[CP2K-user] [CP2K:18195] Re: CELL_OPT
alberto
albesantonocito at gmail.com
Wed Dec 14 09:17:01 UTC 2022
Thank you for your answer,
I launched a new calculation with the most optimized geometry of the
previous calculation.
After 67 steps the calculation did not converge.
Furthermore, the trend is fluctuating, in fact, looking at each step, the
energy and internal pressure values are not slowly converging.
I think there is some error in the input
Some example steps:
-------- Informations at step = 20 ------------
Optimization Method = BFGS
Total Energy = -2786.7149770620
Internal Pressure [bar] = -56.1292626124
Real energy change = -0.0000281887
Predicted change in energy = -0.0000241958
Scaling factor = 0.0000000000
Step size = 0.0023312228
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1345.608
Convergence check :
Max. step size = 0.0023312228
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0006823469
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0014732410
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0001678103
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -57.1425126124
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
-------- Informations at step = 21 ------------
Optimization Method = BFGS
Total Energy = -2786.7149979500
Internal Pressure [bar] = -2209.5678997974
Real energy change = -0.0000208880
Predicted change in energy = -0.0000138917
Scaling factor = 0.0000000000
Step size = 0.0022754833
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1376.350
Convergence check :
Max. step size = 0.0022754833
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0005998616
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0101103659
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0005961090
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = -2210.5811497974
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
-------- Informations at step = 22 ------------
Optimization Method = BFGS
Total Energy = -2786.6713087460
Internal Pressure [bar] = 48434.3786931764
Real energy change = 0.0436892040
Predicted change in energy = -4.2905769783
Scaling factor = 0.0050059206
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 1158.309
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0286236623
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1387194513
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0080861893
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 48433.3654431764
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
....
-------- Informations at step = 66 ------------
Optimization Method = BFGS
Total Energy = -2786.7149997788
Internal Pressure [bar] = 401.0551035482
Real energy change = -0.0024535793
Predicted change in energy = -0.0019705816
Scaling factor = 0.5030910593
Step size = 0.0799790567
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 1241.233
Convergence check :
Max. step size = 0.0799790567
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0074265499
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0047190415
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0003199135
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 400.0418535482
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Thanks
Alberto
Il giorno domenica 11 dicembre 2022 alle 15:06:38 UTC+1 Marcella Iannuzzi
ha scritto:
> Hi ?
>
> If energy and internal pressure are slowly converging to a minimum,
> probably you need to run more iterations
> Regards
> Marcella
>
> On Saturday, December 10, 2022 at 12:36:45 PM UTC+1 alberto wrote:
>
>> Hello cp2k users,
>> I want to study a crystal of YAG (Y3Al5O12) doped with Yb3 +.
>>
>> The cation Yb(III) tends to replace Y(III), since the two cations have
>> very similar ionic radii.
>> Hence Yb (III) occupies the dodecahedral sites of the crystal.
>> However, in the scientific literature it is hypothesized that a small
>> percentage of doping Yb(III) can occupy the octahedral sites, i.e.
>> Yb(III) replaces Al(III) cations.
>> This hypothesis is supported by recent spectroscopic evidence. The
>> experimental data are present in the article
>> https://doi.org/10.1016/j.jssc.2022.123577
>>
>> To simulate the distortions of the structure when Yb(III) occupies an
>> octahedral site I started from the YAG cubic cell containing 160 atoms and
>> replaced an octahedral Al(III) with Yb(III).
>>
>> I managed to optimize the structure with the LDA functional, while with
>> the PBE functional after 53 cycles the calculation did not converge.
>>
>> I would like to optimize the structure with PBE to subsequently perform a
>> pDos calculation and find the splitting of the 4f orbitals of Yb(III) when
>> it is in the octahedral site and see if they are comparable with those
>> shown in the image below
>> [image: Yb_YAG_splitting_orbitals.jpg]
>> What can I improve in the input or what is wrong??
>>
>> I share input and post the final part of output (file too big)
>>
>>
>>
>> !-----------------------------------------------------------------------------!
>>
>> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:
>> -2786.715103466123765
>>
>> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:
>> -2786.715103466123765
>>
>> -------- Informations at step = 55 ------------
>> Optimization Method = BFGS
>> Total Energy = -2786.7151034661
>> Internal Pressure [bar] = -804.8902015897
>> Real energy change = -0.0000086535
>> Predicted change in energy = -0.0000022936
>> Scaling factor = 0.0309001301
>> Step size = 0.0011175379
>> Trust radius = 0.4724315332
>> Decrease in energy = NO
>> Used time = 1219.940
>>
>> Convergence check :
>> Max. step size = 0.0011175379
>> Conv. limit for step size = 0.0030000000
>> Convergence in step size = YES
>> RMS step size = 0.0001385820
>> Conv. limit for RMS step = 0.0015000000
>> Convergence in RMS step = YES
>> Max. gradient = 0.0037177331
>> Conv. limit for gradients = 0.0004500000
>> Conv. for gradients = NO
>> RMS gradient = 0.0002540531
>> Conv. limit for RMS grad. = 0.0003000000
>> Conv. in RMS gradients = YES
>> Pressure Deviation [bar] = -805.9034515897 <(903)%20451-5897>
>> Pressure Tolerance [bar] = 100.0000000000
>> Conv. for PRESSURE = NO
>> ---------------------------------------------------
>> Estimated peak process memory after this step [MiB]
>> 1354
>>
>> Thank you
>>
>
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