[QE-users] Unable To Compile QE 7.2 on MacOS Sequoia 15.5

[AMOGH A .]

Wait, hold on. After running "make -j6 all", I attempted to run a SCF
calculation, but it resulted in the following error. I ran the *exact* same
file on an HPC (QE 6.6) and my old Linux system (QE 7.4.1). It runs
perfectly without complaining.

I included an "input_dft = 'PBE'" line, and then it gave me the second
error. Further attempts to fix the issue made it worse. It also weirdly
says scf "convergence reached in 1 iteration(s)", and somehow all the
occupation numbers are 0?

Could it be because I deleted MBD while compiling QE? If it is, how do I
fix it?

Files <https://github.com/AmoghA4/QE/tree/main>.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_dft_from_name (1)
     : unrecognized dft
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Error in routine electrons (1): charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

>
On Fri, 11 Jul 2025 at 00:30, AMOGH A . <
f20220890 at hyderabad.bits-pilani.ac.in> wrote:

> Thanks for your reply Pietro. It worked flawlessly.
>
> On Thu, 10 Jul 2025 at 13:36, Pietro Davide Delugas <pdelugas at sissa.it>
> wrote:
>
>> Hello
>>
>> The issue might be that the compilation of MBD has been stopped in
>> progress, and make does not know what to do.
>> If present, remove the MBD directory from your source directory, go into
>> external and remove all .o .mod and .a files therein.
>> Run the 'make clean' command from the top of the source directory and
>> then run the 'make' command again.
>> Pietro
>> ------------------------------
>> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
>> AMOGH A . <f20220890 at hyderabad.bits-pilani.ac.in>
>> *Sent:* Wednesday, July 9, 2025 22:59
>> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> *Subject:* [QE-users] Unable To Compile QE 7.2 on MacOS Sequoia 15.5
>>
>> Hi folks!
>>
>> I recently upgraded to a Mac (M4 Pro silicon) from a Linux machine and
>> successfully failed to compile QE 7.2 and 7.3.1 (QERaman needs 7.2 or 7.3).
>> I looked up the forum
>> <https://gitlab.com/QEF/q-e/-/wikis/Support/macos-error> and tried the
>> suggested CPP = cpp to CPP = gcc -E in the make.inc file change. This
>> <https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44720.html> failed
>> too.
>>
>> I executed ./configure, edited the make.inc file, ran make -j6 pw, which
>> is when I got the errors. I have tried everything I can think of, and it
>> doesn't work. (Please don't tell me it's an issue with Mac.)
>>
>> I have access to the Linux machine for a couple more days, after which I
>> only have my Mac, where it *needs *to work. So I am desperate for a
>> proper fix. I would be very grateful for a solution.
>>
>> Link
>> <https://drive.google.com/drive/folders/1mHq0dazvPvNRTxzA1a9sotweoXVNbuOb?usp=sharing>
>> to errors (Google Drive).
>>
>> Thank you,
>>
>> Amogh A.
>>
>> Undergraduate Student
>> Birla Institute of Technology and Science, Pilani
>> Hyderabad Campus, Hyderabad, India.
>>
>> The information contained in this electronic communication is intended
>> solely for the individual(s) or entity to which it is addressed. It may
>> contain proprietary, confidential and/or legally privileged information.
>> Any review, retransmission, dissemination, printing, copying or other use
>> of, or taking any action in reliance on the contents of this information by
>> person(s) or entities other than the intended recipient is strictly
>> prohibited and may be unlawful. If you have received this communication in
>> error, please notify us by responding to this email or telephone and
>> immediately and permanently delete all copies of this message and any
>> attachments from your system(s). The contents of this message do not
>> necessarily represent the views or policies of BITS Pilani.
>>
>> _______________________________________________________________________________
>> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
>> worldwide who are victims of terrorism, military aggression, and
>> indiscriminate warfare.
>>
>> --------------------------------------------------------------------------------
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>

-- 
The information contained in this electronic communication is intended 
solely for the individual(s) or entity to which it is addressed. It may 
contain proprietary, confidential and/or legally privileged information. 
Any review, retransmission, dissemination, printing, copying or other use 
of, or taking any action in reliance on the contents of this information by 
person(s) or entities other than the intended recipient is strictly 
prohibited and may be unlawful. If you have received this communication in 
error, please notify us by responding to this email or telephone and 
immediately and permanently delete all copies of this message and any 
attachments from your system(s). The contents of this message do not 
necessarily represent the views or policies of BITS Pilani.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250711/09467a6c/attachment.html>