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CPMD frequently asked questions


CPMD is a huge package. Where do I start?

The manual and the CPMD mailing list are good starting points.

What about the physics of the methods implemented?

Have a look at the literature referenced from here.

My question is not answered in this FAQ. What now?

Visit the manual. It has also a FAQ section. A very useful resource is the CPMD mailing list with its archives.

Download and Installation

How can I obtain CPMD?

You can obtain it from Read and agree to the terms of the license and apply for a license. You will receive your password by e-mail.

How much does it cost?

CPMD is free for not-for-profit institutions. Other organizations will have to pay a fee. Please contact

Will I obtain the source code?

Yes, you will obtain the source code. Executables for a few platforms are provided as well.

Which platforms does the code run on?

Almost any platform with a Fortran77 compiler supporting the Cray pointer extension. It is preconfigured to run on IBM AIX, Linux, SGI Irix, SUN Solaris, HP HP-UX and Tru64 UNIX, NEC Super-UX, and Hitachi HI-UX/MPP.

Does CPMD work on Windows as well?

It should be possible, e.g. with the compilers from Intel. CPMD is however not tested to run on Windows.

I am running Linux. Which compilers can I use?

You can use any Fortran compiler supporting the Cray pointer extension. The compilers from Intel, Absoft, and PGI are known to work. A good resource for CPMD on Linux is here

I could not compile CPMD using g77 or f2c/gcc. What do I need to do?

Both f2c and g77 do not support the Cray pointer extension to Fortran77 and therefore cannot compile CPMD, but it can be compiled with gfortran, the new GNU fortran compiler.

Where can I get the pseudopotentials?

You can get the pseudopotentials from the download section of this website.

So I have downloaded the code. What now?

After unpacking the sources, choose a reference configuration, customize the generated Makefile, and build the program. This process could e.g. look like:


./Configure IBM-SP4 > Makefile
vi Makefile

CPMD can exploit a lot of system-specific features, and therefore the generated Makefile is only a starting points. Most likely, you will have to customize it for your hardware, compiler, network topology, etc.

I get unresolved references when linking or a segmentation fault when trying to run the code. What can I do?

Please, have a look in the CPMD mailing list. Most likely, your problem is already covered there. If not, you can send an e-mail to Please register before writing!


What can CPMD do? What is implemented?

The manual reflects all the functionality the users can rely on.

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« June 2019 »