Delta Pulse Strength in Realtime Propagation
M. Brehm
brehmin... at googlemail.com
Wed Aug 30 16:29:37 UTC 2017
Dear Community,
I am trying to run a Realtime Propagation of a small organic molecule in a
periodic box with a hybrid functional (PBE0) and ADMM. First, I converge
the SCF very tightly. Then, I start the propagation with a DELTA_PULSE to
excite the system. For GGA functionals, everything works exactly like
expected. However, for hybrid functionals with ADMM, the value of
DELTA_PULSE_SCALE seems to get completely ignored, and the pulse is always
extremely strong. No matter how weak I set the DELTA_PULSE_SCALE, the
energy and dipole moment is always fluctuating in the same amount. As this
does not happen with GGA functionals, it could be a bug.
Please find attached my input and log file. I have already set the
DELTA_PULSE_SCALE to a very small value of 1.0E-8. But the energy and
dipole moment still fluctuates very heavily ( > 10 Debye). With other
values, the propagation results are exactly identical. It seems that the
value is just ignored.
When I remove the APPLY_DELTA_PULSE keyword, the electron density is not
fluctuating at all during the propagation, like expected. So it probably
has something to do with the pulse, and not with the propagation itself.
I could try a non-periodic cell and a non-periodic pulse, but later I want
to treat periodic systems, so I would like to keep the periodicity.
The effect occurs with the current trunk version of CP2k, but also with a
trunk version from September 2016. The behavior did not change since then.
I am running this with the Linux-x86_64-gfortran.psmp version, but without
using multiple OPENMP threads.
I would be happy to receive any comments / help on this topic.
With best regards,
Martin
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&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
NGRIDS 3
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.0E-20
EPS_PGF_ORB 1.0E-32
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 15
EPS_SCF 1.0E-10
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-10
&END
&PRINT
&RESTART
&EACH
MD 0
&END EACH
&END RESTART
&END PRINT
&END SCF
&PRINT
&MOMENTS
&END MOMENTS
&END PRINT
&REAL_TIME_PROPAGATION
APPLY_DELTA_PULSE
DELTA_PULSE_DIRECTION 1 0 0
DELTA_PULSE_SCALE 1.0E-8
EPS_ITER 1.0E-8
MAX_ITER 100
PERIODIC
INITIAL_WFN SCF_WFN
&END
&XC
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&XC_FUNCTIONAL
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P FALSE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 4096
EPS_STORAGE_SCALING 0.1
&END MEMORY
FRACTION 0.25
&END HF
&END XC
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD NONE
&END
&END DFT
&SUBSYS
&CELL
ABC 16.0 16.0 16.0
&END CELL
&COORD
C -6.4017483355 1.0594967851 -0.1048034718
C -5.6951310731 2.3202483034 0.0021737074
C -4.2842730967 2.4501309278 -0.3260229193
C -3.6201510403 1.2719239090 -0.7224757634
C -4.2721235023 0.0405016308 -0.9247555050
C -5.6748948061 -0.0141295095 -0.6140331599
H -6.1532299286 -0.9385809413 -0.7734118810
H -7.4701258864 0.9480013062 -0.0033989566
H -6.3599474899 3.1506613556 0.2195140696
O -3.6958580202 3.6952050508 -0.4991064096
N -2.1578008154 1.3206177626 -0.8318919605
H -3.7559657044 -0.8113537841 -1.2822025602
O -1.6287253402 1.9572784970 0.1617038878
O -1.5481820654 0.8003407556 -1.7819591734
H -3.6940142095 4.0165870144 0.4296573605
&END COORD
&KIND H
BASIS_SET cc-TZV2P-GTH
AUX_FIT_BASIS_SET cFIT3
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET cc-TZV2P-GTH
AUX_FIT_BASIS_SET cFIT3
POTENTIAL GTH-PBE-q4
&END KIND
&KIND N
BASIS_SET cc-TZV2P-GTH
AUX_FIT_BASIS_SET cFIT3
POTENTIAL GTH-PBE-q5
&END KIND
&KIND O
BASIS_SET cc-TZV2P-GTH
AUX_FIT_BASIS_SET cFIT3
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
TIMESTEP 0.0125
STEPS 1000
&END MD
&END MOTION
&GLOBAL
PROJECT RT
RUN_TYPE RT_PROPAGATION
PRINT_LEVEL LOW
&END GLOBAL
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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| 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 2017-08-30 11:29:39.523
***** ** *** *** ** PROGRAM STARTED ON sebnode030
** **** ****** PROGRAM STARTED BY brehm
***** ** ** ** ** PROGRAM PROCESS ID 18122
**** ** ******* ** PROGRAM STARTED IN /home/brehm/ReRa/ONP/rtp/PBE0/X/D
CP2K| version string: CP2K version 5.0 (Development Version)
CP2K| source code revision number:
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_m
CP2K| ax_am1=8 libint_max_am=9 max_contr=4
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Aug 28 10:25:43 CEST 2017
CP2K| Program compiled on sebnode016
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Data directory path /home/brehm/Software_Batchnode/Source/CP2k/cp2k_17
CP2K| Input file name emimac.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name HFX_BASIS
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 RT
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type RT_PROPAGATION
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 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 32984424 32984424 32984424 32984424
MEMORY| MemFree 30121152 30121152 30121172 30121157
MEMORY| Buffers 174272 174272 174272 174272
MEMORY| Cached 2036708 2036708 2036756 2036720
MEMORY| Slab 135408 135408 135444 135417
MEMORY| SReclaimable 98208 98208 98224 98212
MEMORY| MemLikelyFree 32430340 32430340 32430424 32430361
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2017) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 15
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-10
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-10
max_scf 20
No outer loop optimization
step_size 5.00E-01
Number of electrons: 52
Number of occupied orbitals: 26
Number of molecular orbitals: 26
Number of orbital functions: 360
Number of independent orbital functions: 360
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 5.4 0.00000071 -94.8156734699 -9.48E+01
2 OT DIIS 0.80E-01 3.6 0.00000045 -94.8156734701 -2.87E-10
3 OT DIIS 0.80E-01 3.6 0.00000011 -94.8156734703 -1.82E-10
4 OT DIIS 0.80E-01 3.6 0.00000004 -94.8156734703 -5.17E-12
5 OT DIIS 0.80E-01 3.6 0.00000002 -94.8156734703 -1.25E-12
6 OT DIIS 0.80E-01 3.6 8.0538E-09 -94.8156734703 -2.98E-13
7 OT DIIS 0.80E-01 3.6 3.6787E-09 -94.8156734703 3.41E-13
8 OT DIIS 0.80E-01 3.6 1.8153E-09 -94.8156734703 8.95E-13
9 OT DIIS 0.80E-01 3.6 9.1158E-10 -94.8156734703 1.19E-12
10 OT DIIS 0.80E-01 3.6 4.2312E-10 -94.8156734703 1.59E-12
11 OT DIIS 0.80E-01 3.6 2.1730E-10 -94.8156734703 2.10E-12
12 OT DIIS 0.80E-01 3.6 1.1697E-10 -94.8156734703 1.82E-12
13 OT DIIS 0.80E-01 3.6 6.1785E-11 -94.8156734703 1.71E-12
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -52.0000002879 -0.0000002879
Core density on regular grids: 51.9999999998 -0.0000000002
Total charge density on r-space grids: -0.0000002881
Total charge density g-space grids: -0.0000002881
Overlap energy of the core charge distribution: 0.00000311348730
Self energy of the core charge distribution: -236.49165743168024
Core Hamiltonian energy: 69.42816892070769
Hartree energy: 97.05728610729751
Exchange-correlation energy: -19.18252547613122
Hartree-Fock Exchange energy: -5.62694870401032
Total energy: -94.81567347032927
outer SCF iter = 1 RMS gradient = 0.62E-10 energy = -94.8156734703
outer SCF loop converged in 1 iterations or 13 steps
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 52.00000000 Core= -52.00000000 Total= -0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 76.85126835 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 76.85126835 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 76.85126835 ] [k]
Dipole moment [Debye]
X= -5.13659940 Y= -0.58403848 Z= 1.45632311 Total= 5.37090600
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -94.815673470327340
Information at iteration step: 1
Total electronic density (r-space): -51.9999999948 0.0000000052
Total energy: -9.80605929277043
Energy difference to initial state: -0.46850467069888
Convergence: 0.112640E+01
Information at iteration step: 2
Total electronic density (r-space): -51.9999999950 0.0000000050
Total energy: -9.49432603684896
Energy difference to initial state: 0.31173325592147
Convergence: 0.353452E-01
Information at iteration step: 3
Total electronic density (r-space): -51.9999999953 0.0000000047
Total energy: -9.48427524452893
Energy difference to initial state: 0.01005079232002
Convergence: 0.252412E-02
Information at iteration step: 4
Total electronic density (r-space): -51.9999999951 0.0000000049
Total energy: -9.48418498174137
Energy difference to initial state: 0.00009026278756
Convergence: 0.937551E-04
Information at iteration step: 5
Total electronic density (r-space): -51.9999999952 0.0000000048
Total energy: -9.48417840810128
Energy difference to initial state: 0.00000657364009
Convergence: 0.565791E-05
Information at iteration step: 6
Total electronic density (r-space): -51.9999999952 0.0000000048
Total energy: -9.48417836525105
Energy difference to initial state: 0.00000004285023
Convergence: 0.254556E-06
Information at iteration step: 7
Total electronic density (r-space): -51.9999999954 0.0000000046
Total energy: -9.48417835372084
Energy difference to initial state: 0.00000001153021
Convergence: 0.141541E-07
Information at iteration step: 8
Total electronic density (r-space): -51.9999999953 0.0000000047
Total energy: -9.48417835315930
Energy difference to initial state: 0.00000000056154
Convergence: 0.693774E-09
Time needed for propagation: 36.18
CONVERGENCE REACHED 0.00000000056154
Max deviation from orthonormalization: 0.0000000001
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 52.00000000 Core= -52.00000000 Total= -0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 76.85126835 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 76.85126835 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 76.85126835 ] [k]
Dipole moment [Debye]
X= 14.28856400 Y= -10.34867080 Z= -13.38015634 Total= 22.14241704
Information at iteration step: 1
Total electronic density (r-space): -52.0000000993 -0.0000000993
Total energy: -10.89301341590932
Energy difference to initial state: -1.40883506275003
Convergence: 0.103888E+01
Information at iteration step: 2
Total electronic density (r-space): -52.0000001056 -0.0000001056
Total energy: -9.70544541114372
Energy difference to initial state: 1.18756800476560
Convergence: 0.832077E-01
Information at iteration step: 3
Total electronic density (r-space): -52.0000001060 -0.0000001060
Total energy: -9.66767783394858
Energy difference to initial state: 0.03776757719514
Convergence: 0.186577E-02
Information at iteration step: 4
Total electronic density (r-space): -52.0000001062 -0.0000001062
Total energy: -9.66606841303004
Energy difference to initial state: 0.00160942091854
Convergence: 0.142173E-03
Information at iteration step: 5
Total electronic density (r-space): -52.0000001061 -0.0000001061
Total energy: -9.66602730422591
Energy difference to initial state: 0.00004110880413
Convergence: 0.378542E-05
Information at iteration step: 6
Total electronic density (r-space): -52.0000001060 -0.0000001060
Total energy: -9.66602423346039
Energy difference to initial state: 0.00000307076552
Convergence: 0.331497E-06
Information at iteration step: 7
Total electronic density (r-space): -52.0000001061 -0.0000001061
Total energy: -9.66602417136542
Energy difference to initial state: 0.00000006209497
Convergence: 0.127276E-07
Information at iteration step: 8
Total electronic density (r-space): -52.0000001060 -0.0000001060
Total energy: -9.66602416567910
Energy difference to initial state: 0.00000000568632
Convergence: 0.945689E-09
Time needed for propagation: 36.39
CONVERGENCE REACHED 0.00000000568632
Max deviation from orthonormalization: 0.0000000084
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 52.00000005 Core= -52.00000000 Total= 0.00000005
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 76.85126835 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 76.85126835 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 76.85126835 ] [k]
Dipole moment [Debye]
X= 8.72993735 Y= -13.07051444 Z= -12.59794570 Total= 20.14344533
Information at iteration step: 1
Total electronic density (r-space): -52.0000001843 -0.0000001843
Total energy: -11.44983528398497
Energy difference to initial state: -1.78381111830587
Convergence: 0.864012E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000001968 -0.0000001968
Total energy: -9.59545981282126
Energy difference to initial state: 1.85437547116371
Convergence: 0.245102E+00
Information at iteration step: 3
Total electronic density (r-space): -52.0000001975 -0.0000001975
Total energy: -9.54043812333253
Energy difference to initial state: 0.05502168948872
Convergence: 0.215566E-02
Information at iteration step: 4
Total electronic density (r-space): -52.0000001974 -0.0000001974
Total energy: -9.53676790146522
Energy difference to initial state: 0.00367022186731
Convergence: 0.704014E-03
Information at iteration step: 5
Total electronic density (r-space): -52.0000001973 -0.0000001973
Total energy: -9.53667577742512
Energy difference to initial state: 0.00009212404011
Convergence: 0.142266E-04
Information at iteration step: 6
Total electronic density (r-space): -52.0000001976 -0.0000001976
Total energy: -9.53666757690550
Energy difference to initial state: 0.00000820051961
Convergence: 0.221163E-05
Information at iteration step: 7
Total electronic density (r-space): -52.0000001973 -0.0000001973
Total energy: -9.53666740360787
Energy difference to initial state: 0.00000017329764
Convergence: 0.812481E-07
Information at iteration step: 8
Total electronic density (r-space): -52.0000001975 -0.0000001975
Total energy: -9.53666738484728
Energy difference to initial state: 0.00000001876058
Convergence: 0.856258E-08
Time needed for propagation: 36.54
CONVERGENCE REACHED 0.00000001876058
Max deviation from orthonormalization: 0.0000000174
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 52.00000015 Core= -52.00000000 Total= 0.00000015
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 76.85126835 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 76.85126835 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 76.85126835 ] [k]
Dipole moment [Debye]
X= -1.15306159 Y= -18.04980179 Z= -11.20888541 Total= 21.27825200
Information at iteration step: 1
Total electronic density (r-space): -52.0000005927 -0.0000005927
Total energy: -9.62583216711043
Energy difference to initial state: -0.08916478226314
Convergence: 0.808936E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000005873 -0.0000005873
Total energy: -9.54117494878246
Energy difference to initial state: 0.08465721832797
Convergence: 0.248466E+00
Information at iteration step: 3
Total electronic density (r-space): -52.0000005869 -0.0000005869
Total energy: -9.48530783386258
Energy difference to initial state: 0.05586711491988
Convergence: 0.327906E-02
Information at iteration step: 4
Total electronic density (r-space): -52.0000005869 -0.0000005869
Total energy: -9.48544628532440
Energy difference to initial state: -0.00013845146182
Convergence: 0.590004E-03
Information at iteration step: 5
Total electronic density (r-space): -52.0000005869 -0.0000005869
Total energy: -9.48533275162898
Energy difference to initial state: 0.00011353369542
Convergence: 0.194691E-04
Information at iteration step: 6
Total electronic density (r-space): -52.0000005870 -0.0000005870
Total energy: -9.48533523540920
Energy difference to initial state: -0.00000248378022
Convergence: 0.166256E-05
Information at iteration step: 7
Total electronic density (r-space): -52.0000005867 -0.0000005867
Total energy: -9.48533497135911
Energy difference to initial state: 0.00000026405009
Convergence: 0.858249E-07
Information at iteration step: 8
Total electronic density (r-space): -52.0000005868 -0.0000005868
Total energy: -9.48533498213365
Energy difference to initial state: -0.00000001077455
Convergence: 0.598300E-08
Time needed for propagation: 36.57
CONVERGENCE REACHED -.00000001077455
Max deviation from orthonormalization: 0.0000000521
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 52.00000067 Core= -52.00000000 Total= 0.00000067
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 76.85126835 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 76.85126835 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 76.85126835 ] [k]
Dipole moment [Debye]
X= -12.49825127 Y= -23.88487649 Z= -10.07729599 Total= 28.77925476
Information at iteration step: 1
Total electronic density (r-space): -52.0000010471 -0.0000010471
Total energy: -10.25483119839088
Energy difference to initial state: -0.76949621625723
Convergence: 0.789284E+00
Information at iteration step: 2
Total electronic density (r-space): -52.0000010674 -0.0000010674
Total energy: -9.53174441076528
Energy difference to initial state: 0.72308678762561
Convergence: 0.160871E+00
Information at iteration step: 3
Total electronic density (r-space): -52.0000010671 -0.0000010671
Total energy: -9.51792108718045
Energy difference to initial state: 0.01382332358482
Convergence: 0.236462E-02
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