C*****OPEN FILES FOR WORK STATIONS.
OPEN(UNIT=01,FILE='I.DAT')
OPEN(UNIT=02,FILE='CONTL.DAT')
OPEN(UNIT=08,FILE='./AMP/OCCUP.DTT')
OPEN(UNIT=11,FILE='./AMP/CORCP.DTT')
OPEN(UNIT=12,FILE='./AMP/CHGCP.DTT')
OPEN(UNIT=14,FILE='./AMP/DUMM1.DTT')
OPEN(UNIT=15,FILE='IKB.DAT')
OPEN(UNIT=16,FILE='ID.DAT')
OPEN(UNIT=17,FILE='./AMP/FORCE.DTT')
OPEN(UNIT=18,FILE='./AMP/MDCOR.DTT')
OPEN(UNIT=19,FILE='./AMP/ETOT.DTT')
OPEN(UNIT=20,FILE='./AMP/EK101.DTT')
OPEN(UNIT=21,FILE='./AMP/VELMD.DTT')
OPEN(UNIT=27,FILE='./AMP/PCC.DTT')
OPEN(UNIT=28,FILE='./AMP/ITR.IO')
OPEN(UNIT=29,FILE='./AMP/SNL.IO',FORM='UNFORMATTED')
OPEN(UNIT=30,FILE='./AMP/SNL2.IO',FORM='UNFORMATTED')
OPEN(UNIT=31,FILE='./AMP/SNL3.IO',FORM='UNFORMATTED')
OPEN(UNIT=32,FILE='./AMP/ZAJ.IO',FORM='UNFORMATTED')
OPEN(UNIT=33,FILE='./AMP/ZFB.IO',FORM='UNFORMATTED')
OPEN(UNIT=34,FILE='./AMP/EKO.IO',FORM='UNFORMATTED')
OPEN(UNIT=35,FILE='./AMP/ZCH.IO',FORM='UNFORMATTED')
OPEN(UNIT=36,FILE='./AMP/VEL.IO',FORM='UNFORMATTED')
OPEN(UNIT=37,FILE='./AMP/ZRH.IO',FORM='UNFORMATTED')
C*EXT.OPEN(UNIT=80,ACCESS='DIRECT',FORM='UNFORMATTED',RECL=KREC8)
C---- INITIAL PARAMETER ------------------------------------------------
ZI = DCMPLX(0.0D0,1.0D0)
PAI = 4.0D0*ATAN(1.0D0)
PAI2 = 2.0D0*PAI
PAI4 = 4.0D0*PAI
READ (2,*) IREINT
READ (2,*) DTIMEL,DTIMIO,DTIMUC
READ (2,*) CMIX,WIDTH,TEMPSB
C SET A EXTERNAL PRESSURE
READ (2,*) PEX(1)
READ (2,*) PEX(2)
READ (2,*) PEX(3)
READ (2,*) PEX(4)
READ (2,*) PEX(5)
READ (2,*) PEX(6)
DTIM = DTIMEL
DTIO = DTIMIO
DTUC = DTIMUC
BOLTZ =3.16812D-6
C*****MASS (IT IS NECESSARY TO CONSIDER MORE DETAIL.)
DO 2000 I=1,KATM
AMION(I) = 51577.5D0
2000 CONTINUE
C*****NOW ATOMIC MASS IS LI(=12742.9). (NA=42218.8)
C AMLI=12742.9D0
C AMNA=42218.8D0
C AMK =71610.0D0
C*****DOUBLE LAYERED MODEL
IF (KTYP.NE.1) THEN
C AMION(21)=AMNA
C AMION(22)=AMNA
C AMION(23)=AMNA
C AMION(24)=AMNA
END IF
C-----IPRE = 0 : PRE-CALCULATION OFF ----------------------
C-----IPRE = 1,2 PRE-CALCULATION ON ----------------------
C-----ICAR = 0 : CONVERGENCE CHECK = FIXED ATOM ----------------------
C-----ICAR = 1 : CONVERGENCE CHECK = BASIS ONLY ----------------------
C-----ICAR = 2 : CONVERGENCE CHECK = UNIT CHANGE ----------------------
C-----IPRI = 0 : PRINT OUT ON/OFF = OFF ---------------------
C-----IPRI = 1 - 3 : PRINT OUT ON/OFF = ON ---------------------
C-----IPCC = 0 : PARTIAL CORE CORRECTION OFF ---------------------
C-----IPCC = 1 : PARTIAL CORE CORRECTION ON ---------------------
C-----KBZTYP=1 : WHOLE B.Z. , 2 : SIMPLE CUBIC IR.B.Z.
C----- 3 : BCC IR.B.Z. , 4 : FCC IR.B.Z.
C----- 5 : DIAMOND STRUCTURE IR.B.Z.
C----- 6 : HEXAGONAL STRUCTURE IR.B.Z.
C----- 8 : TETRAGONAL STRUCTURE IR.B.Z FOR BETA-TIN
C----- 9 : A-PBO2 STRUCTURE IR.B.Z FOR SIO2
C----- 10 : TETRAGONAL STRUCTURE IR.B.Z FOR RUTILE
C----- 11 : ORTHOROMBIC, CACL2 TYPE
C----- 12 : FCO IR.B.Z.
C----- 13 : PERPVSKITE(ORTHO) IR.B.Z.
READ (2,*) IPRE,ICAF,ICAR,IPCC,KBZTYP
READ (2,*) IMDC,IMDIC,IOVEC,IRESC,ISTOP,ISTEL,ICOST,IOUT
DO 1234 ITYP=1,KTYP
READ (2,*) KTPCC(ITYP)
1234 CONTINUE
C
IPRI = 0
ITERMX = 5000
NBD1 = KBD1
NBD2 = KBD2
NBAND1= KBD1
NBAND2= KBD2
ISTR = 0
IOVE = 0
IMDI = 0
IRES = 0
ISSS = 0
IORW = 0
ISTMD = ISTOP - ISTEL
IMD = 0
MDFLAG= 0
ITERMD= 5000
ICAF = 0
IF (ICAR.NE.0) THEN
ISTR= 0
IOVE= IOVEC
IMDI= IMDIC
IRES= IRESC
ICAF= ICAR
ICAR= 0
IMD = IMDC
END IF
C.................................................
WRITE (6,*) IREINT
WRITE (6,*) DTIMEL,DTIMIO,DTIMUC
WRITE (6,*) CMIX,WIDTH,TEMPSB
WRITE (6,*) PEX(1)
WRITE (6,*) PEX(2)
WRITE (6,*) PEX(3)
WRITE (6,*) PEX(4)
WRITE (6,*) PEX(5)
WRITE (6,*) PEX(6)
DO 2121 I=1,KATM
WRITE (6,*) AMION(I)
2121 CONTINUE
WRITE (6,*) IPRE,ICAF,ICAR,IPCC,KBZTYP
WRITE (6,*) IMDC,IMDIC,IOVEC,IRESC,ISTOP,ISTEL,ICOST,IOUT
DO 1236 ITYP=1,KTYP
WRITE (6,*) KTPCC(ITYP)
1236 CONTINUE