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
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.
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
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
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
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
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
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
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