hse06 hybrid functional calculations diverging

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hse06 hybrid functional calculations diverging

Postby baranas » Fri Mar 09, 2018 11:09 am

Hello, everybody

I have a technical question. I am performing excited state calculations using VASP version 5.4.4. This is my INCAR file content:

Code: Select all
# Header
SYSTEM = nve_asym

# Restart option
ISTART = 1  ! restart calculations

# System
ISYM = 0         ! for hybrids ISYM = 3 is suggested
ISPIN = 2        ! spin polarized calculations
NELECT = 2046    ! negatively charged state (510*4 + 5 + 1 = 254)
NBANDS = 1056    ! 2112 orbitals
ISMEAR = -2      ! partial occupancies are read, and kept fixed throughout run.

# Occupation of electrons in spin up and down chanels
FERWE = 1021*1.0 1*0.0 1*1.0 1000*0.0
FERDO = 1024*1.0 1000*0.0

# Geometry optimization
NSW = 70           ! maximum number of ionic steps
IBRION = 1         ! quasi-Newton
ISIF = 2           ! relax ions
EDIFF = 1e-4       ! break condition for the electronic SC-loop
EDIFFG = -0.001    ! stop if all forces are smaller than |.| eV/A

# Electronic optimization
ALGO = Fast        ! blocked Davidson iteration scheme
PREC = Normal      ! 1.3ENCUT

# Selects the HSE06 hybrid function
LHFCALC = .TRUE.    ! performs Hartree-Fock type calculations
HFSCREEN = 0.2      ! range separation parameter in hybrid functionals
AEXX = 0.25         ! 1/4 of the exact exchange is used
PRECFOCK = Fast     ! accurate forces and energy

# Parallelisation
NPAR = 8 ! 64 proc


Simple PBE SCF calculations are successful. However with hybrid setup my energy is diverging and i get error

Code: Select all
Error EDDDAV: Call to ZHEGV failed. Returncode =   7 1   8


This is my OSZICAR file:

Code: Select all
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.537329121653E+04   -0.53733E+04   -0.71209E+01  4408   0.992E+00    0.113E+01
DAV:   2    -0.537328668306E+04    0.45335E-02   -0.17680E+00  4512   0.161E+00    0.448E+00
DAV:   3    -0.537321297120E+04    0.73712E-01   -0.35354E-01  4632   0.959E-01    0.188E+00
DAV:   4    -0.537319255784E+04    0.20413E-01    0.82988E-02  4376   0.543E-01    0.167E+00
DAV:   5    -0.537313765965E+04    0.54898E-01    0.45459E-01  4480   0.561E-01    0.239E+00
DAV:   6    -0.537303218397E+04    0.10548E+00    0.76640E-01  4488   0.760E-01    0.360E+00
DAV:   7    -0.537277238658E+04    0.25980E+00    0.19389E+00  4568   0.108E+00    0.501E+00
DAV:   8    -0.537242446956E+04    0.34792E+00    0.25450E+00  4536   0.143E+00    0.725E+00
DAV:   9    -0.537205035712E+04    0.37411E+00    0.13780E+00  4544   0.204E+00    0.712E+00
DAV:  10    -0.537250863183E+04   -0.45827E+00   -0.53903E+00  4552   0.216E+00    0.854E+00
DAV:  11    -0.538954793080E+04   -0.17039E+02   -0.60352E+01  4416   0.537E+00    0.437E+01
DAV:  12    -0.536239847665E+04    0.27149E+02   -0.18641E+02  4704   0.125E+01    0.852E+01
DAV:  13    -0.535128477292E+04    0.11114E+02   -0.12510E+02  4512   0.120E+01    0.161E+02
DAV:  14    -0.501932142726E+04    0.33196E+03   -0.34443E+03  4320   0.153E+02    0.341E+02
DAV:  15    -0.526447157142E+04   -0.24515E+03   -0.22963E+02  4288   0.142E+01    0.562E+02
DAV:  16    -0.529384153992E+04   -0.29370E+02   -0.82710E+01  4304   0.110E+01    0.796E+02
DAV:  17    -0.528336787247E+04    0.10474E+02   -0.52336E+01  4328   0.858E+00    0.113E+03
DAV:  18    -0.522244766711E+04    0.60920E+02   -0.16563E+03  4296   0.646E+01    0.162E+03
DAV:  19    -0.329768067193E+05   -0.27754E+05   -0.14966E+04  4376   0.445E+02    0.119E+04
DAV:  20    -0.139815575288E+07   -0.13652E+07   -0.11156E+05  7120   0.791E+02    0.288E+04
DAV:  21    -0.159348610627E+08   -0.14537E+08   -0.26950E+07  5184   0.224E+03    0.444E+04
DAV:  22    -0.717802697888E+08   -0.55845E+08   -0.13380E+05  5792   0.810E+02    0.620E+04
DAV:  23    -0.960994585647E+08   -0.24319E+08   -0.14787E+05  5632   0.405E+02    0.886E+04
DAV:  24    -0.137530631021E+11   -0.13657E+11   -0.13707E+11  5992   0.159E+04    0.134E+05
DAV:  25    -0.841960340868E+07    0.13745E+11   -0.18334E+06  7384   0.578E+03    0.200E+05


and OUTCAR ending:

Code: Select all
--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.6938: real time    0.6939
    SETDIJ:  cpu time    0.3747: real time    0.3749
     EDDAV:  cpu time 1604.2755: real time 1604.6943
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.1839: real time    0.1839
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time 1605.5296: real time 1605.9487

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) :-0.5584541E+08  (-0.1338031E+05)
 number of electron    1897.5353499 magnetization       7.0104376
 augmentation part       61.4716684 magnetization     172.4871864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7507.95184748
  Ewald energy   TEWEN  =    -89282.75077419
  -Hartree energ DENC   =     -6762.39052727
  -exchange      EXHF   =      4892.04746157
  -V(xc)+E(xc)   XCENC  =      5936.25239058
  PAW double counting   =  63368885.10776079-63369202.15286743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS = -71776649.68116102
  atomic energy  EATOM  =     74405.82702568
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -71780269.78884381 eV

  energy without entropy =-71780269.78884381  energy(sigma->0) =-71780269.78884381
  exchange ACFDT corr.  =        -0.01794317  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.6920: real time    0.6922
    SETDIJ:  cpu time    0.3738: real time    0.3738
     EDDAV:  cpu time 1569.8634: real time 1570.2978
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1816: real time    0.1817
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time 1571.1125: real time 1571.5471

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.2431919E+08  (-0.1478684E+05)
 number of electron    1907.7381847 magnetization    -330.0796390
 augmentation part       28.8386203 magnetization    -209.4216582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7507.95184748
  Ewald energy   TEWEN  =    -89282.75077419
  -Hartree energ DENC   =     -5888.08194690
  -exchange      EXHF   =      4562.19997952
  -V(xc)+E(xc)   XCENC  =      5879.62496932
  PAW double counting   =  56613898.18341203-56614722.48219240
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS = -96095819.03700060
  atomic energy  EATOM  =     74405.82702568
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -96099458.56468007 eV

  energy without entropy =-96099458.56468007  energy(sigma->0) =-96099458.56468007
  exchange ACFDT corr.  =        -0.00019009  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.6913: real time    0.6913
    SETDIJ:  cpu time    0.3733: real time    0.3734
     EDDAV:  cpu time 1643.9391: real time 1644.3567
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.1814: real time    0.1814
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time 1645.1867: real time 1645.6044

 eigenvalue-minimisations  :  5992
 total energy-change (2. order) :-0.1365696E+11  (-0.1370704E+11)
 number of electron    1821.1195556 magnetization       0.2157244
 augmentation part       87.9579156 magnetization     199.9654717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7507.95184748
  Ewald energy   TEWEN  =    -89282.75077419
  -Hartree energ DENC   =     -5867.42715447
  -exchange      EXHF   =      4722.71475024
  -V(xc)+E(xc)   XCENC  =      6172.96352913
  PAW double counting   =  95982692.54886664-95985488.58159061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS = ******************
  atomic energy  EATOM  =     74405.82702568
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = ****************** eV

  energy without entropy =******************  energy(sigma->0) =******************
  exchange ACFDT corr.  =        -0.00060123  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.6816: real time    0.6817
    SETDIJ:  cpu time    0.3725: real time    0.3725
     EDDAV:  cpu time 1927.4410: real time 1927.9618
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.1811: real time    0.1811
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time 1928.6778: real time 1929.1987

 eigenvalue-minimisations  :  7384
 total energy-change (2. order) : 0.1374464E+11  (-0.1833377E+06)
 number of electron    1834.3271985 magnetization    -443.9480221
 augmentation part       20.2238402 magnetization    -263.4455581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7507.95184748
  Ewald energy   TEWEN  =    -89282.75077419
  -Hartree energ DENC   =    -10619.55397502
  -exchange      EXHF   =      8566.50060061
  -V(xc)+E(xc)   XCENC  =      8803.29679069
  PAW double counting   = ************************************
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =  -8420357.72094041
  atomic energy  EATOM  =     74405.82702568
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -8419603.40867942 eV

  energy without entropy = -8419603.40867942  energy(sigma->0) = -8419603.40867942
  exchange ACFDT corr.  =        -0.02087844  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.6737: real time    0.6738
    SETDIJ:  cpu time    0.3727: real time    0.3727
Error EDDDAV: Call to ZHEGV failed. Returncode =   7 1   8


Any ideas what could be the source of this problem?

Lukas
baranas
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Posts: 2
Joined: Mon May 08, 2017 12:48 pm

Re: hse06 hybrid functional calculations diverging

Postby wpiskorz » Thu Jun 14, 2018 12:59 pm

Hi,

For hybrids I use "damped" algorithm. Try it :-)

Witek
wpiskorz
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