-
Notifications
You must be signed in to change notification settings - Fork 0
/
set_input_gibbs2.f90
599 lines (516 loc) · 16.7 KB
/
set_input_gibbs2.f90
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
! modified : 12-03-2020
implicit none
real*8, dimension(:,:), allocatable :: a
integer, dimension(:), allocatable :: nelem
character*2, dimension(:), allocatable :: elem
real*8 :: e,e0,v,eta
real*8 :: v0 , b , bp , etot ! mur
real*8 :: bv0, bb, bbp , betot ! Birch
real*8 :: pas,vmax,vmin
real :: pi,sp,pf, ti, st, tf
real :: matm,ma,mm
integer :: j,vfree,z,nb,natom,nl,io,ord,i,n
character*4 :: volume ,bulk ,Bpp , ENG
character*4 :: bvolume ,bbulk,bBpp, bENG
character*4 :: choix , nbc
character*8 :: test,strain
character*16 :: phase
character*2 :: eleme,tst
character*1 :: vari ,fdata
character*5 :: mult,fitm
logical :: test_exist
write(*,*) ' ================================================================='
write(*,*) ' set input data for Gibbs2 '
write(*,*) ' https://aoterodelaroza.github.io/gibbs2/ '
write(*,*) ' -------------------------------------------------------- '
write(*,*) ''
write (*,*)' Necessary input paramaters obtained from your ab initio code '
write(*,*) ''
write(*,*) ' The bulmk modulus : B (GPa) '
write(*,*) ' The prussure derivative : Bp '
write(*,*) ' The volume : V0 ( a.u^3) '
write(*,*) ' The total energy at V0 : E0 (Ry ) '
write(*,*) ''
write(*,*) ' MM, the molecularmass of the primitive cell (in a.m.u ) '
write(*,*) ' VFREE,the total number of atoms in the primitive cell. '
write(*,*) ''
write(*,*) ' ********************* 07/01/2024 pg@G.Benabdellah *****************'
INQUIRE(file='datatest',exist=test_exist)
fdata='F'
if( test_exist ) then
open( 245, file='datatest',status='old')
read(245,*) fdata
close(245)
endif
if(fdata.eq.'T'.or.fdata.eq.'t') then
open(unit=90,file='volume.out',status='old',err=7000)
read(90,*)
read(90,*) volume ,bulk,Bpp,ENG,v0,b,bp,etot
read(90,*) bvolume ,bbulk,bBpp,bENG,bv0,bb,bbp,betot
close(90)
else
!modif
write(*,*)
write(*,*)
write(*,'(a)', advance='no')'---> Enter the volume (in a.u^3) : V0= '
read(*,*) v0
write(*,*)
write(*,'(a)', advance='no')'---> Enter the bulmk modulus (in GPa ) : B= '
read(*,*) b
write(*,*)
write(*,'(a)', advance='no')'---> Enter the prussure derivative of B: Bp= '
read(*,*) bp
write(*,*)
write(*,'(a)', advance='no')'---> Enter the equilibrium total energy at V0 ( in Ry) : E0= '
read(*,*) etot
write(*,*)
endif
223 write(*,*)
write(*,*)
!write(*,*)'#======================================================='
write(*,*)
write(*,*)'for Equation of state: Murnaghan enter: m '
write(*,*)'for Equation of state: Birch-Murnaghan enter: mb '
write(*,*)
!write(*,*)'#======================================================='
write(*,'(a)', advance='no')'---> Enter your choose ( m | mb) : '
read(*,*) choix
if(choix.eq.'m'.or.choix.eq.'M') then
n=100
fitm='murn'
strain=''
write(*,*)
write(*,*) '---| Equilibrium volume V0 = ', v0
write(*,*)
write(*,'(a)', advance='no') '---> Eneter the Number of fitted points:(default n=100) : n = '
read(*,*) n
if( n.lt.0) then
n=100
end if
allocate(a(n,2) )
vmin=v0*0.85
vmax=v0*1.15
pas=(vmax-vmin)/(float(n))
e0=etot
v=vmin
do i=1,n
!Equation of state: Murnaghan
e=e0+(b*v/bp*(1/(bp-1)*(v0/v)**bp +1)-b*v0/(bp-1))/14703.6
! write(*,*)pas, V,E
a(i,2)=e
a(i,1)=v
v=v+pas
enddo
else if(choix.eq.'mb'.or.choix.eq.'MB') then
if(fdata.eq.'T'.or.fdata.eq.'t') then
v0 = bv0 ; b=bb ; bp=bbp ; etot=betot
endif
n=100
fitm='bm4'
ord = 4
strain='strain'
! write(*,*) volume ,bulk,Bpp,ENG,v0,b,bp,etot
write(*,*) '---| Equilibrium volume V0 = ',v0
write(*,*)
write(*,'(a)', advance='no') '---> Enter the Number of fitted points:(default n=100) : n= '
read(*,*) n
if( n.lt.0) then
n=100
end if
allocate(a(n,2))
vmin=v0*0.85
vmax=v0*1.15
pas=(vmax-vmin)/(float(n))
e0=etot
v=vmin
do i=1,n
!Equation of state: Birch-Murnaghan
eta = (v0/v)**(1.0/3.0)
e= e0 + 9.0/16.0*(b/14703.6)*v0*((eta**2-1)**3*bp + (eta**2-1)**2*(6-4*eta**2))
a(i,2)=e
a(i,1)=v
v=v+pas
enddo
else
goto 223
endif
!write(*,*) 'volume v0=',v0
if(fdata.eq.'F'.or.fdata.eq.'f') then
write(*,*)
write(*,'(a)', advance='no' ) '---> Enter the total number of atoms in the primitive cell: VFREE = '
read(*,*) vfree
write(*,*)
write(*,'(a)', advance='no')'---> Enter :The molecular Masse of the primitive cell in a.m.u: mm = '
read(*,*) ma
write(*,*)
mm=ma
write(*,*)
write(*,'(a)', advance='no')'---> Enter the phase name (free format) : phase_name = '
read(*,*) phase
write(*,*)' ============='
goto 212
endif
write(*,*)
write(*,*)'>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>'
write(*,*)
open(34,file='atome')
open(35,file='atnumber')
nl=0
do
read(34,*, IOSTAT=io) tst
if (io > 0) then
WRITE(*,*) 'Check input. Something was wrong'
exit
else if (io < 0) then
exit
else
nl = nl+1
end if
end do
close(34)
close(35)
allocate(elem(nl))
allocate(nelem(nl))
open(35,file='atnumber')
open(34,file='atome')
nb=0
do i=1,nl
read(34,*) elem(i)
read(35,*) nelem(i)
nb=nb+nelem(i)
enddo
close(34)
close(35)
write(*,*) '---| The total number of atoms in the cell:', nb
vfree=nb
write(*,*) '-----------------------------------------------------------------------------'
write(*,*) ' element | Z | N. elements | mass_atomic | N*masse_atomic'
write(*,*) '----------|--------------|----------------|------------------|---------------'
ma=0.0
do i=1,nl
eleme=elem(i)
natom=nelem(i)
call find_za_ma(eleme,z,matm)
write(*,*) ' ', eleme,' |', z,' | ',natom,' | ',matm,' | ', natom*matm
ma=ma + natom*matm
enddo
write(*,*) '-----------------------------------------------------------------------------'
write(*,*)
write(*,*)'---| The calcculated molecular Mass in a.m.u is >>> mm=', ma
write(*,*)'&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&'
write(*,*)
write(*,*)
write(*,*)
open(445,file='phase')
read(445,*) phase
close(445)
write(*,*)'---| The name of phase is: ',phase
!write(*,*)' ============='
212 write(*,*)
open(100,file='case.ing' , status='unknown' )
write(100,111) ma
111 format ('mm', F10.4 )
write(100,112)vfree
112 format ('vfree ',i2)
write(*,*) ''
write(*,*) '---> Enter the pressure range: P_init; P_step ;P_final :'
write(*,*) ' '
write(*,'(a)', advance='no' ) '--> pressure range: P_init = '
read (*,*) pi
write(*,'(a)', advance='no') '--> pressure range: P_step = '
read (*,*) sp
write(*,'(a)', advance='no') '--> pressure range: P_final = '
read (*,*) pf
write(100,222) pi,sp,pf
write(*,*)
write(*,*) '---> Enter the temperature range: T_init; T_step ; T_final :'
write(*,*)
write(*,'(a)', advance='no') '--> temperature range: T_init = '
read (*,*) ti
write(*,'(a)', advance='no') '--> temperature range: T_step = '
read (*,*) st
write(*,'(a)', advance='no') '--> temperature range: T_final= '
read (*,*) tf
write(100,203) ti,st,tf
write(100,224) phase ,fitm
!write(*,*)'==================================================================='
write(*,*)
write(*,*) ' The units of Gibbs2 : volumes (in bohr^3 ) and energies (in Hartree ).'
write(*,*)'==================================================================='
do i=1,n
a(i,2)=a(i,2)*1/2.0 ! Convert Ry to Ha ; Ha=1/2*Ry
a(i,1)=a(i,1)*1/1.0
write(100,*) (a(i,j) ,j=1,2) !
!write(*,*) (a(i,j) ,j=1,2)
enddo
write(100,*)'endphase'
close(100)
write(*,*)
write(*,*)
write(*,*) '==========================================================='
!write(*,*) ' les resultats sont enregistres dans le fichier: case.ing '
write(*,*) ' out data in file: case.ing '
write(*,*) '==========================================================='
write(*,*)
write(*,*)
goto 999
7001 write(*,*) '...Oooops.... ERROR....: must be integer '
stop
7000 write(*,*)
write(*,*)
write(*,*) '==========================================================================='
write(*,*) 'Error: The files " case.outputeos " case.struct" not found '
write(*,*) ' you must run this program in a directory containing this file '
write(*,*)
write(*,*) '==========================================================================='
write(*,*)
STOP
999 write(*,*)
write(*,*)
222 format ('pressure', 3F10.2 )
203 format ('temperature', 3F10.2 )
224 format ('phase ',A10 ,' fit ' , A10 )
1000 FORMAT(A10)
end
subroutine find_za_ma(name,za,ma)
character*2 name
character*2 nam
real ma
integer za
nam = name(1:2)
if (nam.eq.'H') za= 1
if (nam.eq.'He') za= 2
if (nam.eq.'Li') za= 3
if (nam.eq.'Be') za= 4
if (nam.eq.'B') za= 5
if (nam.eq.'C') za= 6
if (nam.eq.'N') za= 7
if (nam.eq.'O') za= 8
if (nam.eq.'F') za= 9
if (nam.eq.'Ne') za= 10
if (nam.eq.'Na') za= 11
if (nam.eq.'Mg') za= 12
if (nam.eq.'Al') za= 13
if (nam.eq.'Si') za= 14
if (nam.eq.'P') za= 15
if (nam.eq.'S') za= 16
if (nam.eq.'Cl') za= 17
if (nam.eq.'Ar') za= 18
if (nam.eq.'K') za= 19
if (nam.eq.'Ca') za= 20
if (nam.eq.'Sc') za= 21
if (nam.eq.'Ti') za= 22
if (nam.eq.'V') za= 23
if (nam.eq.'Cr') za= 24
if (nam.eq.'Mn') za= 25
if (nam.eq.'Fe') za= 26
if (nam.eq.'Co') za= 27
if (nam.eq.'Ni') za= 28
if (nam.eq.'Cu') za= 29
if (nam.eq.'Zn') za= 30
if (nam.eq.'Ga') za= 31
if (nam.eq.'Ge') za= 32
if (nam.eq.'As') za= 33
if (nam.eq.'Se') za= 34
if (nam.eq.'Br') za= 35
if (nam.eq.'Kr') za= 36
if (nam.eq.'Rb') za= 37
if (nam.eq.'Sr') za= 38
if (nam.eq.'Y') za= 39
if (nam.eq.'Zr') za= 40
if (nam.eq.'Nb') za= 41
if (nam.eq.'Mo') za= 42
if (nam.eq.'Tc') za= 43
if (nam.eq.'Ru') za= 44
if (nam.eq.'Rh') za= 45
if (nam.eq.'Pd') za= 46
if (nam.eq.'Ag') za= 47
if (nam.eq.'Cd') za= 48
if (nam.eq.'In') za= 49
if (nam.eq.'Sn') za= 50
if (nam.eq.'Sb') za= 51
if (nam.eq.'Te') za= 52
if (nam.eq.'I') za= 53
if (nam.eq.'Xe') za= 54
if (nam.eq.'Cs') za= 55
if (nam.eq.'Ba') za= 56
if (nam.eq.'La') za= 57
if (nam.eq.'Ce') za= 58
if (nam.eq.'Pr') za= 59
if (nam.eq.'Nd') za= 60
if (nam.eq.'Pm') za= 61
if (nam.eq.'Sm') za= 62
if (nam.eq.'Eu') za= 63
if (nam.eq.'Gd') za= 64
if (nam.eq.'Tb') za= 65
if (nam.eq.'Dy') za= 66
if (nam.eq.'Ho') za= 67
if (nam.eq.'Er') za= 68
if (nam.eq.'Tm') za= 69
if (nam.eq.'Yb') za= 70
if (nam.eq.'Lu') za= 71
if (nam.eq.'Hf') za= 72
if (nam.eq.'Ta') za= 73
if (nam.eq.'W') za= 74
if (nam.eq.'Re') za= 75
if (nam.eq.'Os') za= 76
if (nam.eq.'Ir') za= 77
if (nam.eq.'Pt') za= 78
if (nam.eq.'Au') za= 79
if (nam.eq.'Hg') za= 80
if (nam.eq.'Tl') za= 81
if (nam.eq.'Pb') za= 82
if (nam.eq.'Bi') za= 83
if (nam.eq.'Po') za= 84
if (nam.eq.'At') za= 85
if (nam.eq.'Rn') za= 86
if (nam.eq.'Fr') za= 87
if (nam.eq.'Ra') za= 88
if (nam.eq.'Ac') za= 89
if (nam.eq.'Th') za= 90
if (nam.eq.'Pa') za= 91
if (nam.eq.'U') za= 92
if (nam.eq.'Np') za= 93
if (nam.eq.'Pu') za= 94
if (nam.eq.'Am') za= 95
if (nam.eq.'Cm') za= 96
if (nam.eq.'Bk') za= 97
if (nam.eq.'Cf') za= 98
if (nam.eq.'Es') za= 99
if (nam.eq.'Fm') za= 100
if (nam.eq.'Md') za= 101
if (nam.eq.'No') za= 102
if (nam.eq.'Lr') za= 103
if (nam.eq.'Rf') za= 104
if (nam.eq.'Db') za= 105
if (nam.eq.'Sg') za= 106
if (nam.eq.'Bh') za= 107
if (nam.eq.'Hs') za= 108
if (nam.eq.'Mt') za= 109
if (nam.eq.'H') ma= 1.0079
if (nam.eq.'He') ma= 4.0026
if (nam.eq.'Li') ma= 6.941
if (nam.eq.'Be') ma= 9.0122
if (nam.eq.'B') ma= 10.811
if (nam.eq.'C') ma= 12.0107
if (nam.eq.'N') ma= 14.0067
if (nam.eq.'O') ma= 15.9994
if (nam.eq.'F') ma= 18.9984
if (nam.eq.'Ne') ma= 20.1797
if (nam.eq.'Na') ma= 22.9897
if (nam.eq.'Mg') ma= 24.305
if (nam.eq.'Al') ma= 26.9815
if (nam.eq.'Si') ma= 28.0855
if (nam.eq.'P') ma= 30.9738
if (nam.eq.'S') ma= 32.065
if (nam.eq.'Cl') ma= 35.453
if (nam.eq.'Ar') ma= 39.948
if (nam.eq.'K') ma= 39.0983
if (nam.eq.'Ca') ma= 40.078
if (nam.eq.'Sc') ma= 44.9559
if (nam.eq.'Ti') ma= 47.867
if (nam.eq.'V') ma= 50.9415
if (nam.eq.'Cr') ma= 51.9961
if (nam.eq.'Mn') ma= 54.938
if (nam.eq.'Fe') ma= 55.845
if (nam.eq.'Co') ma= 58.9332
if (nam.eq.'Ni') ma= 58.6934
if (nam.eq.'Cu') ma= 63.546
if (nam.eq.'Zn') ma= 65.39
if (nam.eq.'Ga') ma= 69.723
if (nam.eq.'Ge') ma= 72.64
if (nam.eq.'As') ma= 74.9216
if (nam.eq.'Se') ma= 78.96
if (nam.eq.'Br') ma= 79.904
if (nam.eq.'Kr') ma= 83.8
if (nam.eq.'Rb') ma= 85.4678
if (nam.eq.'Sr') ma= 87.62
if (nam.eq.'Y') ma= 88.9059
if (nam.eq.'Zr') ma= 91.224
if (nam.eq.'Nb') ma= 92.9064
if (nam.eq.'Mo') ma= 95.94
if (nam.eq.'Tc') ma= 98.
if (nam.eq.'Ru') ma= 101.07
if (nam.eq.'Rh') ma= 102.9055
if (nam.eq.'Pd') ma= 106.42
if (nam.eq.'Ag') ma= 107.8682
if (nam.eq.'Cd') ma= 112.411
if (nam.eq.'In') ma= 114.818
if (nam.eq.'Sn') ma= 118.71
if (nam.eq.'Sb') ma= 121.76
if (nam.eq.'Te') ma= 127.6
if (nam.eq.'I') ma= 126.9045
if (nam.eq.'Xe') ma= 131.293
if (nam.eq.'Cs') ma= 132.9055
if (nam.eq.'Ba') ma= 137.327
if (nam.eq.'La') ma= 138.9055
if (nam.eq.'Ce') ma= 140.116
if (nam.eq.'Pr') ma= 140.9077
if (nam.eq.'Nd') ma= 144.24
if (nam.eq.'Pm') ma= 145.
if (nam.eq.'Sm') ma= 150.36
if (nam.eq.'Eu') ma= 151.964
if (nam.eq.'Gd') ma= 157.25
if (nam.eq.'Tb') ma= 158.9253
if (nam.eq.'Dy') ma= 162.5
if (nam.eq.'Ho') ma= 164.9303
if (nam.eq.'Er') ma= 167.259
if (nam.eq.'Tm') ma= 168.9342
if (nam.eq.'Yb') ma= 173.04
if (nam.eq.'Lu') ma= 174.967
if (nam.eq.'Hf') ma= 178.49
if (nam.eq.'Ta') ma= 180.9479
if (nam.eq.'W') ma= 183.84
if (nam.eq.'Re') ma= 186.207
if (nam.eq.'Os') ma= 190.23
if (nam.eq.'Ir') ma= 192.217
if (nam.eq.'Pt') ma= 195.078
if (nam.eq.'Au') ma= 196.9665
if (nam.eq.'Hg') ma= 200.59
if (nam.eq.'Tl') ma= 204.3833
if (nam.eq.'Pb') ma= 207.2
if (nam.eq.'Bi') ma= 208.9804
if (nam.eq.'Po') ma= 209.
if (nam.eq.'At') ma= 210.
if (nam.eq.'Rn') ma= 222.
if (nam.eq.'Fr') ma= 223.
if (nam.eq.'Ra') ma= 226.
if (nam.eq.'Ac') ma= 227.
if (nam.eq.'Th') ma= 232.0381
if (nam.eq.'Pa') ma= 231.0359
if (nam.eq.'U') ma= 238.0289
if (nam.eq.'Np') ma= 237.
if (nam.eq.'Pu') ma= 244.
if (nam.eq.'Am') ma= 243.
if (nam.eq.'Cm') ma= 247.
if (nam.eq.'Bk') ma= 247.
if (nam.eq.'Cf') ma= 251.
if (nam.eq.'Es') ma= 252.
if (nam.eq.'Fm') ma= 257.
if (nam.eq.'Md') ma= 258.
if (nam.eq.'No') ma= 259.
if (nam.eq.'Lr') ma= 262.
if (nam.eq.'Rf') ma= 261.
if (nam.eq.'Db') ma= 262.
if (nam.eq.'Sg') ma= 266.
if (nam.eq.'Bh') ma= 264.
if (nam.eq.'Hs') ma= 277.
if (nam.eq.'Mt') ma= 268.
if(za.eq.0.or.za.gt.109) then
za=0
ma=0
endif
if(ma.eq.0.0.or.ma.gt.260.) then
za=0
ma=0
endif
if(za.gt.0 ) then
if( za.lt.110) then
! write(*,*)''
! write(*,*) 'the number atomic of ',nam,' is z= ', za
! write(*,*) 'the atomic masse of ',nam,' is ma= ',ma
! write(*,*) '=================='
endif
endif
return
end