THIS FILE DESCRIBES THE INPUT FILE FOR THE CP PROGRAM.
The layout of the parameters in the input file are listed below, between " INPUT FILE " and " END INPUT FILE " on lines starting with a '>'. " ONLY LINES STARTING WITH A '>' MUST BE PRESENT IN THE INPUT FILE " " ALL QUOTED OR EMPTY LINES ARE COMMENT AND DO NOT COMPARE IN " " THE TRUE INPUT FILE." " INPUT FILE " > IBRAV CELLDM(1) .... CELLDM(6) > NSP NEL NR1 NR2 NR3 ECUT > RMXXC NARRAY > TPSD POTTYP NSPNL > *------------------------------------------------- > NBEG NDR NDW > NOMORE IPRINT ISAVE IPRPOS > PRN > TFORCE > TSTORE NCW NPW > RHOOUT > *------------------------------------------------- > DELT EMASS ECUTMASS (Ry) > TSDE NSTEPE TZEROE > TORTHO EPS MAX > ANNE ANNER > TRANE AMPRE > TNOSEE FNOSEE EKINW > *------------------------------------------------- > TFOR TSDP IESR > TRANP ITP AMPRP > TZEROP > TCP TCAP TEMPW TOLP > TNOSEP FNOSEP > *------------------------------------------------- > NAT(1) RAGGIO(1) MASSA(1) > TAU(1,1,1) TAU(2,1,1) TAU(3,1,1) IMBL INUM > TAU(1,2,1) TAU(2,2,1) TAU(3,2,1) IMBL INUM > . . . . . > . . . . . > . . . . . > TAU(1,NAT(1),1) TAU(2,NAT(1),1) TAU(3,NAT(1),1) IMBL INUM > NAT(2) RAGGIO(2) MASSA(2) > TAU(1,1,2) TAU(2,1,2) TAU(3,1,2) IMBL INUM > TAU(1,2,2) TAU(2,2,2) TAU(3,2,2) IMBL INUM > . . . . . > . . . . . > . . . . . > TAU(1,NAT(1),2) TAU(2,NAT(1),2) TAU(3,NAT(1),2) IMBL INUM > . > . > . " TAU(CARTESIAN COORD. , ATOM INDEX , SPECIES) " " UP TO NSP" > *------------------------------------------------- > IDUM ZV(1) IGAU(1) "IF IGAU = 1 AND POTTYP = 'ANALYTIC' THEN INPUT ARE" > RC(1) > RCL(1,1,1) AL(1,1,1) BL(1,1,1) > RCL(1,2,1) AL(1,2,1) BL(1,2,1) > RCL(1,3,1) AL(1,3,1) BL(1,3,1) "ELSE IF IGAU = 3 AND POTTYP = 'ANALYTIC' INPUT ARE" > WRC(1,1) RC(1,1) WRC(2,1) RC(2,1) > RCL(1,1,1) AL(1,1,1) BL(1,1,1) > RCL(2,1,1) AL(2,1,1) BL(2,1,1) > RCL(3,1,1) AL(3,1,1) BL(3,1,1) > RCL(1,2,1) AL(1,2,1) BL(1,2,1) > RCL(2,2,1) AL(2,2,1) BL(2,2,1) > RCL(3,2,1) AL(3,2,1) BL(3,2,1) > RCL(1,3,1) AL(1,3,1) BL(1,3,1) > RCL(2,3,1) AL(2,3,1) BL(2,3,1) > RCL(3,3,1) AL(3,3,1) BL(3,3,1) " RCL(GAUSSIAN,ANGULAR MOMENT,SPECIE) " " POTENTIALS FOR OTHER SPECIES ARE ADDED IN THE SAME WAY" > .... > ... > .. " END INPUT FILE " DETAILED DESCRIPTION OF THE INPUT PARAMETERS IBRAV index of the bravais lattice of the simulation cell. ----- IBRAV STRUCTURE 1 cubic P (sc) 2 cubic F (fcc) 3 cubic I (bcc) 4 Hexagonal and Trigonal P 5 Trigonal R 6 Tetragonal P (st) 7 Tetragonal I (bct) 8 Orthorhombic P 12 Monoclinic P 14 Triclinic P CELLDM(1 - 6) dimensions of the simulation cell ------ In particular CELLDM(1) is the first cell edge ( usually refered as "a"), other CELLDMs depend on the point group of the lattice, see table below : point group bravais lattice ibrav celldm(2)-celldm(6) ................................................................... 432,<4>3m,m3m sc 1 not used ..................................................................... 23,m3 sc 1 " ..................................................................... 432,<4>3m,m3m fcc 2 " ..................................................................... 23,m3 fcc 2 " ..................................................................... 432,<4>3m,m3m bcc 3 " ..................................................................... 23,m3 bcc 3 " ..................................................................... 622,6mm, <6>m2,6/mmm hex(p) 4 celldm(3)=c/a ..................................................................... 6,<6>,6/m, hex(p) 32,3m,<3>m trig(p) 4 " ..................................................................... 3,<3> trig(p) 4 " ..................................................................... 32,3m,<3>m trig(r) 5 celldm(4)=cos(aalpha) ..................................................................... 3,<3> trig(r) 5 " ..................................................................... 422,4mm, <4>2m,4/mmm tetr(p) 6 celldm(3)=c/a ..................................................................... 4,<4>,4/m tetr(p) 6 " ..................................................................... 422,4mm, <4>2m,4/mmm tetr(i) 7 " ..................................................................... 4,<4>,4/m tetr(i) 7 " ..................................................................... 222,mm2,mmm orth(p) 8 above + celldm(2)=b/a ..................................................................... 2,m,2/m mcln(p) 12 above + celldm(4)=cos(ab) ..................................................................... 1,<1> tcln(p) 14 celldm(2)= b/a celldm(3)= c/a celldm(4)= cos(bc) celldm(5)= cos(ac) celldm(6)= cos(ab) NSP ( integer ) Number of atomic species --- NEL ( integer ) Number of electron --- NR1, NR2, NR3 ( integers ) Dimensions of Fourier mesh ------------- ECUT ( double precision ) Energy cut-off ( ! in Rydberg ), ---- for the reciprocal space representation. RMXXC ( double precision ) Maximum value for charge density ----- in the Exchange - Correlation table NARRAY ( integer ) Number of element in the exchange correlation table ------ TPSD ( logical ) if .true. the potential has P nonlocality ---- POTTYP ( character(*) ) type of the pseudopotential ------ it could be : 'ANALYTIC' or 'NUMERIC' NSPNL ( integer ) number of species with nonlocal pseudopotential ----- NBEG ( integer ) it's a flag that controls the step counting and the ---- initialization of the program allowed values are -1, 0, and 1 : -1 start from scratch ( random wave functions ), counting simulation step from 0 up to NOMORE 0 start simulation from a preceeding run ( reads wave functions from the file fort.NDR ), counting simulation step from 0 up to NOMORE 1 start simulation from a preceeding run ( reads wave functions from the file fort.NDR ), counting simulation step from the values of ISTEP read from the file up to NOMORE NDR ( integer ) number of the fortran i/o unit into whitch the program --- will store the wave functions and other parameters necessary to continue the simulation from the point where the program will stop. NDR ( integer ) number of the fortran i/o unit from whitch the program --- read the wave functions and other parameters necessary to continue the simulation from the point where a previous run stopped. NOMORE ( integer ) number of steps reached whitch the program will stop. ------ IPRINT ( integer ) the program write additional information on stdout ------ every IPRINT step ISAVE ( integer ) the program write to fort.NDW all the necessary to ----- continue the simulation from another run every ISAVE step IPRPOS ( integer ) the program write atomic positions on file fort.35 ------ every IPRPOS step PRN ( logical ) if .true. write on stdout all possible informations --- usefull for debugging purpose. TFORCE ( logical ) if .true. print atomic forces on standard output ------ TSTORE ( logical ) if .true. save on fortran i/o unit NCP the atomic ------ positions and on unit NPW the potential. RHOOUT ( logical ) if .true. write on fortran i/o unit 17 the charge ------ density. DELT ( real ) time step in a.u. for the integration of the ---- CP lagrangian. EMASS ( real ) fictitious electronic mass in a.u. ----- ECUTMASS ( real ) wave functions component mass cut-off ( Ry ), for -------- the fourier acceleration. TSDE ( logical ) if .true. steepest descent for electronic variables ---- NSTEPE ( integer ) number of electronic steps for each ionic step. ------ TZEROE ( logical ) if .true. begins electronic dinamyc with elecronic ------ velocities set to zero. TORTHO ( logical ) if .true. uses iterative ortonormalization for the ------ electronic wave functions, with a tolerance EPS ( real ) for a maximum number of iteration MAX ( integer ). ANNE ( logical ) if .true. performs annealing with amplitude ANNER ( real ) ---- on the electronic degrees of freadom. TRANE ( logical ) if .true. performs a randomization adding random ----- variables in the range -AMPRE ( real ) +AMPRE to the electronic variables. TNOSEE ( logical ) if .true. controls the temperature of the electrons ------ vi Nose' termostats with an average kinetic energy EKINW a.u. ( real ) and a frequency FNOSEE ( real ). TFOR ( logical ) if .true. the ions are allowed to move. ---- TSDP ( logical ) if .true. the program performs steepest descent on ---- ionic degrees of freedom. IESR ( integer ) number of nearest cells to be considered in Ewald type ---- summatios; IESR = 1 nerarest neightbour cells , IESR = 2 next n. n. cells, and so on. TRANP ( logical ) if .true. randomizes positions of atoms of the ionic ----- specie ITP ( integer ) of an amplitude AMPRP ( real ). TZEROP ( logical ) if .true. set ionic velocities to zero before the ------ first time step. TCP ( logical ) if .true. the ionic temperature TEMPW ( real ) is --- controlled via rescaling of the velocities, with a tolerance TOLP ( real ) TCAP ( logical ) if .true. the ionic temperature TEMPW ( real ) is ---- controlled via the Boltzman distribution functions for the velocities. TNOSEP ( logical ) if .true. controls the temperature of the ions ------ via Nose' termostats with an average temperature in kelvin TEMPW ( real ) and a frequency FNOSEE ( real ). NAT(1...NSP) ( integer ) number of atoms for each atomic specie. --- RAGGIO(1...NSP) ( real ) radius of pseudoatoms in the ewald summation. ------ MASSA(1...NSP) ( real ) atomic mass ( u.m.a.) for each species. ----- TAU( 1...3 , 1...NAT(1...NSP) , 1...NSP) --- ( real ) atomic scaled position, defined as the real positions times the inverse of the matrix whose columns are the edges of the simulation cell. IMBL ( integer ) 1 for a mobile atoms, 0 for a non mobile atoms. ---- INUM ( integer ) progressive number. ---- IDUM ( integer ) dummy input parameter. ---- ZV(1...NSP) ( real ) valence charge for each atomic species. -- IGAU(1...NSP) ( real ) number of gaussian used for the pseudopotentials. ---- WRC(NSP,2) ( real ) parameters C1 and C2 (CORE) from BACHELET(BHS) --- pseudopotentians table. RC(NSP,2) ( real ) parameters ALFA1 and ALFA2 from BACHELET(BHS) --- pseudopotentians table. RCL(IGAU,NSP,3) ( real ) ALFA1,2,3 for each angular momentum. -- AL(IGAU,NSP,3) ( real ) inverted parameters for each angular momentum. -- BL(IGAU,NSP,3) ( real ) inverted parameters for each angular momentum. -- For nonlocal pseudopotentials we need other input files, they are "fort.21" , "fort.22" ... , one for each nonlocal speciei. These files contains the atomic pseudo-wavefunctions for each angular momentum, they are needed because the program uses the separable form of pseudopotentials of Kleinman and Bailander. In the first row of these files looks as follows : CLOG MESH where CLOG ( double ) is the ratio of two contiguous value in the logaritmic mesh of values for the atomic pseudo-wavefunctions. MESH ( integer ) is the number of values in the logaritmic mesh. Other lines are : R( 1) WF(R) . . R(MESH) WF(R) here R is the radius and WF(R) is the value of the pseudo-wavefunction. If the nonlocality is only S ( igau = 1) this file end here, else if the nonlocality is P ( igau = 3 ) the file continue with other CLOG MESH and R WF(R), for the P angular momentum. For NUMERIC pseudopotentials you have to supplay also the files fort.11 fort.12 .. one for each species. They are organized in the same way like the file fort.21 .. but instead of WF(R) there is PS(R) the value of the pseudopotentials.