187
187
character*255 cpsp_comment,comment
188
188
external cpsp_comment
189
integer ion_nconstraints,ion_ndof
190
external ion_nconstraints,ion_ndof
491
494
write(luout,1130) 'spin orbit'
494
IF (control_gga().eq.-1) THEN
495
write(luout,1131) 'off'
496
ELSE IF (control_gga().eq.0) THEN
497
write(luout,1131) 'LDA (Vosko et al) parameterization'
498
ELSE IF (control_gga().eq.10) THEN
500
> 'PBE96 (White and Bird) parameterization'
501
ELSE IF (control_gga().eq.11) THEN
503
> 'BLYP (White and Bird) parameterization'
504
ELSE IF (control_gga().eq.12) THEN
506
> 'revPBE (White and Bird) parameterization'
507
ELSE IF (control_gga().eq.13) THEN
509
> 'PBEsol (White and Bird) parameterization'
512
ELSE IF (control_gga().eq.110) THEN
514
> 'PBE0 (White and Bird) parameterization'
515
ELSE IF (control_gga().eq.112) THEN
517
> 'revPBE0 (White and Bird) parameterization'
518
ELSE IF (control_gga().eq.113) THEN
520
> 'BNL (White and Bird) parameterization'
521
ELSE IF (control_gga().eq.114) THEN
523
> 'HSE (White and Bird) parameterization'
525
ELSE IF (control_gga().eq.200) THEN
526
write(luout,1131) 'Hartree-Fock'
528
write(luout,1131) 'unknown parameterization'
529
call errquit('bad exchange_correlation',0, INPUT_ERR)
497
call v_bwexc_print(luout,control_gga())
532
499
c if (fractional) write(6,1132)
533
500
c call pspw_print_SIC(6)
571
538
write(luout,1200) cx,cy,cz
572
539
write(luout,1210) gx,gy,gz
540
write(luout,1211) ion_nconstraints(),ion_ndof()
574
542
write(luout,1220) en(1),en(ispin),' (fourier space)'
575
543
write(luout,1221) ne(1),neq(1),
834
802
write(luout,1200) cx,cy,cz
835
803
write(luout,1210) gx,gy,gz
804
write(luout,1211) ion_nconstraints(),ion_ndof()
1082
1051
> ' ) - atomic mass= ',F7.3,' - z fixed')
1083
1052
1200 FORMAT(5X,' G.C. ',' (',3F11.5,' )')
1084
1053
1210 FORMAT(5X,' C.O.M.',' (',3F11.5,' )')
1054
1211 FORMAT(5X,' number of constraints = ', I6,' ( DOF = ',I6,' )' )
1085
1055
1220 FORMAT(/' number of electrons: spin up=',F6.2, 16x,
1086
1056
> ' down=',F6.2,A)
1087
1057
c 1220 FORMAT(/' number of electrons: spin up=',I6,
1122
1092
1260 FORMAT(5X,' ewald summation: cut radius=',F8.2,' and',I3)
1123
1093
1261 FORMAT(5X,' madelung=',f11.8)
1124
1094
1270 FORMAT(/' technical parameters:')
1125
1271 FORMAT(5x, ' translation contrained')
1095
1271 FORMAT(5x, ' translation constrained')
1126
1096
1272 FORMAT(5x, ' rotation constrained')
1127
1097
1280 FORMAT(5X, ' time step=',F10.2,5X,'ficticious mass=',F10.1)
1128
1098
1281 FORMAT(5X, ' maximum iterations =',I10,