Very high forces on (experimentaly) relaxed geometries
Daniele Fontanari
danielef... at gmail.com
Mon Nov 14 09:37:16 CET 2016
Thanks,
I thought about that but I checked only overlapping between As-As and S-S,
while it seems that there are As-S overlapping.
Daniele
Il giorno lunedì 14 novembre 2016 09:24:02 UTC+1, Matt W ha scritto:
>
> Hi,
>
> I'd suggest you double,triple, quadruple check your cell parameters and
> geometry before anything else. It seems to me likely that somehow you have
> ovelapping atoms in periodic images.
>
> Matt
>
> On Sunday, November 13, 2016 at 6:32:02 PM UTC, Daniele Fontanari wrote:
>>
>> Dear CP2K users
>>
>> I'm very new to the software and DFT in general.
>> Hope this is the right place to ask this question.
>>
>> I'd like to use CP2K to find structures of solids through geometry
>> optimization runs.
>> I thought that a good strategy for preliminary calculations was to take a
>> known structure (a crystal whose atom positions are known) and run a
>> geometry optimization on it.
>> My hope would be that it is possible to judge the "goodness" of the used
>> parameters by finding a relaxed structure close to the experimental.
>>
>> I tried to work with As2S3 (on a cell counting 8 atoms of As and 12 atoms
>> of S). My first optimization run managed to decrease a lot the energy but
>> completely destroyed the structure of the molecule, to understand what is
>> going on I tried to compute the forces on the atoms in my experimental
>> configuration and it appears that the total force is close to 0, the forces
>> on almost all the atoms are close to 0 except on 2 couples As As and S S
>> where there are enormous (but with 0 resultant) forces. Might this be an
>> anomaly source of the issue?
>>
>> Is there someone that can help me? Did I use bad potentials/basis/xc
>> functional? Not fine enough grids? bad scf algorithms for this system?
>>
>> Thanks in advance.
>>
>>
>>
>> Here it is the cp2k code, I tried to keep it simple, a thing might be
>> useful to know is that without the OT method the SCF run oscillates and
>> apparently doesn't converge.
>>
>> &GLOBAL
>> PROJECT As2S3_forces_calc
>> RUN_TYPE ENERGY_FORCE
>> PRINT_LEVEL LOW
>> &END GLOBAL
>> &FORCE_EVAL
>> METHOD QS
>> &SUBSYS
>> &CELL
>> ABC 11.475 9.577 4.256
>> ALPHA_BETA_GAMMA 90.0 90.68 90.0
>> &END CELL
>> &TOPOLOGY
>> COORD_FILE_FORMAT XYZ
>> COORD_FILE_NAME As2S3.xyz
>> &END TOPOLOGY
>> &KIND S
>> BASIS_SET TZV2P-GTH
>> POTENTIAL GTH-PADE
>> &END KIND
>> &KIND As
>> BASIS_SET TZV2P-MOLOPT-SR-GTH
>> POTENTIAL GTH-PADE
>> &END KIND
>> &END SUBSYS
>> &DFT
>> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
>> BASIS_SET_FILE_NAME GTH_BASIS_SETS
>> POTENTIAL_FILE_NAME GTH_POTENTIALS
>> &SCF
>> SCF_GUESS RESTART
>> MAX_SCF 500
>> &OT .TRUE.
>> &END OT
>> &END SCF
>> &XC
>> &XC_FUNCTIONAL PADE
>> &END XC_FUNCTIONAL
>> &END XC
>> &END DFT
>> &PRINT
>> &FORCES ON
>> &END FORCES
>> &END PRINT
>> &END FORCE_EVAL
>>
>> MY_BASIS_SETS is generated by
>>
>> $ cat GTH_BASIS_SETS BASIS_MOLOPT_UCL > MY_BASIS_SET
>>
>> As2S3.xyz:
>> 20
>> As2S3 (A,B,C)=(11.475 A, 9.577 A, 4.256 A)
>> (alpha,beta,gamma)=(90.0°,90.68°,90.0°)
>> As -2.87968 3.78519 -1.78703
>> As -6.29671 8.38345 4.62715
>> As -7.89374 4.70768 1.81738
>> As -1.28266 7.46095 1.02274
>> As -4.79404 4.29440 1.17991
>> As -4.38236 7.87423 1.66021
>> As -10.88155 5.01715 -0.01930
>> As 1.70516 7.15148 2.85942
>> S -4.38840 2.75627 -0.40167
>> S -4.78799 9.41236 3.24179
>> S -9.07372 4.85434 3.77704
>> S -0.10268 7.31429 -0.93692
>> S -2.91319 3.98145 2.45383
>> S -6.26321 8.18718 0.38629
>> S -9.35548 3.43549 0.63482
>> S 0.17909 8.73314 2.20530
>> S -0.92786 3.77410 -0.59081
>> S -8.24854 8.39453 3.43094
>> S -6.41721 2.99693 2.18326
>> S -2.75919 9.17170 0.65686
>>
>> the output (minus the SFC run and the timing informations) (look at atoms
>> 1-2 and 13-14!):
>> DBCSR| Multiplication
>> driver XSMM
>> DBCSR| Multrec recursion
>> limit 512
>> DBCSR| Multiplication stack
>> size 1000
>> DBCSR| Maximum elements for images
>> UNLIMITED
>> DBCSR| Multiplicative factor virtual
>> images 1
>> DBCSR| Randmat seed
>> 12341313
>> DBCSR| Multiplication size
>> stacks 3
>> DBCSR| Number of 3D layers
>> SINGLE
>> DBCSR| Use MPI memory
>> allocation T
>> DBCSR| Use RMA
>> algorithm F
>> DBCSR| Use Communication
>> thread T
>> DBCSR| Communication thread
>> load 87
>>
>>
>> **** **** ****** ** PROGRAM STARTED AT 2016-11-13
>> 18:55:20.125
>> ***** ** *** *** ** PROGRAM STARTED ON pinco.pallino
>> ** **** ****** PROGRAM STARTED BY
>> fontanar
>> ***** ** ** ** ** PROGRAM PROCESS
>> ID 92218
>> **** ** ******* ** PROGRAM STARTED IN /home/fontanar/
>>
>> CP2K| version string: CP2K version 5.0 (Development
>> Version)
>> CP2K| source code revision
>> number:
>> CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm
>> libgrid lib
>> CP2K| deriv_max_am1=6 libint_max_am=8
>> CP2K| is freely available from
>> https://www.cp2k.org/
>> CP2K| Program compiled at sam. nov. 5 22:37:09
>> CET 2016
>> CP2K| Program compiled on pinco.pallino
>> CP2K| Program compiled for
>> impi
>> CP2K| Data directory path
>> /home/fontanar/cp2k/data
>> CP2K| Input file name
>> As2S3_forces.inp
>> ...
>> ...
>> ...
>> Electronic density on regular grids: -111.9999999385
>> 0.0000000615
>> Core density on regular grids: 111.9999999829
>> -0.0000000171
>> Total charge density on r-space grids: 0.0000000444
>> Total charge density g-space grids: 0.0000000444
>>
>> Overlap energy of the core charge distribution:
>> 92.65065405538122
>> Self energy of the core charge distribution:
>> -398.65263980352455
>> Core Hamiltonian energy:
>> 105.34301297451202
>> Hartree energy:
>> 196.75976380751200
>> Exchange-correlation energy:
>> -41.98461449052979
>>
>> Total energy:
>> -45.88382345664910
>>
>> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
>> -45.883823518851351
>>
>>
>> ATOMIC FORCES in [a.u.]
>>
>> # Atom Kind Element X Y Z
>> 1 1 As -18.30244796 -211.32223506 15.97738109
>> 2 1 As 18.30955215 211.29826724 -15.97476790
>> 3 1 As 0.03033974 -0.01535037 -0.02243601
>> 4 1 As -0.03033573 0.01527827 0.02246948
>> 5 1 As -0.06302510 -0.01399788 -0.06420679
>> 6 1 As 0.06288169 0.01397371 0.06420477
>> 7 1 As -0.14318658 0.03752386 0.05230394
>> 8 1 As 0.14341018 -0.03742549 -0.05230464
>> 9 2 S -0.04378316 -0.00438881 0.05507047
>> 10 2 S 0.04393888 0.00437103 -0.05527078
>> 11 2 S 0.15237734 0.06345576 -0.07781696
>> 12 2 S -0.15250573 -0.06340104 0.07801514
>> 13 2 S 18.35579677 211.32485524 -15.99099261
>> 14 2 S -18.36294583 -211.30098802 15.98856882
>> 15 2 S -0.00508091 -0.11845479 0.09971522
>> 16 2 S 0.00502481 0.11846616 -0.09985495
>> 17 2 S 0.00456838 -0.00974499 0.01222899
>> 18 2 S -0.00470629 0.00972000 -0.01233881
>> 19 2 S 0.00523795 0.02733833 -0.00734223
>> 20 2 S -0.00512153 -0.02726010 0.00737305
>> SUM OF ATOMIC FORCES -0.00001092 0.00000307
>> -0.00000070 0.00001136
>>
>
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