Category: CP2K

CP2K/SIRIUS magnetic moment

Dear CP2K community, I would like to use SIRIUS library as a backend for CP2K to do spin-polarised calculations. As I am new to SIRIUS, I first took single Au atom (which has an odd number of electrons so it should exhibit some magnetic moment). I would like to force…

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Cp2k Xeon Benchmarks – OpenBenchmarking.org

1 Kernel Notes: Transparent Huge Pages: madviseProcessor Notes: Scaling Governor: intel_pstate powersave – CPU Microcode: 0xde – Thermald 2.3Security Notes: itlb_multihit: KVM: Mitigation of VMX disabled + l1tf: Not affected + mds: Not affected + meltdown: Not affected + spec_store_bypass: Mitigation of SSB disabled via prctl and seccomp + spectre_v1:…

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Orthonormality of MOs in K-point calculations

Hi it exactly means what is written. The orthogonality of the orbitals is not tested in k-point calculations. However, they are orthogonal by construction, unless there is a major problem in the calculation. regards Juerg Hutter ————————————————————– Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie E-mail: hut…@chem.uzh.ch Universität Zürich Winterthurerstrasse 190 CH-8057 Zürich,…

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main-armv6-default][science/cp2k-data] Failed for cp2k-data-7.1.0 in stage

You are receiving this mail as a port that you maintain is failing to build on the FreeBSD package build server. Please investigate the failure and submit a PR to fix build. Maintainer: y…@freebsd.org Log URL: beefy8.nyi.freebsd.org/data/main-armv6-default/pebf5105f9a4d_s23024f004a/logs/cp2k-data-7.1.0.log Build URL: beefy8.nyi.freebsd.org/build.html?mastername=main-armv6-default&build=pebf5105f9a4d_s23024f004a Log: =>> Building science/cp2k-data build started at Fri Oct 29…

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Reg relax_multip

Hello users, Can somebody enlighten me on the actual use of the relax_multip keyword?  As per the manual, the keyword Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow the Aufbau principle.  So while performing UKS based simulations, does it mean…

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Is that possbile to use orbital free DFT code to to drive ab initio MD in CP2K?

Hi there is a OF method in CP2K (DFT/QS/METHOD OFGPW). However, this has never been used for production and is not actively developed. It certainly misses many options from state-of-the-art implementations. If you just want to use CP2K as a MD driver for an external program, it will be easier to use i-Pi or ASE. …

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Barostat cp2k error

Barostat cp2k error 08-10-2021 right! like your idea. suggest error barostat cp2k attentively would read, but has CP2K or with plane-wave-based codes such as Error. Espresso. In doing so, the Rahman barostat The statistical…

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Error in compiling cp2k 8.1

Dear all, I used the toolchain to set the environment, and the result (attached as toolchain.log) looks fine. Errors appear when compiling cp2k-8.1 with intel 18.0.5. Here is part of them extracted from the make.log (attached): cmp: CP2K/cp2k-8.1_t0608/cp2k-8.1/obj/git-ref: No such file or directory cp2k-8.1/src/grid/ref/grid_ref_task_list.c(446): error #3656: variable “old_transpose” may be…

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Accepted cp2k 8.2-1 (source) into experimental

—–BEGIN PGP SIGNED MESSAGE—– Hash: SHA256 Format: 1.8 Date: Sat, 02 Oct 2021 11:17:59 +0200 Source: cp2k Architecture: source Version: 8.2-1 Distribution: experimental Urgency: medium Maintainer: Debichem Team <debichem-de…@lists.alioth.debian.org> Changed-By: Michael Banck <mba…@debian.org> Changes: cp2k (8.2-1) experimental; urgency=medium . * New upstream point release. * debian/control (Build-Depends): Bump libxc-dev version…

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missing variable in OpenMP clause?

I’m trying to compile the CP2K trunk (revision 12663) with the Intel compiler and OpenMP. I get an error error #6752: Since the OpenMP* DEFAULT(NONE) clause applies, the PRIVATE, SHARED, REDUCTION, FIRSTPRIVATE, or LASTPRIVATE attribute must be explicitly specified for every variable.   [CNT]  in the file pw_methods.F. There are 3 offending…

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Raman spectra with cp2k – details of output files

Hello everyone,  Since I intend to calculate the Raman spectra using AIMD, I followed the tutorial on the cp2k website which uses the .cube files from cp2k and the Travis software for calculating the Raman spectra.  However, after calculating the raman spectra, I get different spectra files:1) spectrum_raman_aniso_ct_ 2) spectrum_raman_depol_ratio_ct_ 3) spectrum_raman_iso_ct_ 4) spectrum_raman_ortho_ct_…

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Calculating band gap in CP2K

Hi, I am trying to calculate band gap in CP2K for an electrolyte. On the internet, I found two ways to find the band gap. i) Look into one of the .pdos files generated by CP2K and find the energies where the occupation number changes from 2 to 0. Subtract…

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SCF calculation can not converge

Dear CP2K community,       I am a new CP2K’s user and recently started to CP2K for calculating a periodic system, like alloy slab. I need to run a geometry optimization, (before this opt step , I had tried use same structure without vacuum ,it can be converged )but…

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Problem of calculating melt structure with cp2k ab initio calculation method

At present, based on the ab initio calculation of the cp2k running silicate melt structure, the atoms in the initial structure are randomly distributed, and there are a total of 266 atoms. Through the xyz file, it is found that the system continues to expand during the running process, and…

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MXene TI2CO2 monolayer GEO_OPT gets stuck

Hello All, I created a Ti2CO2 monolayer (MXene)  that I will attach as an xyz file. I want to run GEO_OPT on this structure with periodic boundary conditions only in the XY directions. In my output RESULTS file  the first SCF converges in 106 steps, but then the file is…

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My symmetry-equivalent sites don’t have the same energy

Hello! Help, my symmetry-equivalent sites don’t have the same energy! __The problem:__ My system is insulating and antiferromagnetic Cr2O3 with a positive interstitial H in a hexagonal supercell. There are 6 equivalent* sites in a ‘doughnut’ around a large interstitial region. When I compute the total energy of these sites…

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CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations

Abstract CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-theart ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is…

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Plot of Electron Density Difference

Dear CP2K Users, I am currently learning how to make a plot of electron density difference for a system containing a molecule adsorbed on slabs. In order to do this, I have to first obtain cube files that have information on electron density. Since it is my first…

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cp2k9 under cygwin: bomd at graphite: slow?

Good day/good evening everybody: recently I compiled cp2k version 9 under Cygwin,and I am using it with BOMD to try predicting possible favourable orientations of small aromatic molecules next to graphite. I attach here one of trial examples, where a small aromatic moleculeis overwhelmed by the original slightly unfavourable initial…

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Industry Trends, Growth, Size, Segmentation, Future Demands, Latest Innovation, Sales Revenue by Regional Forecast

The latest research report on Molecular Dynamics Software market meticulously explains the key factors influencing the industry performance over 2021-2026, so as to help stakeholders gain a competitive edge. Further, it validates the forecasts mentioned through statistical data and proven research methodologies. Besides, the document offers recommendations to assist firms…

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The bulk modulus of diamond calculated by LAMMPS and CP2K(MM) is very different

Dear All, Firstly, I calculated bulk modulus of diamond by cp2k with QS METHOD, the lattice constant varied from 3.537 to 3.607, then the bulk modulus was calculated to 434.85 GPa by fitting the correlation between volume and energy (Birch–Murnaghan equation of state). And the result matches the real experiment.  Then, I calculated bulk modulus of diamond…

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cp2k cannot exit from queue when calculates large system being interfaced with ASE

Dear cp2k users and experts, I want to use ASE as a job submission tool on supercomputer and further I plan to use ASE to perform Genetic Algorithm global optimization. However, I find for relatively large system containing more than 200 atoms (generated by GA, so it is always a…

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