Now type:
cpmd.x 01-h2-wfopt.inp > 01-h2-wfop.outto start the calculation, which should be completed in less than a minute. This will create the files 01-h2-wfopt.out, GEOMETRY, GEOMETRY.xyz, RESTART.1, and LATEST (see section 12).
The protocol of the CPMD run is in the file 01-h2-wave.out. Let's have a closer look at the contents of this file.
PROGRAM CPMD STARTED AT: Sat May 31 19:36:07 2008
SETCNST| USING: CODATA 2006 UNITS
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VERSION 3.13.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list@cpmd.org
E-mail: cpmd@cpmd.org
*** May 31 2008 -- 13:08:56 ***
This is the header, where one can see, when the run was started,
what version of CPMD was used, and when it was compiled.
THE INPUT FILE IS: 01-h2-wfopt.inp
THIS JOB RUNS ON: vitriol.cmm.upenn.edu
THE CURRENT DIRECTORY IS:
/home/akohlmey/cpmd_devel/tutor
THE TEMPORARY DIRECTORY IS:
/home/akohlmey/cpmd_devel/tutor
THE PROCESS ID IS: 24119
THE JOB WAS SUBMITTED BY: akohlmey
Here we have some technical information about the environment (machine,
user, directory, input file, process id) where this job was run.
****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Isolated Hydrogen Molecule. * * Single Point Calculation. * ******************************************************************************Next are the contents of the &INFO section copied to the output.
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
This section contain a summary of some of the parameters read
in from the &CPMD section, or their respective default
settings; for example the convergence threshold for wavefunction
optimization (set manually) or the maximum number of iterations (default).
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
Here we see the selection of the density functional
(LDA in Pade approximation).
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 H 8.800000 8.000000 8.000000 3
2 H 7.200000 8.000000 8.000000 3
****************************************************************
NUMBER OF STATES: 1
NUMBER OF ELECTRONS: 2.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0
[...]
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* H 1.0080 1.2000 NO S LOCAL *
****************************************************************
This part of the output tells you which and how many atoms (and their
coordinates in a.u.), electrons and states (we are doing a closed
shell calculation, so there is only one doubly occupied state)
are in the system, and what pseudopotentials were used with
which settings.
************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 16.00000 CELL DIMENSION: 16.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 4096.00000 LATTICE VECTOR A1(BOHR): 16.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 16.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 16.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0625 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0625 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0625 REAL SPACE MESH: 90 90 90 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 20242 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 162079 ****************************************************************Next we see a summary of the settings read in from the &SYSTEM section of the input file or their corresponding defaults and some derived parameters (density cutoff, number of plane waves).
GENERATE ATOMIC BASIS SET
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 0.25 SECONDS
[...]
ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
Here we see how CPMD generates the initial guess for the wavefunction
optimization. In this case it uses a superposition of atomic
wavefunctions using an (internal) minimal Slater basis.
(K+E1+L+N+X) TOTAL ENERGY = -1.10742797 A.U. (K) KINETIC ENERGY = 0.79351496 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -0.54554299 A.U. (S) ESELF = 0.66490380 A.U. (R) ESR = 0.11401402 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.79155763 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. (X) EXCHANGE-CORRELATION ENERGY = -0.56384231 A.U.We now get a report of the various energy contribution to the total energy of the system, based on the initial guess. Now the program is ready to start the wavefunction optimization. The optimization is done by default with a DIIS algorithm (see ODIIS). You can follow the progress of the optimization in the output file:
NFI GEMAX CNORM ETOT DETOT TCPU 1 2.637E-02 2.119E-03 -1.107428 0.000E+00 0.48 2 6.566E-03 7.487E-04 -1.128829 -2.140E-02 0.48 3 2.215E-03 1.705E-04 -1.129839 -1.010E-03 0.48 4 5.916E-04 3.488E-05 -1.129896 -5.708E-05 0.48 5 1.484E-04 5.220E-06 -1.129899 -2.505E-06 0.48 6 3.369E-05 1.137E-06 -1.129899 -9.256E-08 0.48 7 4.881E-06 3.672E-07 -1.129899 -4.744E-09 0.46 8 4.812E-07 9.585E-08 -1.129899 -2.696E-10 0.46 9 6.152E-08 1.793E-08 -1.129899 -1.370E-11 0.45
The columns have the following meaning:
|
One can see that the calculation stops after the convergence
criterion of 1.0d-7 has been reached for the GEMAX value.
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 H 8.800000 8.000000 8.000000
2 H 7.200000 8.000000 8.000000
****************************************************************
[...]
ELECTRONIC GRADIENT:
MAX. COMPONENT = 6.15163E-08 NORM = 1.79301E-08
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 2.000000
IN R-SPACE = 2.000000
(K+E1+L+N+X) TOTAL ENERGY = -1.12989885 A.U.
(K) KINETIC ENERGY = 1.00366760 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -0.53785887 A.U.
(S) ESELF = 0.66490380 A.U.
(R) ESR = 0.11401402 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.97406475 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -0.62164283 A.U.
Here we have the final summary of the results from our single point
calculation; the atom coordinates and another breakdown of the
total energy into the various components.
================================================================
BIG MEMORY ALLOCATIONS
GK 486237 NZFFP 243119
RHOE 753571 XF 1507142
PSI 1507142 YF 1507142
SCR 1078029 SCG 324158
INZHP 729356 NZFSP 243119
----------------------------------------------------------------
[PEAK NUMBER 85] PEAK MEMORY 10737563 = 85.9 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
XCENER 10 1.12 1.13
INVFFTN 20 0.84 0.84
FWFFT 10 0.80 0.80
INVFFT 11 0.78 0.78
ATRHO 1 0.54 0.55
FFT-G/S 62 0.41 0.40
FWFFTN 11 0.31 0.32
VOFRHOB 10 0.21 0.21
RHOOFR 9 0.16 0.16
VOFRHOA 10 0.16 0.16
VPSI 11 0.15 0.16
FORMFN 1 0.12 0.12
PHASE 21 0.11 0.11
EICALC 10 0.07 0.08
RGGEN 1 0.05 0.06
NUMPW 1 0.05 0.05
ODIIS 9 0.03 0.03
----------------------------------------------------------------
TOTAL TIME 5.94 5.96
****************************************************************
CPU TIME : 0 HOURS 0 MINUTES 5.99 SECONDS
ELAPSED TIME : 0 HOURS 0 MINUTES 6.03 SECONDS
*** CPMD| SIZE OF THE PROGRAM IS 45688/ 143480 kBYTES ***
PROGRAM CPMD ENDED AT: Sat May 31 19:36:13 2008
In the final part of the output, we see some statistics regarding memory
and CPU time usage. This is mainly of interest for CPMD developers, but
it also can show performance bottlenecks and resource usage. Thus it
does not hurt to have an occasional look and see if the numbers are
all reasonable. Please note, that the retrieval of this information is
highly platform dependent, and that on some platforms the output may
be bogus or very unreliable.