The CDFT+HSE06 is not convergence
Posted: Fri Mar 02, 2018 2:42 am
I use the HSE+CDFT to calculate the energy of the molecular. When I begin to calculate with HSE06, I first read the WAVECAR calculated by PBE.
My INCAR is like this:
SYSTEM = C H
NCORE = 8
#Startparameter for this run:
PREC = Normal
ISTART = 1
ICHARG = 2
ISPIN = 1
#MAGMOM=71*6
LORBIT = 11
#Electronic Relaxation
ENCUT = 520
NELM = 666; NELMIN= 6; NELMDL= -5
EDIFF = 1E-4
LREAL = A
ALGO = Normal
#Ionic relaxation
EDIFFG = -1E-2
NSW = 0
IBRION = -1
ADDGRID= .T.
ISIF = 2
ISYM = 2
POTIM = 0.6
#LVDW = .TRUE.
#IVDW = 11
#DOS related values
#EMIN = 10.00; EMAX =-10.00
ISMEAR = -2
NBANDS = 320
FERWE = 217*1 1 1 0 100*0
FERDO = 217*1 0 0 0 100*0
SIGMA = 0.12
LVDW = .T.
#NBANDS = 360
#Write flags
LWAVE = T
LCHARG = F
LAECHG = F
NWRITE = 0
#LVDW = .T.
# IBand
#LPARD =.TRUE.
#IBAND =115 116
#KPUSE =9 10
#LSEPK = T
#LSEPB =.TRUE.
#HSE06
LHFCALC = .TRUE.
HFSCREEN = 0.2
LMAXFOCK = 4
ALGO = Normal
TIME = 0.6
PRECFOCK = F
#PRECFOCK=Fast
#IMIX=1
#AMIX=0.2
And the OSIZAR is as followed:
DAV: 614 -0.116914995679E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 615 -0.116913360506E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 616 -0.116900597409E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 617 -0.116927033230E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 618 -0.116916336069E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 619 -0.116913244729E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 620 -0.116914995669E+04 -0.17509E-01 -0.31382E-01 696 0.327E-01 0.137E+00
DAV: 621 -0.116913360550E+04 0.16351E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 622 -0.116900597605E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 623 -0.116927033099E+04 -0.26435E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 624 -0.116916336110E+04 0.10697E+00 -0.20479E-01 800 0.915E-01 0.621E-01
DAV: 625 -0.116913244677E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 626 -0.116914995697E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 627 -0.116913360446E+04 0.16353E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 628 -0.116900597466E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 629 -0.116927033244E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 630 -0.116916336073E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 631 -0.116913244738E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 632 -0.116914995665E+04 -0.17509E-01 -0.31382E-01 696 0.327E-01 0.137E+00
DAV: 633 -0.116913360565E+04 0.16351E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 634 -0.116900597597E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 635 -0.116927033102E+04 -0.26436E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 636 -0.116916336102E+04 0.10697E+00 -0.20479E-01 800 0.915E-01 0.621E-01
DAV: 637 -0.116913244684E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 638 -0.116914995687E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 639 -0.116913360460E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 640 -0.116900597486E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 641 -0.116927033212E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 642 -0.116916336071E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 643 -0.116913244729E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 644 -0.116914995665E+04 -0.17509E-01 -0.31382E-01 696 0.327E-01 0.137E+00
DAV: 645 -0.116913360532E+04 0.16351E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 646 -0.116900597608E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 647 -0.116927033108E+04 -0.26436E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 648 -0.116916336087E+04 0.10697E+00 -0.20480E-01 800 0.915E-01 0.621E-01
DAV: 649 -0.116913244687E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 650 -0.116914995686E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 651 -0.116913360459E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 652 -0.116900597504E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 653 -0.116927033211E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 654 -0.116916336072E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 655 -0.116913244732E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 656 -0.116914995669E+04 -0.17509E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 657 -0.116913360509E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 658 -0.116900597610E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 659 -0.116927033107E+04 -0.26435E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 660 -0.116916336083E+04 0.10697E+00 -0.20480E-01 800 0.915E-01 0.621E-01
DAV: 661 -0.116913244694E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 662 -0.116914995698E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 663 -0.116913360451E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 664 -0.116900597546E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 665 -0.116927033193E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 666 -0.116916336072E+04 0.10697E+00 -0.20480E-01 800 0.916E-01
1 F= -.11754891E+04 E0= -.11754891E+04 d E =0.000000E+00
Any suggestions about speed up the convergence?
Best wishes.
My INCAR is like this:
SYSTEM = C H
NCORE = 8
#Startparameter for this run:
PREC = Normal
ISTART = 1
ICHARG = 2
ISPIN = 1
#MAGMOM=71*6
LORBIT = 11
#Electronic Relaxation
ENCUT = 520
NELM = 666; NELMIN= 6; NELMDL= -5
EDIFF = 1E-4
LREAL = A
ALGO = Normal
#Ionic relaxation
EDIFFG = -1E-2
NSW = 0
IBRION = -1
ADDGRID= .T.
ISIF = 2
ISYM = 2
POTIM = 0.6
#LVDW = .TRUE.
#IVDW = 11
#DOS related values
#EMIN = 10.00; EMAX =-10.00
ISMEAR = -2
NBANDS = 320
FERWE = 217*1 1 1 0 100*0
FERDO = 217*1 0 0 0 100*0
SIGMA = 0.12
LVDW = .T.
#NBANDS = 360
#Write flags
LWAVE = T
LCHARG = F
LAECHG = F
NWRITE = 0
#LVDW = .T.
# IBand
#LPARD =.TRUE.
#IBAND =115 116
#KPUSE =9 10
#LSEPK = T
#LSEPB =.TRUE.
#HSE06
LHFCALC = .TRUE.
HFSCREEN = 0.2
LMAXFOCK = 4
ALGO = Normal
TIME = 0.6
PRECFOCK = F
#PRECFOCK=Fast
#IMIX=1
#AMIX=0.2
And the OSIZAR is as followed:
DAV: 614 -0.116914995679E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 615 -0.116913360506E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 616 -0.116900597409E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 617 -0.116927033230E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 618 -0.116916336069E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 619 -0.116913244729E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 620 -0.116914995669E+04 -0.17509E-01 -0.31382E-01 696 0.327E-01 0.137E+00
DAV: 621 -0.116913360550E+04 0.16351E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 622 -0.116900597605E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 623 -0.116927033099E+04 -0.26435E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 624 -0.116916336110E+04 0.10697E+00 -0.20479E-01 800 0.915E-01 0.621E-01
DAV: 625 -0.116913244677E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 626 -0.116914995697E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 627 -0.116913360446E+04 0.16353E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 628 -0.116900597466E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 629 -0.116927033244E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 630 -0.116916336073E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 631 -0.116913244738E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 632 -0.116914995665E+04 -0.17509E-01 -0.31382E-01 696 0.327E-01 0.137E+00
DAV: 633 -0.116913360565E+04 0.16351E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 634 -0.116900597597E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 635 -0.116927033102E+04 -0.26436E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 636 -0.116916336102E+04 0.10697E+00 -0.20479E-01 800 0.915E-01 0.621E-01
DAV: 637 -0.116913244684E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 638 -0.116914995687E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 639 -0.116913360460E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 640 -0.116900597486E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 641 -0.116927033212E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 642 -0.116916336071E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 643 -0.116913244729E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 644 -0.116914995665E+04 -0.17509E-01 -0.31382E-01 696 0.327E-01 0.137E+00
DAV: 645 -0.116913360532E+04 0.16351E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 646 -0.116900597608E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 647 -0.116927033108E+04 -0.26436E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 648 -0.116916336087E+04 0.10697E+00 -0.20480E-01 800 0.915E-01 0.621E-01
DAV: 649 -0.116913244687E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 650 -0.116914995686E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 651 -0.116913360459E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 652 -0.116900597504E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 653 -0.116927033211E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 654 -0.116916336072E+04 0.10697E+00 -0.20481E-01 800 0.916E-01 0.621E-01
DAV: 655 -0.116913244732E+04 0.30913E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 656 -0.116914995669E+04 -0.17509E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 657 -0.116913360509E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 658 -0.116900597610E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 659 -0.116927033107E+04 -0.26435E+00 -0.45328E-01 712 0.925E-01 0.115E+00
DAV: 660 -0.116916336083E+04 0.10697E+00 -0.20480E-01 800 0.915E-01 0.621E-01
DAV: 661 -0.116913244694E+04 0.30914E-01 -0.17679E-01 696 0.641E-01 0.400E-01
DAV: 662 -0.116914995698E+04 -0.17510E-01 -0.31383E-01 696 0.327E-01 0.137E+00
DAV: 663 -0.116913360451E+04 0.16352E-01 -0.27802E-01 760 0.908E-01 0.169E+00
DAV: 664 -0.116900597546E+04 0.12763E+00 -0.20149E+00 704 0.134E+00 0.141E+00
DAV: 665 -0.116927033193E+04 -0.26436E+00 -0.45327E-01 712 0.925E-01 0.115E+00
DAV: 666 -0.116916336072E+04 0.10697E+00 -0.20480E-01 800 0.916E-01
1 F= -.11754891E+04 E0= -.11754891E+04 d E =0.000000E+00
Any suggestions about speed up the convergence?
Best wishes.