AM05 not working
Posted: Wed Jul 22, 2009 8:23 am
Hi,
Ihave some problem testing the AM05 functional in vasp5.2.2 for a CH polymer.
The calculation presently crashes without any iteration with
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
Changing the blas version does not get any better results has it just go on for ever.
nothing very fancy and it is working with PBEsol
POSCAR
1.00000000000000
12.4960000000000004 -0.6855300000000000 -3.5186299999999999
0.0000000000000000 9.3654299999999999 -3.0431699999999999
0.0000000000000000 0.0000000000000000 13.5000000000000000
12 12
Selective dynamics
Direct
0.3538168112927141 0.4368780731830421 0.0142020223200472 T T T
0.3601742538651970 0.3116147662789637 0.0439188611342989 T T T
0.3715965630403063 0.5707976871062884 0.0915940995105790 T T T
0.3651789701537110 0.6961896544908366 0.0620386796789049 T T T
0.3988722919807354 0.5901826676606923 0.2113412900083890 T T T
0.3640301472295868 0.1964555970408803 0.0624111471153966 T T T
0.3264856685324024 0.4173924198766799 0.8944269430940714 T T T
0.3700508543072175 0.0711303793161478 0.0920405627525552 T T T
0.3929992708641653 0.0905571114669516 0.2114770151358950 T T T
0.3613456566849080 0.8117026004176213 0.0440729626915502 T T T
0.3553209621026133 0.9372382799130233 0.0147320919889459 T T T
0.3324027062077960 0.9180961055330648 0.8953293687933725 T T T
0.3282897122211606 0.0218687137916174 0.8805827644404111 T T T
0.3301079078487618 0.1501451580551864 0.2442269961714116 F F F
0.4007862908398656 0.4865826205305980 0.2261283845490767 T T T
0.3397556246704657 0.6546349359809992 0.2475239808839277 F F F
0.4773944699539071 0.6476929576479176 0.2534095821669738 T T T
0.3974790410476510 0.9869117466970415 0.2264395577253859 T T T
0.4690961810444652 0.1530000748070096 0.2566312785477032 T T T
0.3951833266562814 0.8582661077973194 0.8625204682942018 F F F
0.2478048246097770 0.3602610078507545 0.8525056892668339 T T T
0.3853757292999395 0.3525734422328310 0.8581106830213390 F F F
0.2561645004152078 0.8560536103080559 0.8500806932582849 T T T
0.3247882351311538 0.5209542820165148 0.8796048774504018 T T T
INCAR
PREC = Normal
ALGO =fast
GGA =AM
EDIFF = 1e-6
NELM = 60
ENCUT = 600
LREAL= A
Ionic relaxation
EDIFFG = -1e-2
NSW = 45
IBRION = 2
POTIM =0.5
LPLANE = .TRUE.
NPAR = 1
LSCALU = .FALSE.
NSIM = 4
DOS related values
ISMEAR = 0 ; SIGMA=0.05
I am using PAW pbe pseudo, if I had read well the associated paper, it should work, but a few lines about how vasp 5.2 version handle different XC functional with the same PAW was not so clear: Is there a problem coming from there ?
Thanks for your help
Ihave some problem testing the AM05 functional in vasp5.2.2 for a CH polymer.
The calculation presently crashes without any iteration with
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
Changing the blas version does not get any better results has it just go on for ever.
nothing very fancy and it is working with PBEsol
POSCAR
1.00000000000000
12.4960000000000004 -0.6855300000000000 -3.5186299999999999
0.0000000000000000 9.3654299999999999 -3.0431699999999999
0.0000000000000000 0.0000000000000000 13.5000000000000000
12 12
Selective dynamics
Direct
0.3538168112927141 0.4368780731830421 0.0142020223200472 T T T
0.3601742538651970 0.3116147662789637 0.0439188611342989 T T T
0.3715965630403063 0.5707976871062884 0.0915940995105790 T T T
0.3651789701537110 0.6961896544908366 0.0620386796789049 T T T
0.3988722919807354 0.5901826676606923 0.2113412900083890 T T T
0.3640301472295868 0.1964555970408803 0.0624111471153966 T T T
0.3264856685324024 0.4173924198766799 0.8944269430940714 T T T
0.3700508543072175 0.0711303793161478 0.0920405627525552 T T T
0.3929992708641653 0.0905571114669516 0.2114770151358950 T T T
0.3613456566849080 0.8117026004176213 0.0440729626915502 T T T
0.3553209621026133 0.9372382799130233 0.0147320919889459 T T T
0.3324027062077960 0.9180961055330648 0.8953293687933725 T T T
0.3282897122211606 0.0218687137916174 0.8805827644404111 T T T
0.3301079078487618 0.1501451580551864 0.2442269961714116 F F F
0.4007862908398656 0.4865826205305980 0.2261283845490767 T T T
0.3397556246704657 0.6546349359809992 0.2475239808839277 F F F
0.4773944699539071 0.6476929576479176 0.2534095821669738 T T T
0.3974790410476510 0.9869117466970415 0.2264395577253859 T T T
0.4690961810444652 0.1530000748070096 0.2566312785477032 T T T
0.3951833266562814 0.8582661077973194 0.8625204682942018 F F F
0.2478048246097770 0.3602610078507545 0.8525056892668339 T T T
0.3853757292999395 0.3525734422328310 0.8581106830213390 F F F
0.2561645004152078 0.8560536103080559 0.8500806932582849 T T T
0.3247882351311538 0.5209542820165148 0.8796048774504018 T T T
INCAR
PREC = Normal
ALGO =fast
GGA =AM
EDIFF = 1e-6
NELM = 60
ENCUT = 600
LREAL= A
Ionic relaxation
EDIFFG = -1e-2
NSW = 45
IBRION = 2
POTIM =0.5
LPLANE = .TRUE.
NPAR = 1
LSCALU = .FALSE.
NSIM = 4
DOS related values
ISMEAR = 0 ; SIGMA=0.05
I am using PAW pbe pseudo, if I had read well the associated paper, it should work, but a few lines about how vasp 5.2 version handle different XC functional with the same PAW was not so clear: Is there a problem coming from there ?
Thanks for your help