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Description:
Discussion Group for the CP2K program.
CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems.
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view results
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hello everyone how I can see the results of CP2K; free software other than VMD thank you in advance
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single output file with defined name
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Hello,
I am still learning how to use cp2k and I would like to print the
forces in a single files with the name "work.frc". However at every
run I get lots of small files:
PROJECT-1.restart
PROJECT-1.restart.bak-1 to PROJECT-1.restart.bak-3
PROJECT-BFGS.Hessian
PROJECT-RESTART.wfn
PROJECT-RESTART.wfn.bak-1 to PROJECT-RESTART.wfn.bak-3... more »
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Printing MO eigenvalues
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Dear all,
I'm trying to get MO eigenvalues from a GPW calculation.
I tried using the following
&PRINT
&MO MEDIUM
EIGENVALUES
&END MO
&END PRINT
inside the &DFT section.
This does print MO eigenvalues, but they're all 0.
Is this not the way to get MO eigenvalues?
Any pointer to where I can find the appropriate information... more »
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forrtl: severe (41): insufficient virtual memory
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Hello,
I am new to cp2k. I would like to launch a simple job that was send to
me.
&FORCE_EVAL
METHOD Quickstep
&DFT
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&SCF
EPS_SCF 1.0E-6
&MIXING
METHOD DIRECT_P_MIXING... more »
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Density hits boundary
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While performing a BOMD with a wavelet poisson solver, if the density hits the boundary of the box (and hence produces a warning), is it better to continue the simulation by (a) centering the system within the box, or (b) increasing the box size? Is there a difference between the two? Thanks LS
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OpenMP + MPI Functionality
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I've been trying to install the psmp (OpenMP + MPI) variant of CP2K
(the 2.2 version from Oct, 2011) on a Linux cluster here. I've tried
different compilers (ifort 12.0.4.191, gfortran 4.4) and MPI libraries
(OpenMPI 1.4.4 and 1.5.5, MPICH2 1.4.1) and while I've had no
difficulty compiling a binary, it invariably crashes rapidly on the... more »
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ab initio md of lithium fluoride
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Hello all: I'm a newbie from the classical MD world. Recently, I've been attempting to run QS dynamics on the rock salt structure of LiF at 300K to get my feet wet. My simulations are on the 2x2x2 supercell of the cubic crystal structure. The simulation runs and the thermodynamic properties (temp,... more »
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Compile cp2k with CUDA on mac osx
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Hello all,
I am trying to compile cp2k with CUDA on a macpro. I have 2 nvidia
quadro 4000 cards for GPU computation. However, when trying to
compile, the compiler is looking for -lrt which is the Posix real time
library as I understand. However... this is not supported on a mac.
How can I work around this?... more »
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Basis sets for gold clusters
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Dear all,
I'm new to cp2k. I want to do structural optimization for gold clusters using cp2k.
Could anyone tell me which basis set is suitable?
Thank you for your any help!
Best Regards
Jian Lv ****************************** ****************************** *
Jian Lv (吕健) grad. student... more »
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UV absorption spectra with Real Time Propagation
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Dear CP2K users/developers
I am trying to calculate the absorption frequencies and intensities of
an organic system with CP2K and from what I read it could be
accomplished with Real Time Propagation using the sheme:
1. Time-propagate KS equations and record time-dependent dipole
moments.
2. Spectra is obtained by Fourier transforming dipole moments... more »
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