Atoms are not relaxing, but successful optimization
Samuel Lamphier
samuell... at gmail.com
Mon Mar 26 18:48:06 UTC 2012
The wave function converges and geometry optimization is successful. I
have omitted some of the lines but here is most of the output.
GLOBAL| Force Environment
number 1
GLOBAL| Basis set file name
BASIS_SET
GLOBAL| Geminal file name
BASIS_GEMINAL
GLOBAL| Potential file name
POTENTIAL
GLOBAL| MM Potential file name
MM_POTENTIAL
GLOBAL| Coordinate file name
__STD_INPUT__
GLOBAL| Method
name CP2K
GLOBAL| Project
name cell_d
GLOBAL| Preferred FFT
library FFTW3
GLOBAL| Run
type CELL_OPT
GLOBAL| All-to-all communication in single
precision F
GLOBAL| FFTs using library dependent
lengths F
GLOBAL| Global print
level LOW
GLOBAL| Total number of message passing
processes 16
GLOBAL| Number of threads for this
process 1
GLOBAL| This output is from
process 0
DBCSR| Multiplication
driver SMM
DBCSR| Multiplication stack
size 1000
DBCSR| Use
subcommunicators F
DBCSR| Use MPI combined
types F
DBCSR| Use MPI memory
allocation T
GENERATE| Preliminary Number of Bonds
generated: 0
GENERATE| Achieved consistency in connectivity generation.
GENERATE| Number of Bonds
generated: 0
GENERATE| Number of Bends
generated: 0
GENERATE| Number of UB
generated: 0
GENERATE| Number of Torsions
generated: 0
GENERATE| Number of Impropers
generated: 0
GENERATE| Number of 1-4 interactions
generated: 0
DFT| Spin restricted Kohn-Sham (RKS)
calculation RKS
DFT|
Multiplicity
1
DFT| Number of spin
states 1
DFT|
Charge
0
DFT| Self-interaction correction
(SIC) NO
DFT| Cutoffs: density
1.000000E-10
DFT| gradient
1.000000E-10
DFT| tau
1.000000E-10
DFT| cutoff_smoothing_range
0.000000E+00
DFT| XC density
smoothing NONE
DFT| XC derivatives
SPLINE2_SMOOTH
DFT+U|
Method
MULLIKEN
DFT+U| Check atomic kind information for details
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PADE:
FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54,
1703 (1996)
QS|
Method:
GPW
QS| Density plane wave grid type NON-SPHERICAL
FULLSPACE
QS| Number of grid
levels: 4
QS| Density cutoff
[a.u.]: 150.0
QS| Multi grid cutoff [a.u.]: 1) grid
level 150.0
QS| 2) grid
level 50.0
QS| 3) grid
level 16.7
QS| 4) grid
level 5.6
QS| Grid level progression
factor: 3.0
QS| Relative density cutoff
[a.u.]: 15.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds:
eps_pgf_orb: 1.0E-06
QS|
eps_filter_matrix: 0.0E+00
QS|
eps_core_charge: 1.0E-14
QS|
eps_rho_gspace: 1.0E-12
QS|
eps_rho_rspace: 1.0E-12
QS|
eps_gvg_rspace: 1.0E-06
QS|
eps_ppl: 1.0E-02
QS|
eps_ppnl: 1.0E-08
SCF PARAMETERS Density
guess: ATOMIC
--------------------------------------------------------
max_scf: 1000
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift
[a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-07
max_scf 50
No outer loop optimization
step_size 5.00E-01
*******************************************************************************
*** STARTING CELL
OPTIMIZATION ***
*** CONJUGATE
GRADIENTS ***
*******************************************************************************
CELL| Volume
[angstrom^3]: 4278.369
CELL| Vector a [angstrom]: 16.234 0.000 0.000 |a|
= 16.234
CELL| Vector b [angstrom]: 0.000 16.234 0.000 |b|
= 16.234
CELL| Vector c [angstrom]: 0.000 0.000 16.234 |c|
= 16.234
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
-------- Informations at step = 1 ------------
Optimization Method = SD
Total Energy = -7627.7738125737
Internal Pressure [bar] = 10928.1777638652
Used time = 18793.733
--------------------------
OPTIMIZATION STEP: 2
--------------------------
CELL| Volume
[angstrom^3]: 4292.877
CELL| Vector a [angstrom]: 16.252 0.000 0.000 |a|
= 16.252
CELL| Vector b [angstrom]: -0.000 16.252 0.000 |b|
= 16.252
CELL| Vector c [angstrom]: -0.000 -0.000 16.252 |c|
= 16.252
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.059994 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.081831 DX (ACCEPTED )=
0.081831 ***
*******************************************************************************
-------- Informations at step = 2 ------------
Optimization Method = SD
Total Energy = -7627.7738125737
Internal Pressure [bar] = 2983.0371341360
Real energy change = 0.0000000000
Decrease in energy = YES
Used time = 4770.139
Convergence check :
Max. step size = 0.0472457729
Conv. limit for step size = 0.0000300000
Convergence in step size = NO
RMS step size = 0.0334074106
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = NO
Max. gradient = 0.0346380052
Conv. limit for gradients = 0.0000050000
Conv. for gradients = NO
RMS gradient = 0.0244924782
Conv. limit for RMS grad. = 0.0000030000
Conv. for gradients = NO
Pressure Deviation [bar] = 2883.0371341360
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = NO
---------------------------------------------------
CELL| Volume
[angstrom^3]: 4298.166
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
--------------------------
OPTIMIZATION STEP: 3
--------------------------
CELL| Volume
[angstrom^3]: 4298.166
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.000025 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.000346 DX (ACCEPTED )=
0.000346 ***
*******************************************************************************
-------- Informations at step = 3 ------------
Optimization Method = CG
Total Energy = -7627.7763115991
Internal Pressure [bar] = 121.7457371206
Real energy change = -0.0024990254
Decrease in energy = YES
Used time = 8434.390
Convergence check :
Max. step size = 0.0001997950
Conv. limit for step size = 0.0000300000
Convergence in step size = NO
RMS step size = 0.0001412795
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = NO
Max. gradient = 0.0000145429
Conv. limit for gradients = 0.0000050000
Conv. for gradients = NO
RMS gradient = 0.0000102836
Conv. limit for RMS grad. = 0.0000030000
Conv. for gradients = NO
Pressure Deviation [bar] = 21.7457371206
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = NO
---------------------------------------------------
CELL| Volume
[angstrom^3]: 4298.167
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
--------------------------
OPTIMIZATION STEP: 4
--------------------------
CELL| Volume
[angstrom^3]: 4298.196
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.000120 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.000188 DX (ACCEPTED )=
0.000188 ***
*******************************************************************************
-------- Informations at step = 4 ------------
Optimization Method = CG
Total Energy = -7627.7763116042
Internal Pressure [bar] = 107.5218421258
Real energy change = -0.0000000051
Decrease in energy = YES
Used time = 16432.545
Convergence check :
Max. step size = 0.0001080520
Conv. limit for step size = 0.0000300000
Convergence in step size = NO
RMS step size = 0.0000765995
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = NO
Max. gradient = 0.0000693879
Conv. limit for gradients = 0.0000050000
Conv. for gradients = NO
RMS gradient = 0.0000491900
Conv. limit for RMS grad. = 0.0000030000
Conv. for gradients = NO
Pressure Deviation [bar] = 7.5218421258
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = NO
---------------------------------------------------
CELL| Volume
[angstrom^3]: 4298.212
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
--------------------------
OPTIMIZATION STEP: 5
--------------------------
CELL| Volume
[angstrom^3]: 4298.212
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.000015 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.000040 DX (ACCEPTED )=
0.000040 ***
*******************************************************************************
-------- Informations at step = 5 ------------
Optimization Method = CG
Total Energy = -7627.7763117202
Internal Pressure [bar] = 96.9077746928
Real energy change = -0.0000001161
Decrease in energy = YES
Used time = 16967.644
Convergence check :
Max. step size = 0.0000231600
Conv. limit for step size = 0.0000300000
Convergence in step size = YES
RMS step size = 0.0000164425
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = NO
Max. gradient = 0.0000086628
Conv. limit for gradients = 0.0000050000
Conv. for gradients = NO
RMS gradient = 0.0000061502
Conv. limit for RMS grad. = 0.0000030000
Conv. for gradients = NO
Pressure Deviation [bar] = -3.0922253072
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = NO
---------------------------------------------------
CELL| Volume
[angstrom^3]: 4298.213
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
--------------------------
OPTIMIZATION STEP: 6
--------------------------
CELL| Volume
[angstrom^3]: 4298.208
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.000020 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.000038 DX (ACCEPTED )=
0.000038 ***
*******************************************************************************
-------- Informations at step = 6 ------------
Optimization Method = CG
Total Energy = -7627.7763117224
Internal Pressure [bar] = 98.4951825331
Real energy change = -0.0000000021
Decrease in energy = YES
Used time = 4880.690
Convergence check :
Max. step size = 0.0000199073
Conv. limit for step size = 0.0000300000
Convergence in step size = YES
RMS step size = 0.0000154179
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = NO
Max. gradient = 0.0000104095
Conv. limit for gradients = 0.0000050000
Conv. for gradients = NO
RMS gradient = 0.0000080620
Conv. limit for RMS grad. = 0.0000030000
Conv. for gradients = NO
Pressure Deviation [bar] = -1.5048174669
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = NO
---------------------------------------------------
CELL| Volume
[angstrom^3]: 4298.204
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
--------------------------
OPTIMIZATION STEP: 7
--------------------------
CELL| Volume
[angstrom^3]: 4298.204
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.000007 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.000013 DX (ACCEPTED )=
0.000013 ***
*******************************************************************************
-------- Informations at step = 7 ------------
Optimization Method = CG
Total Energy = -7627.7763117032
Internal Pressure [bar] = 101.0637691647
Real energy change = 0.0000000192
Decrease in energy = NO
Used time = 3027.569
Convergence check :
Max. step size = 0.0000074107
Conv. limit for step size = 0.0000300000
Convergence in step size = YES
RMS step size = 0.0000052670
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = YES
Max. gradient = 0.0000040457
Conv. limit for gradients = 0.0000050000
Conv. in gradients = YES
RMS gradient = 0.0000028754
Conv. limit for RMS grad. = 0.0000030000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 1.0637691647
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = NO
---------------------------------------------------
CELL| Volume
[angstrom^3]: 4298.204
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
--------------------------
OPTIMIZATION STEP: 8
--------------------------
CELL| Volume
[angstrom^3]: 4298.206
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.000007 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.000010 DX (ACCEPTED )=
0.000010 ***
*******************************************************************************
-------- Informations at step = 8 ------------
Optimization Method = CG
Total Energy = -7627.7763117032
Internal Pressure [bar] = 100.3776579351
Real energy change = -0.0000000000
Decrease in energy = NO
Used time = 2192.679
Convergence check :
Max. step size = 0.0000057871
Conv. limit for step size = 0.0000300000
Convergence in step size = YES
RMS step size = 0.0000041323
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = YES
Max. gradient = 0.0000038920
Conv. limit for gradients = 0.0000050000
Conv. in gradients = YES
RMS gradient = 0.0000027791
Conv. limit for RMS grad. = 0.0000030000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 0.3776579351
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = NO
---------------------------------------------------
CELL| Volume
[angstrom^3]: 4298.207
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
--------------------------
OPTIMIZATION STEP: 9
--------------------------
CELL| Volume
[angstrom^3]: 4298.206
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
*******************************************************************************
*** 2PNT LINE SEARCH
INFO ***
***
***
*** DX (EVALUATED)= 0.000001 DX (THRESHOLD)=
0.250000 ***
*** DX (FITTED )= 0.000011 DX (ACCEPTED )=
0.000011 ***
*******************************************************************************
-------- Informations at step = 9 ------------
Optimization Method = CG
Total Energy = -7627.7763117096
Internal Pressure [bar] = 99.9260126360
Real energy change = -0.0000000064
Decrease in energy = NO
Used time = 3066.437
Convergence check :
Max. step size = 0.0000062921
Conv. limit for step size = 0.0000300000
Convergence in step size = YES
RMS step size = 0.0000044715
Conv. limit for RMS step = 0.0000150000
Convergence in RMS step = YES
Max. gradient = 0.0000006798
Conv. limit for gradients = 0.0000050000
Conv. in gradients = YES
RMS gradient = 0.0000004831
Conv. limit for RMS grad. = 0.0000030000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = -0.0739873640
Pressure Tolerance [bar] = 0.1000000000
Conv. for PRESSURE = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION
COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
CELL| Volume
[angstrom^3]: 4298.206
CELL| Vector a [angstrom]: 16.259 0.000 0.000 |a|
= 16.259
CELL| Vector b [angstrom]: -0.000 16.259 0.000 |b|
= 16.259
CELL| Vector c [angstrom]: -0.000 -0.000 16.259 |c|
= 16.259
CELL| Angle (b,c), alpha
[degree]: 90.000
CELL| Angle (a,c), beta
[degree]: 90.000
CELL| Angle (a,b), gamma
[degree]: 90.000
On Mar 23, 6:23 am, Matt W <MattWa... at gmail.com> wrote:
> On Thursday, March 22, 2012 1:17:07 PM UTC, Samuel Lamphier wrote:
>
> > Thank you for your response, I used crystal maker to derive a 2x2x2
> > supercell, I exported the orthogonal coordinates directly. However, I
> > thought that if I incorporated a vacancy that I would see a much
> > larger relaxation as I do using classical simulations. The change was
> > on the order of 0.000001 for cp2k and during classical simulations, I
> > observed changes of 0.1 to 1.5A during relaxation.
>
> Sorry, didn't notice that you had included an oxygen vacancy. In that case
> without seeing more of your output it is impossible to say what occurs.
>
> Does the wavefunction converge? Does CP2K report geometry optimization
> steps in the output? Perhaps you should quickly check you can relax a water
> molecule or similar just to be sure the problem is with this input.
>
> BTW, I suspect that the Ce basis set and pseudo potential have never been
> used in the wild, so be very careful.
>
> PS Does anyone fancy optimizing a GGA pseudo for Ce?
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