRC_lapw[0-2], SRC_mixer and
>> SRC_vecpratt. I think this should be safe, but please confirm that
>> everything runs.
>>
>> Or...update your compiler (but check the many recent emails about
>> which release of 12 to use).
>>
>> 2011/12/8 W Hx :
>>> Dear users,
>>>
>>> I tried to compile WIEN2k_11 on my computer(Red Hat Enterprise 6.1), but
>>> the
>>> following error appears:
>>> W2kinit.F: COMPLEX version extracted
>>> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -c
>>> W2kinit_tmp_.F
>>> fortcom: Error: W2kinit_tmp_.F, line 28: Cannot open include file
>>> 'mkl_vml.fi'
>>>? ? ? ? include 'mkl_vml.fi'
>>> ---^
>>> compilation aborted for W2kinit_tmp_.F (code 1)
>>> make[1]: *** [W2kinit.o] error 1
>>> make[1]: Leaving directory `/home/whx/Wien2k/SRC_lapw1'
>>> make: *** [complex] error 2
>>>
>>> For that I
>>> source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh
>>> and recompile, but the same errors appeared. I searched the error in
>>> mailing-list, there are no other suggestions. I really appreciate any
>>> ?help and advice. If you need additional information on my
>>> compilation options, please let me know.
>>>
>>> In addition .bashrc file:
>>>
>>> PATH="/opt/intel/fce/9.0/bin:$PATH"
>>> PATH="/opt/intel/idbe/9.0/bin:$PATH"
>>> export
>>>? PATH
>>> #
>>> LD_LIBRARY_PATH="/opt/intel/fce/9.0/lib:$LD_LIBRARY_PATH"
>>> LD_LIBRARY_PATH="/opt/intel/mkl/8.0.1/lib/em64t:$LD_LIBRARY_PATH"
>>> export
>>>? LD_LIBRARY_PATH
>>> #
>>> MANPATH="/opt/intel/fce/9.0/man:${MANPATH}"
>>> MANPATH="/opt/intel/idbe/9.0/man:${MANPATH}"
>>> export MANPATH
>>> #
>>> INCLUDE="/opt/intel/mkl/8.0.1/include":$INCLUDE
>>> export INCLUDE
>>> #
>>> INTEL_LICENSE_FILE="/opt/intel/licenses"
>>> export INTEL_LICENSE_FILE
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>
>>
>> --
>> 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 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
>>
>
>
>
>--
>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 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
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[Wien] WIEN2k_11 compilation problem(Cannot open include file 'mkl_vml.fi')
; > SRC_vecpratt. I think this should be safe, but please confirm that
> > everything runs.
> >
> > Do you mean replace the file W2kinit.F in /proc/3300/cwd with W2kinit.F
> in
> > SRC_lapw[0-2], SRC_mixer and SRC_vecpratt?
> >
> >
> > From: Laurence Marks
> > To: A Mailing list for WIEN2k users
> > Sent: Thursday, December 8, 2011 10:55 PM
> > Subject: Re: [Wien] WIEN2k_11 compilation problem(Cannot open include
> file
> > 'mkl_vml.fi')
> >
> > Please try
> >
> > find /opt/intel -name mkl_vml.fi
> >
> > I think the file is not present on your system, and the call to
> > vmlsetmode is not present in your older version of ifort. Checking one
> > of my computers it looks like it is in cmkl for version 9.1, i.e. at
> >
> > /opt/intel/cmkl/9.1.023/include/mkl_vml.fi
> >
> > If you do not have the file it wants, copy W2kinit.F to W2kinit.F_old
> > and replace it with the attached in SRC_lapw[0-2], SRC_mixer and
> > SRC_vecpratt. I think this should be safe, but please confirm that
> > everything runs.
> >
> > Or...update your compiler (but check the many recent emails about
> > which release of 12 to use).
> >
> > 2011/12/8 W Hx :
> >> Dear users,
> >>
> >> I tried to compile WIEN2k_11 on my computer(Red Hat Enterprise 6.1), but
> >> the
> >> following error appears:
> >> W2kinit.F: COMPLEX version extracted
> >> ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -c
> >> W2kinit_tmp_.F
> >> fortcom: Error: W2kinit_tmp_.F, line 28: Cannot open include file
> >> 'mkl_vml.fi'
> >>include 'mkl_vml.fi'
> >> ---^
> >> compilation aborted for W2kinit_tmp_.F (code 1)
> >> make[1]: *** [W2kinit.o] error 1
> >> make[1]: Leaving directory `/home/whx/Wien2k/SRC_lapw1'
> >> make: *** [complex] error 2
> >>
> >> For that I
> >> source /opt/intel/mkl/8.0.1/tools/environment/mklvarsem64t.sh
> >> and recompile, but the same errors appeared. I searched the error in
> >> mailing-list, there are no other suggestions. I really appreciate any
> >> help and advice. If you need additional information on my
> >> compilation options, please let me know.
> >>
> >> In addition .bashrc file:
> >>
> >> PATH="/opt/intel/fce/9.0/bin:$PATH"
> >> PATH="/opt/intel/idbe/9.0/bin:$PATH"
> >> export
> >> PATH
> >> #
> >> LD_LIBRARY_PATH="/opt/intel/fce/9.0/lib:$LD_LIBRARY_PATH"
> >> LD_LIBRARY_PATH="/opt/intel/mkl/8.0.1/lib/em64t:$LD_LIBRARY_PATH"
> >> export
> >> LD_LIBRARY_PATH
> >> #
> >> MANPATH="/opt/intel/fce/9.0/man:${MANPATH}"
> >> MANPATH="/opt/intel/idbe/9.0/man:${MANPATH}"
> >> export MANPATH
> >> #
> >> INCLUDE="/opt/intel/mkl/8.0.1/include":$INCLUDE
> >> export INCLUDE
> >> #
> >> INTEL_LICENSE_FILE="/opt/intel/licenses"
> >> export INTEL_LICENSE_FILE
> >>
> >>
> >> ___
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
> >
> >
> > --
> > 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 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
> >
>
>
>
> --
> 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 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
>
>
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