CRYSTAL news

CRYSTAL17

The new version of CRYSTAL is available and can be downloaded from the CRYSTAL solutions web site

The CRYSTAL Team is pleased to announce the release of CRYSTAL17 (current version: v1.0.1).
CRYSTAL17 is a major release and the most relevant new features are:

  • Implementation of the DIIS convergence accelerator (set as a default) for the SCF and CPHF/KS (first- and second-order) self-consistent procedures
  • Implementation of a fully-automated scheme for the evaluation of volume-dependent thermal properties through the Quasi-harmonic Approximation (QHA). Lattice thermal expansion (isotropic and anisotropic), constant-pressure thermodynamic properties, P-V-T equation-of-state, Gruneisen parameters, thermal dependence of the bulk modulus (isothermal and adiabatic) are computed;
  • Implementation of Grimme’s -D3 correction of DFT for dispersive interactions (including both two- and three-body terms) with all default parameters stored internally in the code (not to be given by input).
  • Implementation of the Grimme’s geometrical CounterPoise (gCP) empirical correction to remove the BSSE
  • Composite methods for molecular crystals, namely: HF-3c and PBEh-3c
  • Implementation of new range-separated hybrid functionals based on the ITYH scheme: LC-BLYP, SC-BLYP, CAM-B3LYP
  • Extension of the CPHF/KS module to some range-separated hybrids, namely: wB97, wB97-X, LC-BLYP, SC-BLYP, CAM-B3LYP, RSHXLDA
  • Automated implementation of self-consistent hybrid functionals
  • Possibility of fractional charge and spin
  • Hirshfeld-I partitioning scheme for the electron charge density
  • Dynamic first hyper-polarizability (Second Harmonic Generation and Pockels tensors)
  • Extension of the calculation of the second hyper-polarizability to open-shell systems when using LDA and GGA functionals
  • Vibrational contribution to first hyper-polarizability
  • Calculation of the elastic tensor under hydrostatic pressure; complete directional analysis of elastic wave velocities through merge of the AWESOME code
  • Analytical piezoelectric tensor through a CPHF/KS approach
  • Nuclear-relaxation contribution to elastic and piezoelectric tensors through the evaluation of the "internal-strain" tensor
  • Calculation of the Piezo-optic tensor
  • Total and projected vibrational density-of-states (VDOS); Neutron-weighted VDOS for Inelastic Neutron Scattering (INS)
  • Evaluation of the spin-contamination
  • Restored option for Restricted-Open Hartree-Fock (ROHF)
  • Calculation of the XRD spectrum from XRD structure factors
  • 3D plotting of crystalline orbitals
  • Evaluation of electronic transport properties (electron conductivity, Seebeck) using semiclassical Boltzmann transport theory and analytical evaluation of band velocities
  • Interface with the WanT public code to evaluate the coherent electron transport
  • CRYSPLOT: A new web-oriented application for an easy visualization of computed properties



NOMAD Repository supports CRYSTAL

The NOMAD Repository now supports the CRYSTAL code and its users. They offer uploading, downloading, sharing, assigning DOIs, and more. Storing is guaranteed for at least 10 years, free of charge.

Claudio Marcelo Zicovich-Wilson (1957-2016)

Obituary

Our dear friend and colleague Claudio Marcelo Zicovich-Wilson tragically passed away from a stroke, on November 3, 2016.

Claudio was born in Buenos Aires (Argentina) in 1957, where he graduated in Chemistry in 1985. He got his Ph.D. from the University of Valencia in 1994. From 1995 to 1998 he was in Torino as a postdoc. During those years he started a collaboration with the Torino group on the development of the CRYSTAL program that lasted for 21 years (the last e-mail that Claudio sent to the group in Torino is dated 29/10/2016 and contains a long list of developments he had in mind for the next versions of the program). From 1998 to 2000 he was researcher at the Technological Chemistry Institute-ITQ (Spain) and from 2001 he became full professor at the Autonomous University of Morelos State (Mexico).

Claudio has been one of the main authors of 5 major releases of the program (CRYSTAL98, 03, 06, 09 and 14) and a lecturer to most of the CRYSTAL-based summer schools that have been held in the last 20 years in Italy, Spain, USA, Germany, UK, France, Mexico, Argentina, Brazil.

His original contributions to the development of the CRYSTAL program and more generally to solid state computational chemistry are countless: in the mid 90s he formally developed and implemented the use of symmetry-adapted crystalline orbitals for SCF-LCAO periodic calculations within the Hartree-Fock and Density-Functional-Theory frameworks, which allows to efficiently exploit point-symmetry and drastically reduce the computational cost of such demanding calculations; he devised a scheme for localizing crystalline orbitals into Wannier functions in a periodic LCAO scheme; he worked at the implementation of many options of the geometry optimizer, of vibrational features such as infrared intensities and LO/TO splitting of solids; he developed an original scheme for the transition-state search in periodic systems, and many others. For the upcoming CRYSTAL17 version of the program, he recently implemented a scheme for the evaluation of Hirshfeld charges. He authored more than 130 papers published in international journals.

Beside being an excellent quantum-chemist and a beautiful person, Claudito (as we all used to call him) was family. Because of his human and empathic character he has never just been a colleague or collaborator but rather a caring son, brother, uncle, father to many of us during all these years.

His day-by-day work on the program will be deeply missed by all of us as well as his irony, his Argentinian humor, his colorful shirts and tasteful hats, the sound of his guitar.

Hasta siempre Claudito



CRYSTAL14 (v1.0.4)

The CRYSTAL Team is pleased to announce the release of CRYSTAL14 v1.0.4 (released on 26/04/2016).

Version 1.0.4 is mainly a bugfix release.
All users are encouraged to upgrade to v1.0.4 as soon as possible.

This is the list of options which have been fixed in the v1.0.4 version of CRYSTAL14:

  • Electronic band structure for open-shell systems (asymmetric k-points only)
  • Piezoelectricity of 1D and 2D cases (non-periodic directions fixed)
  • Piezoelectricity for open-shell systems
  • BREAKELAST option restored
  • ATOMINSE+SUPERCELL combination fixed
  • Cell gradients for charged systems
  • Range-separated hybrids (conflict with bipolar approximation fixed)
  • Some static limits for CLUSTER option have been relaxed
  • Small fixes (normalization, k-points coordinates) in phonon bands and density-of-states
  • CUBE format for 3D plots of charge density and electrostatic potential fixed
  • Various fixes in restart options of vibration frequencies + IR and Raman intensities calculation
  • HJS exchange hole for open shell systems. This affects HSE06, HSEsol, HISS, LC-wPBE, LC-wPBEsol and LC-wBLYP functionals.
  • Fixes in the POTC option



Roberto Orlando (1961-2016)

Obituary

Our dear friend and colleague Roberto Orlando passed away prematurely, after a long and courageous battle against cancer, on April 19, 2016 at the age of 55.

Born in 1961, he graduated in Chemistry in 1986 at the University of Torino. His career started in the Theoretical Chemistry Group of the University of Torino. From 1997 to 2012, he was faculty researcher at the University of Eastern Piedmont. In 2012, he came back at the University of Torino, where he was associate professor in Physical Chemistry since 2014.

Since his M.Sc. degree, Roberto has been developing and applying theoretical quantum mechanical methods for the ab initio study of the electronic structure of solids. He was one of the main developers of the CRYSTAL code. His contribution in this respect has been invaluable. He organized and was a speaker at numerous international schools on ab initio modelling of solids over the years. His passion for research and teaching was recognized by his international colleagues and students.
Beside being an excellent scientist, Roberto has always been a sweet and caring person.

All those who have worked and interacted with him, all his friends, colleagues and students, will deeply miss him.



CRYSTAL14 (v1.0.3)

The CRYSTAL Team is pleased to announce the release of CRYSTAL14 v1.0.3 (released on 03/09/2014).

Version 1.0.3 is mainly a bugfix release.
All users are encouraged to upgrade to v1.0.3 as soon as possible.

This is the list of options which have been fixed in the v1.0.3 version of CRYSTAL14:

  • Calculation of IR intensities and Piezoelectric tensor in MPP (massive parallel) mode
  • Phonon dispersion for 1D systems
  • Scan over internal coordinates
  • PREOPTGEOM and BUNITSDECO options in the FREQCALC block
  • Electronic band structure for systems without symmetry
  • Combination of Raman intensities and Grimme correction
  • Iterative optimization of atomic coordinates and cell
  • Piezoelectric constants for 1D systems
  • Calculation of X-ray structure factors with shrinking factor set to 1
  • LC-wBLYP functional
  • Combination of ROTREF and PPAN options



CRYSTAL14

The CRYSTAL Team is pleased to announce the release of CRYSTAL14 (v1.0.1)

The new version of CRYSTAL can be downloaded from the CRYSTAL solutionsweb site

CRYSTAL14 is a major release and the most relevant new features are:

  • Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme
  • Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...)
  • Raman and IR intensities through a CPHF/KS approach
  • Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems
  • New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids
  • Automatic generation of fullerene-like structures
  • New tools to model low-dimensionality systems (nanorods, nanoparticles, ...)
  • New tools for the treatment of solid solutions
  • Improved Massive-parallel version (MPPcrystal - distributed memory)
  • Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids
  • Internal interface to TOPOND for topological analysis of the charge density



CRYSTAL09 v2.0.1

The CRYSTAL Team is pleased to announce the release of CRYSTAL09 v2.0.1

Version 2.0.1 is mainly a bugfix release.
All users are encouraged to upgrade to v2.0.1 as soon as possible

Binaries and objects

CRYSTAL09 for Unix/Linux/MacOSX is supplied as binary executables or object files for a number of supported architectures (see http://www.crystal.unito.it/platforms.html). Precompiled executables include sequential (crystal, properties) and replicated data parallel version (Pcrystal). The massive parallel version (distributed memory) is only supplied as object files.
Not all binary executables are available to be downloaded, yet.

To avoid compatibility problems with pre-compiled binaries, users are kindly invited to compile executables by starting from object files. This allows one to link specific MPI libraries for parallel execution.

How to download CRYSTAL09 v2.0.1

  • Users who registered at the CRYSTAL registration web site can download the code at the following links:

    If possible, users are kindly invited to download files from the CRYSTAL Solutions web site.

  • Users who registered at the CRYSTAL Solutions web site can download the code by using their account details

List of changes

Here is a list of the main changes in v2.0.1 as compared to v1.0.1.

Geometry optimization
The algorithm has been changed when a step yields an increase in the total energy. The calculation of the gradients is now skipped until the total energy decreases.

Vibrational frequency calculation

  • A new option has been added (i.e. NEGLEFRE) to allow users to remove the first n-th vibrational modes in the calculation of thermodynamic functions.
  • When using SCELPHONO/DISPERSION thermodynamic quantities are now referred to the primitive unit cell.

GRIMME's empirical dispersion correction (option GRIMME)
A bug has been fixed in the Grimme's correction for the cell gradients of non-orthogonal Bravais lattices.

Elastic constants calculation (keyword ELASTCON)
The code for the calculation of elastic constants has been deeply revised.
Thanks to Elisa Albanese and Alessandro Erba for helping in revising the code.

  • Fixed a printing error for triclinic systems
  • Fixed a problem with non-primitive monoclinic systems
  • Removed a bug with hexagonal/rhombohedral crystals
  • The restart option has been modified to make it more stable and flexible. Calculations can be restared from any deformation and the number of points can be increased as well. For instance, a 5-point calculation can start from a previous 3-point calculation
WARNING: With v2.0.1, the compatibility between ELASINFO.DAT v1.0.1 and ELASINFO.DAT v2.0.1 is broken. Therefore, calculations cannot restart from previous data files.
We apologize for any inconvenience.

Configuration counting and cluster expansion
Due to a bug of the code, in the CONFCOUNT option the DATAFORFIT, SOLSOL and MAGNET keywords have been disabled.
Work is in progress to fix the bug.



New web site for registration and download of CRYSTAL/CRYSCOR

From December 2012, the CRYSTAL and CRYSCOR codes are distributed through Aethia srl, a small company that represents an interface (denoted as Crystal Solutions) to CRYSTAL and CRYSCOR users.

The new web site is: www.crystalsolutions.eu

Ordering, payments, download, installation, advice about hardware and other activities unrelated to the use and development of the code will be available through the new web site.

This will allow users to have:

  • a faster management of purchase orders and requests
  • increased security in personal data handling and money transfer
  • an up-to-date professional technical knowledge of hardware and web publishing, where Aethia srl owns a great experience

Information about the use and development of the code, tutorials, schools and related events will remain on this web site.

All registered CRYSTAL09 users can access to the new web site through the following link by using their e-mail address and password.



New support form for CRYSTAL/CRYSCOR users

Support to CRYSTAL users is supplied through the new web site. Users can submit questions by filling the Support Request Form

There are three types of requests:

  • Administrative/Commercial issues: for supporting users with administrative questions (e.g. registration, quotation, payment, invoice, ...) and download of the codes
  • Technical Support CRYSTAL: to help CRYSTAL users with problems related to execution, errors, input,...
  • Technical Support CRYSCOR: to help CRYSCOR users with problems related to execution, errors, input,...

Although the previous e-mail addresses (crystal-support@unito.it and crystal@unito.it) will be still available, users are kindly request to use the new support form.



Awards

The Theoretical and Computational Chemistry of the Italian Society of Chemistry has established the "Cesare Pisani" Gold Medal in memory of our colleague who died in 2011. The medal is awarded to scientists who are advanced in the field of Theoretical and Computational Chemistry.

The CRYSTAL Team is proud to announce that Prof. Roberto Dovesi is the recipient of the 2012 "Cesare Pisani" Gold Medal of the Italian Society of Chemistry for his ability to combine top level scientific rigor and technical skills that allowed him to optimally lead the development of one of the most well-known computational tools for solid state chemistry and physics.



Obituary

Our dear friend and colleague Cesare Pisani died on July 17, 2011.

Born in 1938, he graduated in Physics in 1963 at the University of Milano. His career took place in the University of Torino, where he became full professor in Quantum Chemistry in 1981. In 2009, he was awarded the title of Emeritus Professor of the University of Torino.

Throughout his scientific activity, he has been one of the leaders of the Theoretical Chemistry Group of the University of Torino. For almost forty years he has been developing and applying theoretical quantum mechanical methods for ab initio study of the electronic structure of solids. His pioneering developments have been implemented in the computer codes: CRYSTAL, EMBED and CRYSCOR, now extensively used by the solid state community throughout the world.

His scientific contribution in the computational quantum chemistry and physics is invaluable. In addition to his outstanding professional qualities, Cesare has been a wonderful and caring person. We owe him a debt of gratitude for his friendship and patient guidance.

All those who have worked and interacted with him, all his friends, colleagues and students, will deeply miss him.



Obituary

Carla Roetti has died on September 7, 2010.

She graduated in chemistry (1967) at the University of Torino, where she became Associate Professor in Physical Chemistry in 1980.

Throughout her scientific activity, she has been one of the leaders of the Theoretical Chemistry Group of that University. For almost forty years she has been involved with her colleagues in the quantum mechanical ab initio study of the electronic properties of solids and in the implementation of related algorithms and computer codes, in particular of CRYSTAL.

Her contribution in this respect has been invaluable. Since the release of the first public version of CRYSTAL (1988) and throughout all the subsequent ones, she has had a leading role in caring the maintenance, the full portability, the documentation and testing of the new features of the code, and the support to the users.

All those who have worked and interacted with her will deeply miss her.



Obituary

Alessio Meyer was a second year PhD student of the Theoretical Chemistry Group in Torino, when he suddenly and unexpectedly died on 23/12/2009.

He was a dear friend to all of us, and a most valuable scientific collaborator.

An account of his activity in our group is reported here.