hse06 hybrid functional calculations diverging
Posted: 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:
Simple PBE SCF calculations are successful. However with hybrid setup my energy is diverging and i get error
This is my OSZICAR file:
and OUTCAR ending:
Any ideas what could be the source of this problem?
Lukas
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 procCode: Select all
Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8Code: 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
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
Lukas