AM05 not working

Problems running VASP: crashes, internal errors, "wrong" results.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jsfilhol
Newbie
Newbie
Posts: 13
Joined: Mon Nov 13, 2006 3:30 pm

AM05 not working

#1 Post by jsfilhol » 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
Last edited by jsfilhol on Wed Jul 22, 2009 8:23 am, edited 1 time in total.

forsdan
Sr. Member
Sr. Member
Posts: 339
Joined: Mon Apr 24, 2006 9:07 am
License Nr.: 173
Location: Gothenburg, Sweden

AM05 not working

#2 Post by forsdan » Wed Jul 22, 2009 5:11 pm

I might be wrong, but isn't ZHEGV a LAPACK routine that calculates the eigenvalues? Have you tried to use the LAPACK routines supplied with VASP?

If you switch to ALGO=VeryFast, does it make a difference?

Also if you run one ionic step with PBEsol and then restart the calculation with AM05 using the WAVECAR from the PBEsol run as an input, does it work in that case?

Best regards,
/Dan
Last edited by forsdan on Wed Jul 22, 2009 5:11 pm, edited 1 time in total.

jsfilhol
Newbie
Newbie
Posts: 13
Joined: Mon Nov 13, 2006 3:30 pm

AM05 not working

#3 Post by jsfilhol » Thu Jul 23, 2009 11:01 am

Hi,
We have tried the supplied vasp lapack lib, but it is still going for ever without getting the first iteration done.
changing ALGO does not solve anything
Doing a start from a wavecar generated by a PBEsol does not solve the problem

As someone ever use AM05 in vasp with PBE PAW pseudo? Was it working

Thanks again

JS
Last edited by jsfilhol on Thu Jul 23, 2009 11:01 am, edited 1 time in total.

jsfilhol
Newbie
Newbie
Posts: 13
Joined: Mon Nov 13, 2006 3:30 pm

AM05 not working

#4 Post by jsfilhol » Thu Jul 23, 2009 11:23 am

On that problem:
AM05 is now working on larger system in the same unit cell
if the cut off is change to 400 eV the diagonalization is done but we got
WARNING in EDDRMM: call to ZHEGV failed, returncode
and vasp just crashes

very strange behavior
Last edited by jsfilhol on Thu Jul 23, 2009 11:23 am, edited 1 time in total.

User avatar
VASP001
Jr. Member
Jr. Member
Posts: 72
Joined: Tue Oct 27, 2009 2:56 pm
License Nr.: 176, upgraded to paw
Location: Hefei National Laboratory for Physical Sciences at the Microscale

AM05 not working

#5 Post by VASP001 » Sat Jan 09, 2010 6:07 pm

Can I try to set ADDGRID =.TRUE. IBRION =1 ?
Maybe it works.
Last edited by VASP001 on Sat Jan 09, 2010 6:07 pm, edited 1 time in total.

Post Reply