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| 1 ! open Files
2 ! read header of POSCAR file
3 ! read pseudopotentials
4 ! read INCAR
5 ! core level shift related items (parses INCAR)
6 ! loop over different smearing parameters
7 ! now read in Pseudopotential
8 ! LDA+U initialisation (parses INCAR)
10 ! optics initialisation (parses INCAR)
11 ! Read POSCAR Startjob and Continuation-job
12 ! diverse INCAR readers
13 ! exchange correlation table
14 ! init all chains (INCAR reader)
15 ! xml finish copying parameters from INCAR to xml file
16 ! for static calculations or relaxation jobs DYN%VEL is meaningless
17 ! initialize the symmetry stuff
18 ! Read KPOINTS
19 ! at this point we have enough information to create a param.inc file
20 ! set the basic quantities in WDES and set the grids
21 ! Write all important information
22 ! write out the lattice parameters
23 ! write out k-points,weights,size & positions
24 ! write out initial header for PCDAT, XDATCAR
25 ! write out initial header for DOS
26 ! write out initial header for EIGENvalueS
27 ! initialize the required grid structures
28 ! allocate work arrays
29 ! allocate wavefunctions
30 ! now read in wavefunctions
31 ! At this very point everything has been read in and we are ready to write all important information to the xml file
32 ! initialize index tables for broyden mixing
33 ! Use a reduced mesh but only if using preconditioning ... :calculate the structure-factor, initialize some arrays
34 ! set the coefficients of the plane wave basis states to zero before initialising the wavefunctions by calling WFINIT (usually random)
35 ! read Fermi-weigths from INCAR if supplied
36 ! calculate the projections of the wavefunctions onto the projection operators using real-space projection scheme or reciprocal scheme then perform an orthogonalisation of the wavefunctions
37 ! partial band decomposed chargedensities PARDENS
38 ! calculate initial chargedensity if
! ) we do not have any chargedensity
! ) we use a selfconsistent minimization scheme and do not have a delay
39 !======================== SUBROUTINE FEWALD ============================
! calculate ewald energy forces, and stress
40 ! Set INFO%LPOTOK to false: this requires a recalculation of the
! total lokal potential
41 ! some special calculation routines such as GW, MP2
42 ! ++++++++++++ do 1000 n=1,required number of timesteps ++++++++++++++++
! this is the main loop of the program during which one complete step of
! the electron dynamics and ionic movements is performed.
43 ! reset broyden mixing
! last energy
44 ! initialize pair-correlation funtion to zero
! also set TMEAN und SMEAN to zero
! TMEAN/SMEAN is the mean temperature
45 ! this part performs the total energy minimisation
! INFO%NELM loops are made, if the difference between two steps
! is less then INFO%EDIFF the loop is aborted
46 ! do some check for occupation numbers (do we have enough bands]:
47 ! Now perform the ion movements:
48 !====================== FORCES+STRESS ==================================
! no forces for OEP methods (EXXOEP/=0)
! no forces for IALGO=1-4
! no forces if potential was read in INFO%INICHG==4
! no forces if inner eigenvalue solver are used
! check the consistency of forces and total energy
49 ! we have maybe to update CVTOT here (which might have been destroyed)
50 ! electronic polarisation
51 ! add chain forces and constrain forces
52 ! CYCLE ion ! if uncommented VASP iterates forever without ionic upd
53 ! common write statment applying for most cases
54 ! do relaxations using diverse algorithms
55 ! update of ionic positions performed
! in any case POSION should now hold the new positions and
! POSIOC the old one
56 ! reached required number of time steps
! soft stop or hard stop
! if we need to pull the brake, then POSION is reset to POSIOC
! except for molecular dynamics, where the next electronic
! step should indeed correspond to POSIOC
57 ! update mean temperature mean energy
58 ! SMEAR_LOOP%ISMCNT != 0 Loop over several KPOINTS%SIGMA-values
! set new smearing parameters and continue main loop
59 ! tasks which are done all DYN%NBLOCK steps:
60 ! write out the position of the IONS to XDATCAR
61 ! acummulate dos
62 ! evaluate the pair-correlation function using the exact places
! also sum up mean temperatur
63 ! write pair-correlation and density of states
! quantities are initialized to 0 at the beginning of the main-loop
64 ! update file CONTCAR
65 !-----write out positions (only done on IONODE)
66 ! append new chargedensity to file CHG
67 ! if ions were moved recalculate some quantities
68 ! WAVPRE prediction of the new wavefunctions and charge-density
! if charge-density constant during ELM recalculate the charge-density
! according to overlapping atoms
! for relaxation jobs do not predict in the last step
69 ! call the ewald program to get the energy of the new ionic
! configuration
70 ! volume might have changed restet IRDMAX
71 ! if basis cell changed recalculate kinetic-energy array and tables
72 ! recalculate the real-space projection operators
! if volume changed also recalculate reciprocal projection operators
! and reset the cache for the phase-factor
73 ! recalculate projections and perform Gramm-Schmidt orthogonalization
74 ! wavefunctions are not diagonal, so if they are written to the file
! or if we do not diagonalize before the optimization
! rotate them now
! for the selfconsistent update set TOTEN now
! in any case we have to call RSPHER at this point even if the ions do not move
! since the force routine overwrites the required arrays
75 ! update file WAVECAR if INFO%LSTOP = .TRUE.
! or if wavefunctions on file TMPCAR are rotated
76 ! after 10 steps rotate the wavefunctions on the file
77 ! rotate wavefunctions on file (gives a better prediction)
! and read in wavefunctions (destroyed by WAVPRE)
78 ! next electronic energy minimisation
79 ! here we are at the end of the required number of timesteps
80 ! write out some additional information
! create the File CHGCAR
81 ! Write out the Eigenvalues
82 ! get current density and write output
83 ! calculate optical matrix elements
84 ! calculate four orbital integrals
85 ! MM: Stuff for Janos Angyan: write the AE-charge density to AECCAR2
86 ! calculate ELF
87 ! write ELF to file ELFCAR
88 ! STM calculation
89 ! total DOS, calculate ion and lm decomposed occupancies and dos
90 ! breath a sigh of relief - you have finished
! this jump is just a jump to the END statement
91 ! here we have sum code to test performance
! Output is written to IUT
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