No convergence of SCF Hartree Fock on Pt-specific surfaces

[junweilucasbao]

Hello,

I am running a series of calculations on Pt and Cu surfaces requiring HF density. Cu results are fine and run as expected, however, Pt energies become positive and diverge. I have optimized my surfaces with PBE-D3BJ and used the converged structures as my POSCAR with gamma KPOINTS, standard PAW-PBE and WAVECAR from PBE-D3BJ. The following are an example of my POSCAR and INCAR:

POSCAR
1.00000000000000
13.5825507782909423 -0.0000286735715211 0.0243690973237042
6.7912622303935422 11.7628352216583565 0.0334447326871308
0.0528407405015798 0.0537534515123181 26.0766653504449941
Pt C O
100 1 1
Selective dynamics
Direct
0.1256565183384240 0.3135983057400793 0.3171499509283535 F F F
0.2587130146578515 0.4461613198998839 0.4068593979325831 T T T
0.2587132300282893 0.0461611326032080 0.4068601931053661 T T T
0.1248346003783661 0.3112932151945988 0.5850367889025364 T T T
0.3256565399072215 0.3135983347388418 0.3171521016228169 F F F
0.0587128506823162 0.4461610621451871 0.4068591289474868 T T T
0.1917803154188479 0.5787300325629350 0.4953267660290470 T T T
0.0587131229046408 0.0461611500219690 0.4068592449770280 T T T
0.1917800517494419 0.1787309557818930 0.4953256325548373 T T T
0.3256568398612458 0.5135980753329719 0.3171533634110162 F F F
0.0587129785211858 0.2461620290603148 0.4068584454296771 T T T
0.1917800216721832 0.3787306340921368 0.4953258953967620 T T T
0.3248345218362086 0.5112929782572969 0.5850388816678243 T T T
0.1256566909705015 0.5135981066578097 0.3171535533987040 F F F
0.1256572023623690 0.1135978193140232 0.3171535283887152 F F F
0.2587121845781521 0.2461618730496352 0.4068576755608660 T T T
0.1248347760938800 0.5112928577241886 0.5850390761407571 T T T
0.1248343760897652 0.1112934119298534 0.5850371732185414 T T T
0.5256567049199532 0.3135982624344962 0.3171519234609335 F F F
0.3917794486725540 0.1787311580274203 0.4953257978071106 T T T
0.5248340297010384 0.3112933869559912 0.5850369693788386 T T T
0.7256570140144802 0.1135977540934690 0.3171538747127869 F F F
0.8587123938082840 0.2461619742167400 0.4068591893949044 T T T
0.9917802448487741 0.3787306325555291 0.4953268164387158 T T T
0.7248337137992102 0.1112938852243750 0.5850381317296560 T T T
0.4587128484074257 0.4461612825870906 0.4068593781781568 T T T
0.4587126976976073 0.0461612344485999 0.4068593710489272 T T T
0.5917798282635749 0.1787310345468479 0.4953258119298277 T T T
0.9256566196595912 0.1135978740812078 0.3171537520603067 F F F
0.3248341673501684 0.3112934359362499 0.5850380127942844 T T T
0.6587128746010197 0.2461618936777825 0.4068585545132268 T T T
0.7917797504736158 0.3787304844446092 0.4953275173919216 T T T
0.9248343315456463 0.1112933809266221 0.5850382127825305 T T T
0.3256568320170246 0.1135976869802064 0.3171526898300456 F F F
0.4587124749351335 0.2461619528836311 0.4068584900080261 T T T
0.5917801133082403 0.3787304868695649 0.4953265475324709 T T T
0.9256564244306773 0.3135986851229617 0.3171537318236375 F F F
0.3248343618625606 0.1112933943830953 0.5850377206677161 T T T
0.6587130536126187 0.4461609244437579 0.4068596664211932 T T T
0.6587130837009545 0.0461613665987129 0.4068604853300556 T T T
0.7917797304487887 0.1787310886442656 0.4953267863057250 T T T
0.9248344948434264 0.3112930518613115 0.5850381953395964 T T T
0.5256569922379413 0.5135978034496418 0.3171529566916433 F F F
0.5256569962509019 0.1135977994285042 0.3171535085341191 F F F
0.3917798604153527 0.3787306543046185 0.4953263821853482 T T T
0.5248341044534136 0.5112929634460608 0.5850388167909443 T T T
0.5248339511167894 0.1112935048745635 0.5850374813049110 T T T
0.7256568705662261 0.3135981612436751 0.3171514343755035 F F F
0.8587124738821874 0.4461617435489960 0.4068614216747427 T T T
0.8587126881525675 0.0461613523562018 0.4068609732390263 T T T
0.9917801439589827 0.1787308249990113 0.4953260245522753 T T T
0.7248339933182587 0.3112933155448063 0.5850386180868661 T T T
0.1256568856663947 0.7135980111226274 0.3171530927498196 F F F
0.3917799976514493 0.5787303171273144 0.4953272622766575 T T T
0.4587130597100218 0.8461613777271370 0.4068603848545147 T T T
0.1248345215427066 0.7112930926711507 0.5850369654472984 T T T
0.0587131491160586 0.8461613389107157 0.4068597966647247 T T T
0.1917801489725158 0.9787302786363660 0.4953267978719392 T T T
0.3256567582694245 0.7135979918280029 0.3171527833768693 F F F
0.3248345518323070 0.7112929915422034 0.5850388000713722 T T T
0.2587126927687909 0.8461612597577349 0.4068595513121498 T T T
0.3917802514248077 0.9787304098833587 0.4953273531885757 T T T
0.0587130607183136 0.6461610749487587 0.4068601149610894 T T T
0.1917802227882705 0.7787305618973631 0.4953268327485181 T T T
0.1256568883335589 0.9135978856793088 0.3171522432697742 F F F
0.1248344749309994 0.9112933123854525 0.5850387315081869 T T T
0.2587129753665894 0.6461611716516130 0.4068596504000020 T T T
0.3917800251222427 0.7787302293465697 0.4953268196015767 T T T
0.3256570439059061 0.9135978913707916 0.3171544900238317 F F F
0.3248342832171955 0.9112929437303438 0.5850387726529831 T T T
0.5256570909999922 0.7135980937205417 0.3171540387144987 F F F
0.5248343284948294 0.7112928835997446 0.5850379221370097 T T T
0.5917800037602736 0.9787304533530706 0.4953271595012264 T T T
0.7256569549310328 0.5135981526340103 0.3171550963696035 F F F
0.8587125867423795 0.6461612583266771 0.4068609757440638 T T T
0.9256566675828282 0.9135980424743764 0.3171547714103795 F F F
0.7248341662471876 0.5112927514903186 0.5850395972177599 T T T
0.7917798645825784 0.7787306279587507 0.4953281358250289 T T T
0.9248344857406161 0.9112932425951480 0.5850392567868401 T T T
0.5917801208404685 0.5787300490443431 0.4953271229342263 T T T
0.6587128776720853 0.8461612667158871 0.4068601652750775 T T T
0.7917799243624408 0.9787305628635838 0.4953283999613264 T T T
0.9256563429713367 0.5135982493934321 0.3171542579423061 F F F
0.9248347270186658 0.5112929739496691 0.5850397669261514 T T T
0.9917800012303680 0.7787306292835167 0.4953272216493600 T T T
0.4587128438718983 0.6461610291189941 0.4068592997917543 T T T
0.5256570009983719 0.9135977979257390 0.3171528974162925 F F F
0.5248343661096535 0.9112932093306321 0.5850386621747167 T T T
0.7917801051835769 0.5787304921028789 0.4953286553166883 T T T
0.7256568497277058 0.7135980601001037 0.3171534020855233 F F F
0.8587126465297762 0.8461616459192740 0.4068614453462541 T T T
0.9917804621124413 0.9787303542596576 0.4953273897919650 T T T
0.7248343426634226 0.7112931153903511 0.5850391975435176 T T T
0.6587130895065290 0.6461613669857461 0.4068608330299584 T T T
0.7256570283824146 0.9135979663804363 0.3171546872591762 F F F
0.5917802779012181 0.7787306220471010 0.4953274348985464 T T T
0.7248341625063320 0.9112932317642749 0.5850398514743940 T T T
0.9917803577581089 0.5787301391611289 0.4953279819807894 T T T
0.9256565352953743 0.7135982492406328 0.3171548750411830 F F F
0.9248344435900980 0.7112932009553093 0.5850395234977963 T T T
0.4888389137216351 0.4568493065947529 0.8320673817815070 T T T
0.4887292783559234 0.4564606295343310 0.8758953629566144 T T T

ENCUT = 660
ISMEAR = 1 # Gaussian Smearing
SIGMA = 0.2
EDIFF = 1E-8 # high accuracy for electronic groundstate
MAXMIX = 80
ALGO = Damped
TIME = 0.5
NELM = 300

ISPIN = 2
GGA = PE
LHFCALC = .TRUE.
AEXX=1.0
NCORE=40

VASP 5.4.4 and vasp 6.2.0 std and gam both fail.
Pt_pv POTCAR fails as well.
Adding/removing surface adsorbates do not help.
I have tried modifying ISPIN = 1, ALGO = FAST, NORMAL, , SIGMA=0.1,0.2,0.5,0.9, increase NBANDS, and AEXX=0.1,0.01,1.0 all with no
success. Here is an example of the results:

the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms
ort
gam= 0.000 g(H,U,f)= 0.448E+01 0.472E+01 0.943E+01 ort(H,U,f) = 0.000E+00
0.000E+00 0.000E+00
SDA: 1 -0.719716220672E+03 -0.71972E+03 -0.93131E+01 1017
0.186E+02 0.000E+00
gam= 0.333 g(H,U,f)= 0.235E+01 0.244E+01 0.206E+00 ort(H,U,f) =-0.393E+00
0.266E+01-0.605E+00
DMP: 2 -0.723368838684E+03 -0.36526E+01 -0.27712E+01 1017
0.499E+01 0.166E+01
gam= 0.333 g(H,U,f)= 0.925E+01 0.182E+01 0.828E+00 ort(H,U,f) =-0.310E+01
0.171E+01 0.470E+00
DMP: 3 -0.724576075046E+03 -0.12072E+01 -0.57959E+01 1017
0.119E+02-0.920E+00
gam= 0.333 g(H,U,f)= 0.621E+02 0.487E+02 0.231E+01 ort(H,U,f)
=-0.210E+02-0.248E+01-0.613E+00
DMP: 4 -0.721125522048E+03 0.34506E+01 -0.52564E+02 1017
0.113E+03-0.240E+02
gam= 0.333 g(H,U,f)= 0.665E+03 0.363E+04 0.112E+03 ort(H,U,f)
=-0.160E+03-0.233E+03-0.198E+02
DMP: 5 -0.591744001015E+03 0.12938E+03 -0.21330E+04 1017
0.440E+04-0.412E+03
gam= 0.333 g(H,U,f)= 0.275E+05 0.181E+06 0.816E+04 ort(H,U,f)
=-0.215E+04-0.189E+05-0.928E+03
DMP: 6 0.852297261240E+04 0.91147E+04 -0.10456E+06 1017
0.216E+06-0.220E+05
gam= 0.333 g(H,U,f)= 0.349E+07 0.537E+06 0.216E+05 ort(H,U,f) =
0.100E+05-0.601E+05-0.365E+04
DMP: 7 0.111798088353E+06 0.10328E+06 -0.20131E+07 1017
0.404E+07-0.537E+05
gam= 0.333 g(H,U,f)= 0.717E+07 0.153E+06 0.184E+03 ort(H,U,f)
=-0.271E+05-0.194E+05 0.755E+02
DMP: 8 0.150651532435E+06 0.38853E+05 -0.36565E+07 1017
0.733E+07-0.464E+05
gam= 0.333 g(H,U,f)= 0.140E+08 0.236E+06 0.268E+03 ort(H,U,f)
=-0.281E+06-0.419E+04 0.387E+03
DMP: 9 0.234605263918E+06 0.83954E+05 -0.70576E+07 1017
0.142E+08-0.285E+06
gam= 0.333 g(H,U,f)= 0.235E+08 0.201E+06 0.136E+04 ort(H,U,f)
=-0.898E+06-0.366E+05 0.189E+03
DMP: 10 0.281815597152E+06 0.47210E+05 -0.11688E+08 1017
0.237E+08-0.935E+06
gam= 0.333 g(H,U,f)= 0.358E+08 0.251E+06 0.129E+04 ort(H,U,f)
=-0.163E+07-0.550E+05-0.186E+04
DMP: 11 0.373343665976E+06 0.91528E+05 -0.17748E+08 1017
0.361E+08-0.169E+07

I suspect this is an issue with SCF on Pt specifically.
Thanks in advance for your help,
Elijah

[junweilucasbao]

Here is the ZIP file:

scratch.zip

[jonathan_lahnsteiner2]

Dear junweilucasbao,

I was checking your input files. Now it would be very helpful to know if you also get convergence issues when switching off the Hartree-Fock part of your calculation
by commenting

Code: Select all

  
#LHFCALC=.TRUE.
#AEXX=0.01

in your INCAR file. If the problem remains this will speed up the calculation and testing is faster for you.
To resolve the convergence issue I would try to use a different algorithm for electronic minimization. You can do this by setting the tag ALGO. I would suggest to try with ALGO=ALL.

I will move the post to the using-vasp forum because right now it does not look like there is a bug in the code.


All the best Jonathan

[junweilucasbao]

Jonathan,

Switching off LHFCALC and running with ALGO=normal/all/fast all behave properly. Setting ALGO=ALL with LHFCALC=.TRUE. and AEXX=1.0/0.5 still does not give convergence for this system (Results are similar to previously reported non-convergence). Do you have any other suggestions? Generally, I have been first running PBE as an initial guess wavefunction for the Hartree-Fock calculation. I only have issues converging the latter with any ALGO setting I have tried previously.

Thank you very much!