Re: [Wien] problems installing 21.1

2022-02-07 Thread Gavin Abo
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 ge

Re: [Wien] Non-self consistent energy (not just W2k)

2022-02-07 Thread Laurence Marks
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.

[Wien] problems installing 21.1

2022-02-07 Thread Igor I Mazin
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 -t

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Dr. K. C. Bhamu
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 versi

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Peter Blaha
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 B

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread 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 co

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread Peter Blaha
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

Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15

2022-02-07 Thread 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 Fortr