Re: [Wien] problems installing 21.1
Apparently, that FFTPACK error in your message below is an intended feature for WIEN2k 21.1. It seems to be because FFTPACK support was removed. Since on the WIEN2k updates page [1], there is the following: *all codes SRC_*/** have changed cmplx(a,b) to dcmplx(a,b), conjg to dconjg and in general gfortran (version 10) compatibility has been enforced. In addition, *we have dropped **FFTPACK* and FFTW2 *support and require now FFTW3 also for the sequential code.* Thus, the solution should be to install and link with a FFTW3 library. One option might be to link against the operating system FFTW3 library For example in Ubuntu the library is provided by the operating system development packages [2]: libfftw3-dev (for serial) libfftw3-mpi-dev (for mpi parallel) However, these GNU compiled (e.g., gcc, gfrotran) library files might not always play nicely with the Intel compilers (e.g., icc, ifort). Another option, better for the Intel compiler, would be to get the FFTW3 package (fftw-3.3.10.tar.gz) [3] and install it [4,5]. [1] http://susi.theochem.tuwien.ac.at/reg_user/updates/ [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21493.html [3] http://www.fftw.org/download.html [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07220.html [5] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html On 2/7/2022 1:19 PM, Igor I Mazin wrote: my installations bombs with messages such as -- make: Circular modules.o <- modules.o dependency dropped. make: Circular fft_modules.o <- modules.o dependency dropped. make: Circular fft_modules.o <- fft_modules.o dependency dropped. ifort -c -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/data/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include -qopenmp 3ddens.F 3ddens.F(20): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [*FFTPACK*] use fftpack -- or -- fft_modules.F(165): error #5102: Cannot open include file 'fftw3.f03' include 'fftw3.f03' fft_modules.F(188): error #6404: This name does not have a type, and must have an explicit type. [FFTW_FORWARD] FFTW_FORWARD, FFTW_ESTIMATE) -- etc Any idea how can I fix it? P.S.: ./check_minimal_software_requirements.sh has found all necessary software___ 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] Non-self consistent energy (not just W2k)
To answer my own question, both Vasp and Wien2k use the Harris functional ( https://en.wikipedia.org/wiki/Harris_functional) which is not variational, bounded by (e.g. Doi 10.1088/0953-8984/1/41/007) (rho_in-rho_true)*(rho_true-rho_out) where rho_in is before the SCF mapping, rho_out is after (i.e. lapw2) and rho_true is the fixed-point solution. This compares to the KS functional which is variational and bounded by (rho_true-rho_out)**2. The literature indicates that the Harris functional energy is in general closer (for non-converged SCF) to the energy than the KS energy when the density is not converged. (This follows because rho_out is often quite bad.) When the density is converged the KS functional and the Harris functional give the same energy. On Mon, Jan 31, 2022 at 8:23 AM Laurence Marks wrote: > In Wien2k the total energy is calculated in part from the current density, > in part from the density of the orbitals that solve the KS equation. As > such it is not a true variational energy except when the density is > converged. [1] > > For other dft codes (not wavefunction codes [2]), is it the same, e.g. > Vasp, QE, ab-init? Responses welcome, either via the list of directly. > > [1] There are technically ways one could calculate some form of > variational energy, but it would require extra steps and to my knowledge > has never looked useful so is not in the code. > [2] In wavefunction codes where one varies the occupancy the energy is > typically variational I think. > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi ___ 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] problems installing 21.1
my installations bombs with messages such as -- make: Circular modules.o <- modules.o dependency dropped. make: Circular fft_modules.o <- modules.o dependency dropped. make: Circular fft_modules.o <- fft_modules.o dependency dropped. ifort -c -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/data/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include -qopenmp 3ddens.F 3ddens.F(20): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [FFTPACK] use fftpack -- or -- fft_modules.F(165): error #5102: Cannot open include file 'fftw3.f03' include 'fftw3.f03' fft_modules.F(188): error #6404: This name does not have a type, and must have an explicit type. [FFTW_FORWARD] FFTW_FORWARD, FFTW_ESTIMATE) -- etc Any idea how can I fix it? P.S.: ./check_minimal_software_requirements.sh has found all necessary software ___ 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] FINDLOC issue with latest version of Wien2k with fortran v.15
Thank you very much. I will try it and let you know. Bhamu On Mon, Feb 7, 2022 at 4:13 PM Peter Blaha wrote: > You probably can install it. root is not required. Try it. > Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu: > > Thanks Prof. Peter. > > But unfortunately I can not install this version in cluster. Admistrative > staff also denied as they are moved on GPU so not helping for CPU > calculations. > > > Regards > Bhamu > > On Mon, Feb 7, 2022, 7:27 PM Peter Blaha > wrote: > >> It does not work with an old compiler. >> >> The intel compiler is now free. >> Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu: >> >> A gentle reminder for the help. >> >> >> Regards >> Bhamu >> >> On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu >> wrote: >> >>> Dear Experts, >>> I am facing an issue [1] with a recent version of Wien2k installation >>> with Fortran v.15 "composer_xe_2015.2.164". >>> Earlier reported issue was resolved by upgrading the Fortran version. >>> But for me, I have no choice of updating the intel compilers. >>> >>> Could someone please help me to resolve this issue? >>> >>> [1]. >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html >>> >>> Please let me know what else information you need. >>> >>> Regards >>> Bhamu >>> >> >> ___ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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 >> >> -- >> --- >> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-158801165300 >> Email: peter.bl...@tuwien.ac.at >> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at >> - >> >> ___ >> 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 > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > 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
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
You probably can install it. root is not required. Try it. Am 07.02.2022 um 11:31 schrieb Dr. K. C. Bhamu: Thanks Prof. Peter. But unfortunately I can not install this version in cluster. Admistrative staff also denied as they are moved on GPU so not helping for CPU calculations. Regards Bhamu On Mon, Feb 7, 2022, 7:27 PM Peter Blaha wrote: It does not work with an old compiler. The intel compiler is now free. Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu: A gentle reminder for the help. Regards Bhamu On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu wrote: Dear Experts, I am facing an issue [1] with a recent version of Wien2k installation with Fortran v.15 "composer_xe_2015.2.164". Earlier reported issue was resolved by upgrading the Fortran version. But for me, I have no choice of updating the intel compilers. Could someone please help me to resolve this issue? [1]. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html Please let me know what else information you need. Regards Bhamu ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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] FINDLOC issue with latest version of Wien2k with fortran v.15
Thanks Prof. Peter. But unfortunately I can not install this version in cluster. Admistrative staff also denied as they are moved on GPU so not helping for CPU calculations. Regards Bhamu On Mon, Feb 7, 2022, 7:27 PM Peter Blaha wrote: > It does not work with an old compiler. > > The intel compiler is now free. > Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu: > > A gentle reminder for the help. > > > Regards > Bhamu > > On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu > wrote: > >> Dear Experts, >> I am facing an issue [1] with a recent version of Wien2k installation >> with Fortran v.15 "composer_xe_2015.2.164". >> Earlier reported issue was resolved by upgrading the Fortran version. >> But for me, I have no choice of updating the intel compilers. >> >> Could someone please help me to resolve this issue? >> >> [1]. >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html >> >> Please let me know what else information you need. >> >> Regards >> Bhamu >> > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > 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
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
It does not work with an old compiler. The intel compiler is now free. Am 07.02.2022 um 11:02 schrieb Dr. K. C. Bhamu: A gentle reminder for the help. Regards Bhamu On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu wrote: Dear Experts, I am facing an issue [1] with a recent version of Wien2k installation with Fortran v.15 "composer_xe_2015.2.164". Earlier reported issue was resolved by upgrading the Fortran version. But for me, I have no choice of updating the intel compilers. Could someone please help me to resolve this issue? [1]. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html Please let me know what else information you need. Regards Bhamu ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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] FINDLOC issue with latest version of Wien2k with fortran v.15
A gentle reminder for the help. Regards Bhamu On Fri, Feb 4, 2022 at 8:10 AM Dr. K. C. Bhamu wrote: > Dear Experts, > I am facing an issue [1] with a recent version of Wien2k installation with > Fortran v.15 "composer_xe_2015.2.164". > Earlier reported issue was resolved by upgrading the Fortran version. > But for me, I have no choice of updating the intel compilers. > > Could someone please help me to resolve this issue? > > [1]. > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21006.html > > Please let me know what else information you need. > > Regards > Bhamu > ___ 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
