[CP2K-user] [CP2K:22227] Re: SCF convergence issue with GAPW and all electron basis

Nan Dong chen.east.7 at gmail.com
Wed May 6 15:43:24 UTC 2026
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Hi Hengyuan,

aug-cc-pVTZ is a large basis-set, and it is normal (or should be) slower 
than def-SVP basis-set. 

For the convergence, try to restart from the *wfn, to continue running. 
(But be careful here, sometimes it would go to a wrong state with weird 
electronic structure)
or change the mixing method, which would also help. 

For CP2K version, i do not have much comments. 

BTW, I also calculated some O XPS on metal surface (not Pt), and I would 
suggest the EPS_SCF 1x10-5 is not good enough. It might need to be down to 
1x10-6 or 5x10-7 for the ground state, in order to get reliable results. 

Best, 
Nanchen 


在2026年5月3日星期日 UTC+2 09:34:57<Hengyuan Shen> 写道：

> Dear Nanchen,
>
> Thank you very much for your sample input and result. I used a similar 
> setting as yours to run GAPW for 1 O atom with the def2-SVP basis and 4 O 
> atoms with the aug-cc-pVTZ basis. The def2-SVP calculation converged, but 
> it took almost 500 SCF steps, and there's a weird oscillation of 
> Convergence between 1e-4 and 1e-3. The aug-cc-pVTZ calculation converges 
> more slowly and can't converge within 500 steps. Do you have any idea what 
> causes the slow convergence and how to improve it? Thank you! Below is my 
> CP2K version:
>  CP2K version 2026.1 (Development Version)
>  Source code revision 7b94146043
>  cp2kflags: omp libxc elpa parallel scalapack
>  compiler: GCC version 14.3.0
>  compiler options:
>    -I /global/homes/h/hengyuan/hys_project/cp2k/build/src/start -I /glo
>    bal/homes/h/hengyuan/hys_project/cp2k/src -I /global/homes/h/hengyua
>    n/hys_project/cp2k/build/src -I /global/homes/h/hengyuan/hys_project
>    /cp2k/src/base -I /global/homes/h/hengyuan/hys_project/cp2k/src/comm
>    on -I /global/homes/h/hengyuan/hys_project/cp2k/src/motion -I /globa
>    l/homes/h/hengyuan/hys_project/cp2k/src/dbm -I /global/homes/h/hengy
>    uan/hys_project/cp2k/build/src/mod_files -I /global/homes/h/hengyuan
>    /hys_project/cp2k/spack/spack/opt/spack/view/include -I /global/home
>    s/h/hengyuan/hys_project/cp2k/spack/spack/opt/spack/__spack_path_pla
>    ceholder__/__spack_path_placeholder__/__spack_pa/linux-zen3/elpa-202
>    6.02.001-s5vz6kbd3dbethregansxz4e5tlqsafv/include/elpa_openmp-2026.0
>    2.001 -I /global/homes/h/hengyuan/hys_project/cp2k/spack/spack/opt/s
>    pack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p
>    a/linux-zen3/elpa-2026.02.001-s5vz6kbd3dbethregansxz4e5tlqsafv/inclu
>    de/elpa_openmp-2026.02.001/modules -I /global/cfs/cdirs/mp54/hys/cp2
>    k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_plac
>    eholder__/__spack_pa/linux-zen3/mpich-4.3.2-6zwkkcll2y5mdmgz3at7bbns
>    liyxgfbz/include -march=znver3 -mmmx -mpopcnt -msse -msse2 -msse3 -m
>    ssse3 -msse4.1 -msse4.2 -mavx -mavx2 -msse4a -mno-fma4 -mno-xop -mfm
>    a -mno-avx512f -mbmi -mbmi2 -maes -mpclmul -mno-avx512vl -mno-avx512
>    bw -mno-avx512dq -mno-avx512cd -mno-avx512vbmi -mno-avx512ifma -mno-
>    avx512vpopcntdq -mno-avx512vbmi2 -mno-gfni -mvpclmulqdq -mno-avx512v
>    nni -mno-avx512bitalg -mno-avx512bf16 -mno-avx512vp2intersect -mno-3
>    dnow -madx -mabm -mno-cldemote -mclflushopt -mclwb -mclzero -mcx16 -
>    mno-enqcmd -mf16c -mfsgsbase -mfxsr -mno-hle -msahf -mno-lwp -mlzcnt
>     -mmovbe -mno-movdir64b -mno-movdiri -mmwaitx -mno-pconfig -mpku -mp
>    rfchw -mno-ptwrite -mrdpid -mrdrnd -mrdseed -mno-rtm -mno-serialize
>    -mno-sgx -msha -mshstk -mno-tbm -mno-tsxldtrk -mvaes -mno-waitpkg -m
>    wbnoinvd -mxsave -mxsavec -mxsaveopt -mxsaves -mno-amx-tile -mno-amx
>    -int8 -mno-amx-bf16 -mno-uintr -mno-hreset -mno-kl -mno-widekl -mno-
>    avxvnni -mno-avx512fp16 -mno-avxifma -mno-avxvnniint8 -mno-avxneconv
>    ert -mno-cmpccxadd -mno-amx-fp16 -mno-prefetchi -mno-raoint -mno-amx
>    -complex -mno-avxvnniint16 -mno-sm3 -mno-sha512 -mno-sm4 -mno-apxf -
>    mno-usermsr --param=l1-cache-size=32 --param=l1-cache-line-size=64 -
>    -param=l2-cache-size=512 -mtune=znver3 -g -O3 -O3 -Wno-deprecated-de
>    clarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-on
>    ly -std=f2008 -fPIE -ffree-form -fimplicit-none -fno-omit-frame-poin
>    ter -fbacktrace -fallow-argument-mismatch -funroll-loops -fopenmp -f
>    preprocessed -J src -fpre-include=/usr/include/finclude/math-vector-
>    fortran.h
>
> On Sat, May 2, 2026 at 6:34 AM Nan Dong <chen.... at gmail.com> wrote:
>
>> Hi Hengyuan, 
>>
>> I ran the GAPW calculations with def2-SVP for O, and it converged (within 
>> 300 SCF step) 
>> Based on your def2-SVP.in, I changed something in SCF section, and 
>> attached input and output here. 
>> Hope this will help. 
>>
>> Best,
>> Nanchen 
>>
>> 在2026年4月30日星期四 UTC+2 21:12:25<Hengyuan Shen> 写道：
>>
>>> Dear Marcella,
>>>
>>> Thank you very much for your suggestions. I switched to Fermi Dirac 
>>> smearing, and the GPW calculation finishes normally now, with the correct 
>>> total charge density. However, once I switch to GAPW calculation, the SCF 
>>> still failed to converge, for either aug-cc-pVTZ or def2-SVP basis. I also 
>>> tried to use all electron basis on only one O atom, but the convergence 
>>> issue still persist. Do you have any suggestions on  converging SCF for the 
>>> GAPW calculations? Thank you.
>>>
>>> Best regards,
>>> Hengyuan
>>>
>>> 在2026年4月30日星期四 UTC-7 04:44:14<Marcella Iannuzzi> 写道：
>>>
>>>> Dear Hengyuan,
>>>>
>>>> The smearing method that you are using is obviously not working 
>>>> properly, also in the case of GPW.
>>>> It is not normal that the occupation is smeared down to the first MO.  
>>>> You can add as many added MOs as you want, this does not change.
>>>>
>>>>  *** WARNING in qs_mo_occupation.F:121 :: Fermi-Dirac smearing includes 
>>>> ***
>>>>
>>>>  *** the first MO
>>>>
>>>>
>>>> Indications of a wrong behaviour are also the oscillating convergence 
>>>>  and the non-zero total charge density 
>>>>
>>>>   Total charge density on r-space grids:       -0.0006221769
>>>>
>>>>   Total charge density g-space grids:          -0.0006221769
>>>>
>>>>
>>>> My suggestion is to run the GPW calculation with the Fermi-Dirac 
>>>> smearing to confirm that one problem is the choice of the smearing method. 
>>>>
>>>>
>>>> Regards
>>>> Marcella
>>>>
>>>> On Thursday, April 30, 2026 at 5:26:31 AM UTC+2 hengyu... at gmail.com 
>>>> wrote:
>>>>
>>>>> Dear CP2K community,
>>>>>
>>>>> I tried to calculate the XPS binding energy of some O atoms on a Pt 
>>>>> surface. I used a big all electron basis for the interested O atoms, a 
>>>>> smaller all electron basis for other O atoms, and GTH-MOLOPT basis for Pt 
>>>>> with pseudopotential. However, the SCF calculation could not converge. I 
>>>>> then tried the ground state calculation with a similar GPAW method and GPW 
>>>>> method. For GPAW method, the SCF convergence also failed, and gave me an 
>>>>> absurd energy. The GPW method converged after about 100 steps. Strangely, 
>>>>> both calculations showed warnings about Fermi-Dirac smearing, although I 
>>>>> used METHFESSEL_PAXTON smearing and 1000 ADDED_MO. Any idea on this issue? 
>>>>> Any suggestions would be appreciated. Thank you.
>>>>>
>>>>> Best regards,
>>>>> Hengyuan
>>>>>
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