The CRYSTAL program has been jointly developed by The Theoretical Chemistry Group at the University of Torino (Italy) and theComputational Materials Science Group at Daresbury Laboratory (U.K.).
The CRYSTAL package performs ab initio calculations of the ground state energy, electronic wave function and properties of periodic systems.
Hartree-Fock or Kohn-Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of Density-Functional theory) can be used.
Systems periodic in 0 (molecules, 0D), 1 (polymers, 1D), 2 (slabs, 2D), and 3 dimensions (crystals, 3D) are treated on an equal footing.
In each case the fundamental approximation made is the expansion of the single particle wave functions ('Crystalline Orbital', CO) as a linear combination of Bloch functions (BF) defined in terms of local functions (hereafter indicated as 'Atomic Orbitals', AOs).
The local functions are, in turn, linear combinations of Gaussian type functions (GTF), whose exponents and coefficients are defined by input. Functions of s, p, and d symmetry can be used. Also available are sp shells (s and p shells, sharing the same set of exponents). The use of sp shells can give rise to considerable savings in CPU time.
The program can automatically handle space symmetry: 230 space groups, 80 layer groups, 99 rod groups, 45 point groups are available. In the case of polymers it cannot treat helical structures (translation followed by a rotation around the periodic axis). However, when commensurate rotations are involved, a suitably large unit cell can be adopted.
Point symmetries compatible with translation symmetry are provided for molecules.
Input tools allow the generation of slabs (2D system) or clusters (0D system) from a 3D crystalline structure, the elastic distortion of the lattice, the creation of a super cell with a defect and a large variety of structure editing.
Previous releases of the software in 1988 (CRYSTAL88), 1992 (CRYSTAL92), 1996 (CRYSTAL95), 1998 (CRYSTAL98) and 2003 (CRYSTAL03) have been used in a wide variety of research with notable applications in studies of stability of minerals, oxide surface chemistry, and defects in ionic materials. See:
In each case the fundamental approximation made is the expansion of the single particle wave functions ('Crystalline Orbital', CO) as a linear combination of Bloch functions (BF) defined in terms of local functions (hereafter indicated as 'Atomic Orbitals', AOs).
The local functions are, in turn, linear combinations of Gaussian type functions (GTF), whose exponents and coefficients are defined by input. Functions of s, p, and d symmetry can be used. Also available are sp shells (s and p shells, sharing the same set of exponents). The use of sp shells can give rise to considerable savings in CPU time.
The program can automatically handle space symmetry: 230 space groups, 80 layer groups, 99 rod groups, 45 point groups are available. In the case of polymers it cannot treat helical structures (translation followed by a rotation around the periodic axis). However, when commensurate rotations are involved, a suitably large unit cell can be adopted.
Point symmetries compatible with translation symmetry are provided for molecules.
Input tools allow the generation of slabs (2D system) or clusters (0D system) from a 3D crystalline structure, the elastic distortion of the lattice, the creation of a super cell with a defect and a large variety of structure editing.
Previous releases of the software in 1988 (CRYSTAL88), 1992 (CRYSTAL92), 1996 (CRYSTAL95), 1998 (CRYSTAL98) and 2003 (CRYSTAL03) have been used in a wide variety of research with notable applications in studies of stability of minerals, oxide surface chemistry, and defects in ionic materials. See:
Getting started with CRYSTAL
CRYSTAL performs two tasks:
| program | task |
| crystal | wave function calculation (geometry can be optimized) |
| properties | wave function analysis and one electron properties calculation. |
Wave function calculation
The input to CRYSTAL is strongly affected by the birthday date of the program (1978). A "continuity principle", "old input must work with the new program" was applied until CRYSTAL06.
The input deck for wave function calculation, an ASCII text file, is read by the program crystal.
At difference with the previous release, the CRYSTAL09 input to crystal includes a title and three sections (referred to as "blocks").
Each block consists of keywords (cases insensitive, written left justified) and numerical parameters (free format).
Every block ends with the keyword END (mandatory: 3 characters only are interpreted, any ending is allowed, ENDgeom, ENDbas, etc etc) orSTOP. The latter will cause immediate termination of execution.
Optional keywords can be present in each section.
Extended information on input features are in "CRYSTAL User's Manual".
Extended information on input features are in "CRYSTAL User's Manual".
The input deck has the following structure (mandatory data)
| Title | |
| input block 1 | Geometry input (see tutorials: geometry editing and geometry optimization) standard geometry input optional geometry optimization and editing keywords END |
| input block 2 | Basis set input (see tutorial: basis set) standard basis set input optional basis set related keywordsEND |
| input block 3 | Single particle Hamiltonian (default: RHF) and SCF control (see tutorial: Hamiltonian, computational parameters and SCF) SHRINK sampling in reciprocal space (for 1D-2D-3D systems only) optional general information and SCF related keywords END |
We consider MgO bulk as a case study. MgO is for CRYSTAL what is water for molecular codes.
MgO crystallizes in a cubic cell with a rock-salt structure. The crystal structure can be described as a fcc lattice of Mg ions with O ions occupying all the octahedral holes or vice versa. The rock-salt structure is the most common for MX compounds. MgO is an important oxidic system in minerals, in defective systems as well as in adsorption phenomena. Therefore, despite its simplicity, MgO has been the subject of many research studies.
Complete input for MgO wave function calculation follows, adopting the default values of all computational parameters. A minimal basis set, STO-3G, is adopted. Such a basis set is too poor to give a good wave function, but allows easy explanation of the input.MgO crystallizes in a cubic cell with a rock-salt structure. The crystal structure can be described as a fcc lattice of Mg ions with O ions occupying all the octahedral holes or vice versa. The rock-salt structure is the most common for MX compounds. MgO is an important oxidic system in minerals, in defective systems as well as in adsorption phenomena. Therefore, despite its simplicity, MgO has been the subject of many research studies.
| Section | CRYSTAL input | Description | ||
| 0) Title | MgO bulk | Title | ||
| 1) Geometry Input | CRYSTAL 0 0 0 225 4.21 2 12 0. 0. 0. 8 0.5 0.5 0.5 | Dimensionality of the system Crystallographic information (3D only) Space Group number Lattice parameter(s) (Angstrom) Number of non equivalent atoms Conventional atomic number and fractional coordinates of the atoms | ||
| Optional keywords | ||||
| END | End of the geometry input section | |||
| 2) Basis set Input | 12 3 1 0 3 2. 0. 1 1 3 8. 0. 1 1 3 2. 0. 8 2 1 0 3 2. 0. 1 1 3 6. 0. 99 0 | Mg:atomic number and number of shells Basis set input: code, type, nr. of primitives, formal charge and scale factor of the gaussian exponents in the shell Oxygen basis set: 2 shells 1:STO-nG; 0,s shell;3 primitives,2 elec;standard Pople scale factor 99: end of basis set definition | ||
| Optional keywords | ||||
| END | End of the basis set input section | |||
| 3) Hamiltonian, computational parameters and SCF input | Optional keywords | Default choice: Restricted Hartree Fock | ||
| SHRINK | Keyword to specify shrinking factors | |||
| 8 8 | Reciprocal space integration parameters | |||
| Optional keywords | ||||
| END | End of the SCF input section |
Few comments on the input data, fully explained in the related tutorials.
0. Title
The title section consists of one line (max 80 characters) of descriptive information about the job. It is not processed, but printed in the output.
The title section consists of one line (max 80 characters) of descriptive information about the job. It is not processed, but printed in the output.
1. Geometry input
| CRYSTAL | Translational symmetry of the system: 3D |
| 0 0 0 | crystallographic information (setting of the origin, space group code) |
| 225 | space group number |
| 4.21 | minimal set of cell parameters (a,b,c,alpha, beta, gamma): fcc cubic, 1 parameter, a |
| 2 | number of non-equivalent atoms |
| 12 0. 0. 0. | conventional atomic number and fractional coordinates of Mg |
| 8 0.5 0.5 0.5 | conventional atomic number and fractional coordinates of O |
| END | No geometry editing - the geometry to compute the wave function is defined |
The translational symmetry of the system is defined by the keywords (written left justified):
CRYSTAL 3D
SLAB 2D
POLYMER 1D
MOLECULE 0D - no translational symmetry
SLAB 2D
POLYMER 1D
MOLECULE 0D - no translational symmetry
Keyword EXTERNAL reads geometry from an external file. See CRYSTAL User's Manual.
The symmetry operators are automatically generated according to the space group.
CRYSTAL refers to the primitive cell only (see geometry input). The two atoms in the primitive cell of bulk MgO are in a special crystallographic position, of multiplicity 1. If the multiplicity of the position is greater than 1, all atoms symmetry related are generated.
Subsequent edit of the structure (optional) is obtained by inserting keywords before the string END.
Geometry input examples for a number of structure are available in Chapter 4 of CRYSTAL User's Manual and in the Geometry Input directory
The local functions of the crystalline basis set are of the same type of the ones used in molecular codes.
For each centre, usually an atom, the associated basis set of contracted gaussian functions is defined.
The basis set type "1" defines a STO-nG basis set
For each centre, usually an atom, the associated basis set of contracted gaussian functions is defined.
The basis set type "1" defines a STO-nG basis set
| 12 3 1 0 3 2. 0. 1 1 3 8. 0. 1 1 3 2. 0. 8 2 1 0 3 2. 0. 1 1 3 6. 0. 99 0 | 12 conventional atomic number (Mg) 3 number of shells 3; s (1AO), sp (4AO), sp(4AO) type, => 9 AO for MgO atom. Definition of the 3 shells follows. First shell: 1 BS input code (STO-nG); 0 shell type (s) 3 number of primitives 2. formal shell charge 0. scale factor - standard Pople value for STO-nG is used when the value is 0. 2nd shell - STO-3G, sp type (1), formal charge 8, standard scale factor 3rd shell - STO-3G, sp type (1), formal charge 2, standard scale factor 8 conventional atomic number (O)) 2 number of shells 3 (s, sp => 5AO) 1 BS input code (STO-nG) 0 shell type (s) 3 number of primitives 2. formal shell charge 0. scale factor - Pople value for STO-nG when the value is 0. 2nd shell - STO-3G, sp type (1), formal charge 6, standard scale factor 99 formal atomic number - end of BS definition | |
| END | End of the basis set input section |
The "conventional atomic number" links the basis set to the atoms entered in geometry input (see Basis Set Input).
The electronic configuration of the atoms is used in the calculation of the atomic wave function only (when the guess for SCF is a superposition of atomic densities).
The number of electrons attributed to an atom is the sum of shell charges. In this example, 12 electrons are attributed to Mg, and 8 to O; an ionic configuration (0 electrons to the 3rd Mg shell, and 8 electrons to the second O shell) could lead to a better guess for a highly ionic system like MgO.
The electronic configuration of the atoms is used in the calculation of the atomic wave function only (when the guess for SCF is a superposition of atomic densities).
The number of electrons attributed to an atom is the sum of shell charges. In this example, 12 electrons are attributed to Mg, and 8 to O; an ionic configuration (0 electrons to the 3rd Mg shell, and 8 electrons to the second O shell) could lead to a better guess for a highly ionic system like MgO.
Basis set input examples are available in Chapter 4 of CRYSTAL User's Manual .
Basis sets STO-3G for all atoms from Z=1 to Z=54 are given in sto-3g_basis file.
Basis sets STO-3G for all atoms from Z=1 to Z=54 are given in sto-3g_basis file.
| SHRINK | Keyword to specify reciprocal space integration parameters (shrinking factors) | |
| 8 8 | 8 shrinking factor - Pack Monkhorst net 8 shrinking factor Gilat net | |
| END | End of the Hamiltonian and SCF input section |
Default values are supplied for Hamiltonian (Restricted Hartree-Fock, RHF), truncation criteria of Coulomb and exchange sums, type of run (sequential, traditional SCF, integrals stored on disk).
The only mandatory choice (for periodic systems) is the definition of the sampling in reciprocal space (lattice vectors b1, b2, b3) to compute Fermi energy. The input datum is the number of segments the first reciprocal lattice vector (b1) is subdivided to generate a commensurate net of k points in the first Irreducible Brillouin Zone (IBZ).
The Hamiltonian matrix computed in direct lattice, Fg, is Fourier transformed at the given k points to obtain Fk. Eigenvalues Ek and eigenvectors Ak are computed at each k point by solving the equation:
The Hamiltonian matrix computed in direct lattice, Fg, is Fourier transformed at the given k points to obtain Fk. Eigenvalues Ek and eigenvectors Ak are computed at each k point by solving the equation:
Hk Ak = Sk Ak Ek
All quantities referring to the k points of the "Gilat net" are computed by interpolation of the values calculated exactly at the k points of the Pack-Monkhorst net, and used to find the value of the Fermi energy by integration. When the system is an insulator, no bands are partially occupied, there are as many occupied bands as electrons. The Gilat shrinking factor can have the same value as Pack-Monkhorst.
Default values are chosen for convergence criteria, convergence tools as well as bands occupancy.
A record with END is required to close the third input block.
Note: A test run to check the input and estimate the computational resources to be allocated is performed by inserting the following keywords:
| keyword | insert in block | supply input blocks | test |
| TESTGEOM | 1 | 1 | geometry |
| TESTPDIM | 3 | 1-2-3-4 | geometry, basis set, symmetry |
| TESTRUN | 3 | 1-2-3-4 | geometry, basis set, symmetry, disk space allocation |
A quick tour of CRYSTAL output
The following output is produced when running crystal with MgO input deck presented above..
| Header of CRYSTAL. It reports the CRYSTALversion and the main authors of the code | ******************************************************************************* * * * CRYSTAL09 * * develop : 1.0 * * December 22, 2009 - parallel executable * * * * * * * * MAIN AUTHORS * * * * R. DOVESI(1,10), V.R. SAUNDERS(2), C. ROETTI(1,10), R. ORLANDO (1,3), * * C.M. ZICOVICH-WILSON(1,4), F. PASCALE(5), B. CIVALLERI(1,10), K. DOLL(6), * * N.M. HARRISON(2,7), I. J. BUSH(2), Ph. D'ARCO(8), M. LLUNELL(9) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * http://www.crystal.unito.it * * (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - CCLRC DARESBURY (UK) * * http://www.cse.clrc.ac.uk/cmg/CRYSTAL/ * * (3) UNIVERSITA' DEL PIEMONTE ORIENTALE - ALESSANDRIA (ITALY) * * (4) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (5) UNIVERSITE' HENRI POINCARE' - NANCY (FRANCE) * * (6) MPI FUER FESTKOERPERFORSCHUNG - STUTTGART (GERMANY) * * (7) IMPERIAL COLLEGE - LONDON (UK) * * (8) UNIVERSITE' PIERRE ET MARIE CURIE - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * * http://www.crystal.unito.it * ******************************************************************************* |
| Date and solar time | EEEEEEEEEE STARTING DATE 15 07 2006 TIME 16:23:36.8 |
| Title section from input | MgO bulk |
| 3D system Summary of crystallographic information. Lattice parameters of the conventional cell 2 atoms in the asymmetric unit Atomic number and coordinates (fraction of lattice vectors) | CRYSTAL CALCULATION
(INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY)
CRYSTAL FAMILY : CUBIC
CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL
SPACE GROUP (CENTROSYMMETRIC) : F M 3 M
LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
A B C ALPHA BETA GAMMA
4.21000 4.21000 4.21000 90.00000 90.00000 90.00000
NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2
INPUT COORDINATES
ATOM AT. N. COORDINATES
1 12 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 8 5.000000000000E-01 5.000000000000E-01 5.000000000000E-01
*******************************************************************************
<< INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL
*******************************************************************************
|
| Lattice parameters of the primitive cell Coordinates of atoms in the primitive cell. Number of symmetry operators. | LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
A B C ALPHA BETA GAMMA VOLUME
2.97692 2.97692 2.97692 60.00000 60.00000 60.00000 18.654615
COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONARY UNITS)
N. ATOM EQUIV AT. N. X Y Z
1 1 1 12 MG 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
2 2 1 8 O -5.00000000000E-01 -5.00000000000E-01 -5.00000000000E-01
NUMBER OF SYMMETRY OPERATORS : 48
|
| CRYSTAL output continues with the geometry editing section. In this case no geometry editing. | ******************************************************************************* * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP |
| Size of direct lattice | GCALCO - MAX INDICES DIRECT LATTICE VECTOR 10 10 10 NO.OF VECTORS CREATED 2999 STARS 59 RMAX 44.65152 BOHR |
| The geometry used to compute the wave function is printed Coordinates in fractionary units T asymmetric unit (F equivalent atom) | GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3
(NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500)
*******************************************************************************
LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 18.654615 - DENSITY 3.559 g/cm^3
A B C ALPHA BETA GAMMA
2.97691955 2.97691955 2.97691955 60.000000 60.000000 60.000000
*******************************************************************************
ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 2
ATOM X/A Y/B Z/C
*******************************************************************************
1 T 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 T 8 O 5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01
|
| Transformation matrix from primitive to crystallographic cell (by columns) Lattice parameters crystallographic cell Coordinates of the atoms in the crystallographic cell (fractionary units) | TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
-1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000
*******************************************************************************
CRYSTALLOGRAPHIC CELL (VOLUME= 74.61846100)
A B C ALPHA BETA GAMMA
4.21000000 4.21000000 4.21000000 90.000000 90.000000 90.000000
COORDINATES IN THE CRYSTALLOGRAPHIC CELL
ATOM X/A Y/B Z/C
*******************************************************************************
1 T 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 T 8 O -5.000000000000E-01 -5.000000000000E-01 -5.000000000000E-01
T = ATOM BELONGING TO THE ASYMMETRIC UNIT
|
| Symmetry operators in the lattice vector basis | **** 48 SYMMOPS - TRANSLATORS IN FRACTIONARY UNITS V INV ROTATION MATRICES TRANSLATOR 1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2 2 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 3 3 -1.00 0.00 0.00 -1.00 0.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 4 4 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 5 6 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 7 8 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 8 7 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 9 10 -1.00 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 10 9 0.00 0.00 -1.00 0.00 1.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 11 12 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 12 11 -1.00 1.00 0.00 -1.00 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 13 13 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 14 14 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 15 16 0.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 16 15 1.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 17 17 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 18 18 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19 21 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 20 22 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 21 19 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 22 20 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 23 23 1.00 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 24 24 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 25 25 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 26 26 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 27 27 1.00 0.00 0.00 1.00 0.00 -1.00 1.00 -1.00 0.00 0.00 0.00 0.00 28 28 0.00 1.00 -1.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 29 30 0.00 -1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00 30 29 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 31 32 -1.00 0.00 1.00 0.00 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 32 31 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 33 34 1.00 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 34 33 0.00 0.00 1.00 0.00 -1.00 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 35 36 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 36 35 1.00 -1.00 0.00 1.00 0.00 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 37 37 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 38 38 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 39 40 0.00 -1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 40 39 -1.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 41 41 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 43 45 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 44 46 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 45 43 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 46 44 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 47 47 -1.00 0.00 0.00 -1.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 0.00 48 48 1.00 -1.00 0.00 0.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 |
| Primitive cell lattice vectors and atomic coordinates in the cartesian frame | DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
X Y Z
0.000000000000E+00 0.210500000000E+01 0.210500000000E+01
0.210500000000E+01 0.000000000000E+00 0.210500000000E+01
0.210500000000E+01 0.210500000000E+01 0.000000000000E+00
CARTESIAN COORDINATES - PRIMITIVE CELL
*******************************************************************************
* ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM)
*******************************************************************************
1 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 8 O 2.105000000000E+00 2.105000000000E+00 2.105000000000E+00
|
| Basis set primitive functions of each non equivalent atom Atom type and cartesian coordinates (Bohr) Shell type, gaussian exponents and coefficients | *******************************************************************************
LOCAL ATOMIC FUNCTIONS BASIS SET
*******************************************************************************
ATOM X(AU) Y(AU) Z(AU) NO. TYPE EXPONENT S COEF P COEF D/F/G COEF
*******************************************************************************
1 MG 0.000 0.000 0.000
1 S
2.992E+02 1.543E-01 0.000E+00 0.000E+00
5.451E+01 5.353E-01 0.000E+00 0.000E+00
1.475E+01 4.446E-01 0.000E+00 0.000E+00
2- 5 SP
1.512E+01-9.997E-02 1.559E-01 0.000E+00
3.514E+00 3.995E-01 6.077E-01 0.000E+00
1.143E+00 7.001E-01 3.920E-01 0.000E+00
6- 9 SP
1.395E+00-2.196E-01 1.059E-02 0.000E+00
3.893E-01 2.256E-01 5.952E-01 0.000E+00
1.524E-01 9.004E-01 4.620E-01 0.000E+00
2 O 3.978 3.978 3.978
10 S
1.307E+02 1.543E-01 0.000E+00 0.000E+00
2.381E+01 5.353E-01 0.000E+00 0.000E+00
6.444E+00 4.446E-01 0.000E+00 0.000E+00
11- 14 SP
5.033E+00-9.997E-02 1.559E-01 0.000E+00
1.170E+00 3.995E-01 6.077E-01 0.000E+00
3.804E-01 7.001E-01 3.920E-01 0.000E+00
|
Size of the system and computational parameters values | ******************************************************************************* N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -6 NUMBER OF SHELLS 5 COULOMB PENETRATION TOL (T2) 10** -6 NUMBER OF AO 14 EXCHANGE OVERLAP TOL (T3) 10** -6 N. OF ELECTRONS PER CELL 20 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -6 CORE ELECTRONS PER CELL 12 EXCHANGE PSEUDO OVP (P(G)) (T5) 10**-12 N. OF SYMMETRY OPERATORS 48 POLE ORDER IN MONO ZONE 4 ******************************************************************************* |
| Hamiltonian | TYPE OF CALCULATION : RESTRICTED CLOSED SHELL HARTREE-FOCK HAMILTONIAN |
SCF iteration procedure parameters (convergence criteria and shrinking factors); number and coordinates of the k-points used in the Pack-Monkhorst IBZ sampling (R real, C complex) | ******************************************************************************* MAX NUMBER OF SCF CYCLES 50 CONVERGENCE ON DELTAP 10**-16 NO MIXING OF F MATRICES CONVERGENCE ON ENERGY 10**- 5 SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 29 SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 29 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0) 5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0) 9-C( 4 1 0) 10-C( 5 1 0) 11-C( 6 1 0) 12-C( 7 1 0) 13-C( 2 2 0) 14-C( 3 2 0) 15-C( 4 2 0) 16-C( 5 2 0) 17-C( 6 2 0) 18-C( 3 3 0) 19-C( 4 3 0) 20-C( 5 3 0) 21-R( 4 4 0) 22-C( 3 2 1) 23-C( 4 2 1) 24-C( 5 2 1) 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) |
| Cartesian components (in a.u.) of direct and reciprocal lattice vectors | DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.)
X Y Z X Y Z
0.0000000 3.9778735 3.9778735 -0.7897669 0.7897669 0.7897669
3.9778735 0.0000000 3.9778735 0.7897669 -0.7897669 0.7897669
3.9778735 3.9778735 0.0000000 0.7897669 0.7897669 -0.7897669
|
| Dimensions of density and hamiltonian matrix in direct space - note the effect of symmetry (666 irreducible matrix elements vs 13898 reducible) | DISK SPACE FOR EIGENVECTORS (FTN 10) 10780 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED DIMENSIONS P(G)= 13898 F(G)= 2820 P(G),F(G) (IRR) 666 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319 INFORMATION **** GENBUF **** COULOMB BIPO BUFFER LENGTH (WORDS) = 66150 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.02 |
Geometry analysis. For all non equivalent atoms information on first n (6 default) neighbours is printed: number, type, distance, and position in terms of indices of the direct lattice cell. Mg has 6-12-8-6-24-24 equivalent neighbors in the first 6 shells.Oxygen has the same neighbouring structure. No internal degrees of freedom, the position of the atoms is fully defined by the symmetry. | NEIGHBORS OF THE NON-EQUIVALENT ATOMS
N = NUMBER OF NEIGHBORS AT DISTANCE R
ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES)
1 MG 6 2.1050 3.9779 2 O -1 0 0 2 O 0-1 0 2 O 0 0-1
2 O -1-1 0 2 O -1 0-1 2 O 0-1-1
1 MG 12 2.9769 5.6256 1 MG -1 0 0 1 MG 1 0 0 1 MG -1 0 1
1 MG 1 0-1 1 MG -1 1 0 1 MG 1-1 0
1 MG 0-1 0 1 MG 0 1 0 1 MG 0-1 1
1 MG 0 1-1 1 MG 0 0-1 1 MG 0 0 1
1 MG 8 3.6460 6.8899 2 O 0 0 0 2 O -1-1 1 2 O -1 1-1
2 O 1-1-1 2 O -2 0 0 2 O 0-2 0
2 O 0 0-2 2 O -1-1-1
1 MG 6 4.2100 7.9557 1 MG -1-1 1 1 MG 1 1-1 1 MG -1 1-1
1 MG 1-1 1 1 MG -1 1 1 1 MG 1-1-1
1 MG 24 4.7069 8.8948 2 O 1 0-1 2 O -1 0 1 2 O 1-1 0
2 O -1 1 0 2 O 0 1-1 2 O 0-1 1
2 O -2 0 1 2 O -2 1 0 2 O 1 0-2
2 O 1-2 0 2 O 0-2 1 2 O 0 1-2
2 O -2-1 1 2 O -2 1-1 2 O -1-2 1
2 O -1 1-2 2 O 1-1-2 2 O 1-2-1
2 O -2-1 0 2 O -2 0-1 2 O -1-2 0
2 O -1 0-2 2 O 0-2-1 2 O 0-1-2
1 MG 24 5.1562 9.7438 1 MG -2 0 1 1 MG 2 0-1 1 MG -2 1 0
1 MG 2-1 0 1 MG -2 1 1 1 MG 2-1-1
1 MG -1-1 0 1 MG 1 1 0 1 MG -1-1 2
1 MG 1 1-2 1 MG -1 0-1 1 MG 1 0 1
1 MG -1 0 2 1 MG 1 0-2 1 MG -1 2-1
1 MG 1-2 1 1 MG -1 2 0 1 MG 1-2 0
1 MG 0-2 1 1 MG 0 2-1 1 MG 0-1-1
1 MG 0 1 1 1 MG 0-1 2 1 MG 0 1-2
2 O 6 2.1050 3.9779 1 MG 1 0 0 1 MG 0 1 0 1 MG 0 0 1
1 MG 1 1 0 1 MG 1 0 1 1 MG 0 1 1
2 O 12 2.9769 5.6256 2 O -1 0 0 2 O 1 0 0 2 O -1 0 1
2 O 1 0-1 2 O -1 1 0 2 O 1-1 0
2 O 0-1 0 2 O 0 1 0 2 O 0-1 1
2 O 0 1-1 2 O 0 0-1 2 O 0 0 1
2 O 8 3.6460 6.8899 1 MG 0 0 0 1 MG 1 1-1 1 MG 1-1 1
1 MG -1 1 1 1 MG 2 0 0 1 MG 0 2 0
1 MG 0 0 2 1 MG 1 1 1
2 O 6 4.2100 7.9557 2 O -1-1 1 2 O 1 1-1 2 O -1 1-1
2 O 1-1 1 2 O -1 1 1 2 O 1-1-1
2 O 24 4.7069 8.8948 1 MG -1 0 1 1 MG 1 0-1 1 MG -1 1 0
1 MG 1-1 0 1 MG 0-1 1 1 MG 0 1-1
1 MG 2 0-1 1 MG 2-1 0 1 MG -1 0 2
1 MG -1 2 0 1 MG 0 2-1 1 MG 0-1 2
1 MG 2 1-1 1 MG 2-1 1 1 MG 1 2-1
1 MG 1-1 2 1 MG -1 1 2 1 MG -1 2 1
1 MG 2 1 0 1 MG 2 0 1 1 MG 1 2 0
1 MG 1 0 2 1 MG 0 2 1 1 MG 0 1 2
2 O 24 5.1562 9.7438 2 O -2 0 1 2 O 2 0-1 2 O -2 1 0
2 O 2-1 0 2 O -2 1 1 2 O 2-1-1
2 O -1-1 0 2 O 1 1 0 2 O -1-1 2
2 O 1 1-2 2 O -1 0-1 2 O 1 0 1
2 O -1 0 2 2 O 1 0-2 2 O -1 2-1
2 O 1-2 1 2 O -1 2 0 2 O 1-2 0
2 O 0-2 1 2 O 0 2-1 2 O 0-1-1
2 O 0 1 1 2 O 0-1 2 2 O 0 1-2
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.01 TCPU 0.02
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| Integrals calculation. Two-electron integrals computation time = SHLC - MONIRR;One-electron integrals computation time = MONMAD - SHLC | INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 97362 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONIRR TELAPSE 0.06 TCPU 0.06 GAUSS70 FOR COULOMB GAUSS70 FOR EXCHANGE **SHELL_ORTHODOX** SPACE FOR BIEL. INTEGRALS 1 BUFFERS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHLC TELAPSE 1.97 TCPU 1.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMAD TELAPSE 2.05 TCPU 2.00 EEEEEEEEEE INT_CALC TERMINATION DATE 15 07 2006 TIME 16:23:39.7 |
| SCF iteration to compute the total energy starts. | ******************************************************************************* MgO bulk CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 2.90 TCPU 2.41 |
| Default initial guess for the wave function evaluation as superposition of atomic densities Initial electronic configuration of each atomic species | AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
ATOMIC WAVEFUNCTION(S)
NUCLEAR CHARGE 12.0 SYMMETRY SPECIES S P
N. ELECTRONS 12.0 NUMBER OF PRIMITIVE GTOS 9 6
NUMBER OF CONTRACTED GTOS 3 2
NUMBER OF CLOSED SHELLS 3 1
OPEN SHELL OCCUPATION 0 0
ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
12.0 4 -1.970073545E+02 1.945732082E+02 -2.012510183E+00 2.9E-06
NUCLEAR CHARGE 8.0 SYMMETRY SPECIES S P
N. ELECTRONS 8.0 NUMBER OF PRIMITIVE GTOS 6 3
NUMBER OF CONTRACTED GTOS 2 1
NUMBER OF CLOSED SHELLS 2 0
OPEN SHELL OCCUPATION 0 4
ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
8.0 1 -7.380415026E+01 7.344496710E+01 -2.004890507E+00 0.0E+00
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
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| Information on the SCF iteration. At each SCF cycle, total charge of the atoms (Mulliken scheme), total energy and values of the convergence criteria are printed; DETOT difference in total energy at cycle i and i-1; tst ... PX maximum difference between density matrix elements. It also indicates whether the system is an insulator or a conductor and the related Fermi level. FDIK-TOTENY time for Fourier transform and diagonalization TOTENY-PDIG time for the reconstruction of Hamiltonian matrix in direct space PDIG-FDIK time for calculation of Fermi energy | CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 12.0000000 8.0000000 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 2.91 TCPU 2.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 2.92 TCPU 2.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 2.93 TCPU 2.43 CYC 0 ETOT(AU) -2.706738561044E+02 DETOT -2.71E+02 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.97 TCPU 2.46 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -2.0824792E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.97 TCPU 2.46 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 10.9720201 9.0279799 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 2.97 TCPU 2.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 2.99 TCPU 2.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 2.99 TCPU 2.48 CYC 1 ETOT(AU) -2.711666415674E+02 DETOT -4.93E-01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.00 TCPU 2.49 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -6.1674907E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.00 TCPU 2.49 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 11.3203964 8.6796036 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.00 TCPU 2.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.03 TCPU 2.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.03 TCPU 2.52 CYC 2 ETOT(AU) -2.712141249457E+02 DETOT -4.75E-02 tst 2.23E-02 PX 1.35E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.04 TCPU 2.53 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.7547943E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.04 TCPU 2.53 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 11.1948077 8.8051923 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.04 TCPU 2.53 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.06 TCPU 2.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.07 TCPU 2.56 CYC 3 ETOT(AU) -2.712177270194E+02 DETOT -3.60E-03 tst 1.81E-03 PX 7.64E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.07 TCPU 2.56 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.3858610E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.07 TCPU 2.56 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 11.2327211 8.7672789 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.08 TCPU 2.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.11 TCPU 2.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.11 TCPU 2.60 CYC 4 ETOT(AU) -2.712180611061E+02 DETOT -3.34E-04 tst 1.25E-04 PX 1.36E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.11 TCPU 2.60 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.5040553E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.12 TCPU 2.61 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 11.2195509 8.7804491 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.12 TCPU 2.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.15 TCPU 2.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.15 TCPU 2.64 CYC 5 ETOT(AU) -2.712180950048E+02 DETOT -3.39E-05 tst 1.40E-05 PX 6.23E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.16 TCPU 2.65 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.4646928E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.16 TCPU 2.65 CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 11.2237300 8.7762700 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.16 TCPU 2.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.18 TCPU 2.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.18 TCPU 2.66 CYC 6 ETOT(AU) -2.712180983825E+02 DETOT -3.38E-06 tst 1.17E-06 PX 1.48E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.19 TCPU 2.67 INSULATING STATE - TOP OF VALENCE BANDS (A.U.) -1.4775921E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.19 TCPU 2.67 |
| At the end of SCF iterations each contribution to the total energy is displayed as well as the total energy and the virial coefficient | CHARGE NORMALIZATION FACTOR 1.00000000; TOTAL ATOMIC CHARGES: 11.2223209 8.7776791 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT QGAM TELAPSE 3.19 TCPU 2.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT BIEL TELAPSE 3.22 TCPU 2.68 +++ ENERGIES IN A.U. +++ ::: EXT EL-POLE : L = 0 -4.6907630069433E+02 ::: EXT EL-POLE : L = 1 -8.4961934766814E-22 ::: EXT EL-POLE : L = 2 -2.4547906991938E-19 ::: EXT EL-POLE : L = 3 -2.4272925970741E-23 ::: EXT EL-POLE : L = 4 -1.0955281259775E-04 ::: EXT EL-SPHEROPOLE 3.9641495581542E+00 ::: BIELET ZONE E-E 5.1160526532334E+02 ::: TOTAL E-E 4.6493004634354E+01 ::: TOTAL E-N + N-E -5.1175597833315E+02 ::: TOTAL N-N -7.3084276676762E+01 ::: KINETIC ENERGY 2.6712915158680E+02 ::: TOTAL ENERGY -2.7121809878875E+02 ::: VIRIAL COEFFICIENT 9.9240462879843E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTENY TELAPSE 3.22 TCPU 2.68 CYC 7 ETOT(AU) -2.712180987888E+02 DETOT -4.06E-07 tst 1.30E-07 PX 1.48E-03 |
| Criteria satisfied to stop SCF iteration Final total energy, Hamiltonian (HF), unit of measure (hartree), number of cycles (7). | == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -2.7121809878875E+02 CYCLES 7 TOTAL ENERGY(HF)(AU)( 7) -2.7121809878875E+02 DE-4.1E-07 tst 1.3E-07 PX 1.5E-03 EIGENVECTORS IN FORTRAN UNIT 10 |
| Total CPU, elapsed time and date | TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 3.28 TCPU 2.71 EEEEEEEEEE TERMINATION DATE 15 07 2006 TIME 16:23:40.1 |
Complete input decks are available as example. All of these can run with the demo CRYSTAL09 version. Minimal basis set inputs run in few seconds.
| Minimal basis set | Extended basis set |
| Beryllium bulk | Beryllium bulk |
| MgO bulk | MgO bulk |
| NiO bulk | NiO bulk |
| Si bulk | Si bulk |
| Diamond | Diamond |
| Graphite monolayer | Graphite monolayer |
| (SN)x polymer | (SN)x polymer |
Reference: http://www.theochem.unito.it/crystal_tuto/mssc2008_cd/tutorials/
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