Fw: [CPMD-list] slow MD!
Alessandro Curioni
cur at zurich.ibm.com
Tue Feb 13 19:00:22 CET 2007
This is somewhat a too hard statement -
this is RELATIVE to the amount of computer power you have or you would
like to dedicate to the project -
On a single BG/L rack you can go to < 1 sec per step on this system -
:-)
Best regards
Alessandro
Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www: www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958
"Nichols A. Romero" <naromero at gmail.com>
Sent by: cpmd-list-bounces at cpmd.org
02/13/2007 06:45 PM
To
cpmd-list at cpmd.org
cc
Subject
Re: Fw: [CPMD-list] slow MD!
Also, the amount you want to run is somewhat unrealistic for ab initio MD.
An it looks like your input file is using 5 fs time step... you can
probably get away with that at your low temperatures
1 ps = 200 time steps
You want to run
100 ps = 20,000 steps
So you are talking about a simulation that would take 4.5 years using your
estimate of 120 seconds per step.
On 2/13/07, Alessandro Curioni <cur at zurich.ibm.com> wrote:
Tangfei,
the scaling with respect of system size is between N2logN and N3 -
depending on the fact FFT or orthogonalization is dominating the
calculation - so from
32 to 512 atoms you can expect a factor between 256 to 4096 running
on the same hdw and number of processors - you are using 4 times the
number of nodes - so supposing an ideal
scaling you should have something between 64 to 1024 slower.
Therefore something between 32 to 512 sec per step............. so your
time is reasonable ( given the fact that in your system linear algebra
just start to dominate).
If you want to save some time - and you really want to do only silicon (
MT) - you could reduce the cutoff to 20Ry - Silicon should be already
converged at that cutoff ....
Alessandro
Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www: www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958
"Tengfei Luo" <luotengf at msu.edu>
Sent by: cpmd-list-bounces at cpmd.org
02/13/2007 06:02 PM
To
<cpmd-list at cpmd.org>
cc
Subject
[CPMD-list] slow MD!
Dear all:
I'm running a CP-MD on 512 Si atoms in a rectangular supercell at 150K (I
just want to let the lattice vibrate around its equilirium position and I
want to run it for several hundred picosecond, it that possible? If not,
how long would be possible.). I first did a geometry optimization and then
started the MD steps. However, the MD steps are very slow, which take SGI
16 CPUs (with 40Gb memory) 120-130sec/step. When I ran MD for 32 Si atoms
using 4 CPUs, it only took 0.5sec/step. Is that normal? Will BOMD be
quicker? Will changing another PP affect the speed? What parameters can be
changed to increase the speed?
Any advice would be greatly appreciated!
I attach my input file for geometry optimization and CPMD below:
for geometry optimization:
--------------------------------------------------------------------------------
&INFO
Gamma-point calculation with 512 atoms
Wave function optimization
&END
&CPMD
OPTIMIZE GEOMETRY XYZ
CONVERGENCE ORBITALS
1.0e-7
MAXSTEP
1000
RHOOUT
&END
&DFT
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
6
SCALE
CELL
20.526204 1.0 8.0 0 0 0
CUTOFF
30.0
&END
&ATOMS
*SI_MT_LDA KLEINMAN-BYLANDER
LMAX=P
512
0.2500000 0.5000000 3.1250000E-02
0.5000000 0.2500000 3.1250000E-02
0.2500000 0.2500000 0.0000000E+00
0.5000000 0.5000000 0.0000000E+00
```````
&END
&BASIS
PSEUDO AO 2
0 1
&END
---------------------------------------------------------------------------------------
for CPMD:
&INFO
Gamma-point calculation with 512 atoms (conventional cell)
CPMD
&END
&CPMD
MOLECULAR DYNAMICS CP
RESTART WAVEFUNCTION COORDINATES RESTART
TRAJECTORY XYZ
TEMPERATURE
300.0D0
PRINT FORCES ON
MAXSTEP
200
TIMESTEP
5.0
RESTFILE
2
STORE
100
&END
&DFT
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
6
SCALE
CELL
20.526204 1.0 8.0 0 0 0
CUTOFF
30.0
&END
&ATOMS
*SI_MT_LDA KLEINMAN-BYLANDER
LMAX=P
512
`````````````
&END
&BASIS
PSEUDO AO 2
0 1
&END
-------------------------------------------------------------------------------
Also output:
PROGRAM CPMD STARTED AT: Mon Feb 12 22:02:42 2007
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.11.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Nov 24 2006 -- 21:47:39 ***
THE INPUT FILE IS: si512-gamma-cpmd.inp
THIS JOB RUNS ON: green
THE CURRENT DIRECTORY IS:
/mnt/home/luotengf
THE TEMPORARY DIRECTORY IS:
/tmp/pbs.142071.hpc
THE PROCESS ID IS: 24080
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO -
INFO *
******************************************************************************
* Bulk Silicon. *
* Gamma-point calculation with 512 atoms (conventional cell) *
* CPMD *
******************************************************************************
CAR-PARRINELLO MOLECULAR DYNAMICS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
ITERATIVE ORTHOGONALIZATION
MAXIT: 30
EPS: 1.00E-06
MAXIMUM NUMBER OF STEPS: 200 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 100 STEPS
STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 2
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
TRAJECTORIES ARE SAVED ON FILE
TRAJEC.xyz IS SAVED ON FILE
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| SIZE OF THE PROGRAM IS 20560/145205440 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Si 5.131551 10.263102 5.131551 3
2 Si 10.263102 5.131551 5.131551 3
3 Si 5.131551 5.131551 0.000000 3
4 Si 10.263102 10.263102 0.000000 3
5 Si 7.697327 2.565775 7.697326 3
6 Si 2.565775 2.565775 2.565776 3
7 Si 2.565775 7.697327 7.697326 3
8 Si 7.697327 7.697327 2.565776 3
9 Si 5.131551 10.263102 15.394653 3
10 Si 10.263102 5.131551 15.394653 3
11 Si 5.131551 5.131551 10.263102 3
12 Si 10.263102 10.263102 10.263102 3
13 Si 7.697327 2.565775 17.960428 3
`````````````````
509 Si 17.960428 12.828878 161.643856 3
510 Si 12.828878 12.828878 156.512306 3
511 Si 12.828878 17.960428 161.643856 3
512 Si 17.960428 17.960428 156.512306 3
****************************************************************
NUMBER OF STATES: 1024
NUMBER OF ELECTRONS: 2048.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
============================================================
| Pseudopotential Report Fri Dec 1 09:27:49 1995 |
------------------------------------------------------------
| Atomic Symbol : SI |
| Atomic Number : 14 |
| Number of core states : 3 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 6.0000 |
| 3 S 2.0000 |
| 3 P 2.0000 |
| Full Potential Total Energy -288.192200 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 3 S 1.9000 -.39831 |
| 3 P 2.1000 -.15353 |
| 3 D 2.1000 -.15353 |
| Number of Mesh Points : 664 |
| Pseudoatom Total Energy -3.745869 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 6003 47991 4 502 2010 64 1
1 6003 47995 5 502 2010 64 1
2 6005 47995 4 502 2010 64 1
3 6005 47995 5 502 2010 64 1
4 6003 47999 4 502 2010 64 1
5 5999 47995 5 502 2010 64 1
6 5998 47972 4 501 2009 64 1
7 5997 47993 5 502 2010 64 1
8 5999 47997 4 502 2010 64 1
9 5995 47987 5 502 2010 64 1
10 5993 48003 4 502 2010 64 1
11 5991 47991 5 502 2010 64 1
12 5993 48002 4 502 2012 64 1
13 5990 47994 5 500 2012 64 1
14 5990 47996 4 500 2012 64 1
15 5990 47998 5 500 2012 64 1
G=0 COMPONENT ON PROCESSOR : 6
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| SIZE OF THE PROGRAM IS 24944/145207792 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 25952/145208736 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: TETRAGONAL
LATTICE CONSTANT(a.u.): 20.52620
CELL DIMENSION: 20.5262 1.0000 8.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 69185.63152
LATTICE VECTOR A1(BOHR): 20.5262 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 20.5262 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 164.2096
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0487 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0487 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0061
REAL SPACE MESH: 72 72 576
WAVEFUNCTION CUTOFF(RYDBERG): 30.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 95954
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 767903
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 27680/145211120 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 34640/145217696 kBYTES ***
GENERATE ATOMIC BASIS SET
Si PSEUDO ATOMIC ORBITALS
L VALUE=S OCCUPATION= 2.00
L VALUE=P OCCUPATION= 2.00
INITIALIZATION TIME: 7.31 SECONDS
*** MDPT| SIZE OF THE PROGRAM IS 38928/145532976 kBYTES ***
RV30| WARNING! NO WAVEFUNCTION VELOCITIES
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| SIZE OF THE PROGRAM IS 147312/145709904 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Si 5.131551 10.263102 5.131551
2 Si 10.263102 5.131551 5.131551
3 Si 5.131551 5.131551 0.000000
4 Si 10.263102 10.263102 0.000000
5 Si 7.697327 2.565775 7.697326
6 Si 2.565775 2.565775 2.565776
7 Si 2.565775 7.697327 7.697326
``````````````````
508 Si 20.526204 20.526204 153.946530
509 Si 17.960428 12.828878 161.643856
510 Si 12.828878 12.828878 156.512306
511 Si 12.828878 17.960428 161.643856
512 Si 17.960428 17.960428 156.512306
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 1533
================================================================
== FORCES INITIALIZATION ==
================================================================
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Si 5.131551 10.263102 5.131551
2 Si 10.263102 5.131551 5.131551
3 Si 5.131551 5.131551 0.000000
4 Si 10.263102 10.263102 0.000000
5 Si 7.697327 2.565775 7.697326
``````````````````````````````
509 Si 17.960428 12.828878 161.643856
510 Si 12.828878 12.828878 156.512306
511 Si 12.828878 17.960428 161.643856
512 Si 17.960428 17.960428 156.512306
****************************************************************
FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
================================================================
== END OF FORCES INITIALIZATION ==
================================================================
CPU TIME FOR INITIALIZATION: 109.48 SECONDS
EIGENVALUES (EV) AND OCCUPATION:
1 -9.9040333 2.000 2 -9.8861740 2.000
3 -9.8861739 2.000 4 -9.8348232 2.000
5 -9.8348232 2.000 6 -9.7495175 2.000
7 -9.7495175 2.000 8 -9.6296618 2.000
9 -9.6296618 2.000 10 -9.4768164 2.000
11 -9.4768164 2.000 12 -9.2898130 2.000
13 -9.2898130 2.000 14 -9.0701764 2.000
15 -9.0701764 2.000 16 -8.8170142 2.000
17 -8.8170142 2.000 18 -8.8169543 2.000
19 -8.8169543 2.000 20 -8.8169543 2.000
``````````````````
991 0.9279783 2.000 992 0.9304946 2.000
993 0.9304946 2.000 994 0.9304946 2.000
995 0.9304946 2.000 996 1.0860267 2.000
997 1.0860267 2.000 998 1.0860267 2.000
999 1.0860267 2.000 *** 1.3950353 2.000
*** 1.3950353 2.000 *** 1.4042618 2.000
*** 1.4042618 2.000 *** 1.4042618 2.000
*** 1.4042618 2.000 *** 1.7191894 2.000
*** 1.7191894 2.000 *** 1.7191894 2.000
*** 1.7191894 2.000 *** 1.8429919 2.000
*** 1.8429920 2.000 *** 2.0056298 2.000
*** 2.0056298 2.000 *** 2.0056298 2.000
*** 2.0056298 2.000 *** 2.1720357 2.000
*** 2.1720357 2.000 *** 2.2195871 2.000
*** 2.2195871 2.000 *** 2.2195872 2.000
*** 2.2195872 2.000 *** 2.2980935 2.000
*** 2.3017434 2.000 *** 2.3017434 2.000
ATOM COORDINATES GRADIENTS (-FORCES)
1 Si 5.1312 10.2641 5.1318 5.203E-04 -1.368E-03 -4.621E-04
2 Si 10.2644 5.1311 5.1312 -1.805E-03 6.032E-04 7.115E-04
3 Si 5.1305 5.1317 0.0004 1.545E-03 -1.126E-04 1.766E-04
4 Si 10.2636 10.2623 0.0004 -1.092E-03 1.859E-03 -3.675E-04
5 Si 7.6977 2.5649 7.6967 -7.767E-04 2.135E-03 1.046E-03
6 Si 2.5659 2.5644 2.5655 3.776E-04 2.123E-03 8.176E-04
7 Si 2.5663 7.6968 7.6962 -6.712E-04 8.459E-04 1.089E-03
8 Si 7.6979 7.6964 2.5662 -1.014E-03 1.299E-03 -6.098E-05
9 Si 5.1310 10.2633 15.3948 8.830E-04 -5.999E-04 -3.861E-04
10 Si 10.2638 5.1301 15.3952 -1.611E-03 2.711E-03 -1.106E-03
11 Si 5.1315 5.1327 10.2628 8.277E-04 -1.447E-03 6.122E-04
12 Si 10.2637 10.2636 10.2636 -9.471E-04 -1.216E-03 -4.777E-04
13 Si 7.6980 2.5653 17.9594 -1.815E-03 1.049E-03 1.546E-03
14 Si 2.5668 2.5661 12.8280 -1.099E-03 9.802E-06 1.939E-03
``````````````````
508 Si 20.5256 20.5250153.9460 7.144E-04 1.975E-03 1.085E-03
509 Si 17.9613 12.8299161.6430 -9.586E-04 -2.209E-03 1.400E-03
510 Si 12.8282 12.8285156.5131 3.544E-04 5.435E-04 -1.142E-03
511 Si 12.8292 17.9608161.6434 -9.442E-04 -3.343E-04 1.269E-03
512 Si 17.9599 17.9605156.5125 8.174E-04 5.330E-04 1.584E-04
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 2048.000000
IN R-SPACE = 2048.000000
(K+E1+L+N+X) TOTAL ENERGY = -2023.07277385 A.U.
(K) KINETIC ENERGY = 772.79314442 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -2255.93405437 A.U.
(S) ESELF = 2723.44596754 A.U.
(R) ESR = 0.78435524 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = 15.24168318 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 56.30681781 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -611.48036488 A.U.
NFI EKINC TEMPP EKS ECLASSIC EHAM DIS
TCPU
1 0.00004 299.8 -2023.07277 -2022.34518 -2022.34514
0.139E-05 121.99
FILE TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
FILE TRAJEC.xyz EXISTS, NEW DATA WILL BE APPENDED
2 0.00046 299.1 -2023.07160 -2022.34554 -2022.34509
0.555E-05 121.70
3 0.00163 298.2 -2023.07061 -2022.34670 -2022.34507
0.125E-04 122.13
4 0.00342 297.3 -2023.07010 -2022.34850 -2022.34508
0.221E-04 122.12
5 0.00526 296.4 -2023.06982 -2022.35036 -2022.34510
0.346E-04 121.75
6 0.00667 295.7 -2023.06952 -2022.35178 -2022.34511
0.497E-04 122.20
7 0.00746 295.2 -2023.06906 -2022.35258 -2022.34512
0.675E-04 121.50
8 0.00756 294.8 -2023.06831 -2022.35268 -2022.34512
0.881E-04 124.14
9 0.00712 294.6 -2023.06724 -2022.35223 -2022.34511
0.111E-03 124.58
10 0.00645 294.4 -2023.06602 -2022.35154 -2022.34510
0.137E-03 124.31
11 0.00583 294.1 -2023.06484 -2022.35093 -2022.34509
0.166E-03 123.75
12 0.00542 293.9 -2023.06378 -2022.35052 -2022.34510
0.198E-03 124.30
13 0.00521 293.5 -2023.06277 -2022.35031 -2022.34511
0.232E-03 124.96
14 0.00513 293.1 -2023.06166 -2022.35024 -2022.34511
0.269E-03 124.70
15 0.00513 292.6 -2023.06034 -2022.35025 -2022.34512
0.308E-03 124.63
16 0.00520 291.9 -2023.05875 -2022.35031 -2022.34511
0.350E-03 124.55
17 0.00536 291.1 -2023.05695 -2022.35046 -2022.34511
0.395E-03 124.52
18 0.00565 290.2 -2023.05505 -2022.35075 -2022.34510
0.443E-03 124.31
19 0.00608 289.2 -2023.05313 -2022.35118 -2022.34510
0.493E-03 123.49
20 0.00657 288.2 -2023.05124 -2022.35167 -2022.34510
0.545E-03 123.59
21 0.00698 287.3 -2023.04933 -2022.35208 -2022.34511
0.601E-03 123.18
22 0.00717 286.3 -2023.04730 -2022.35228 -2022.34511
0.658E-03 124.00
23 0.00707 285.5 -2023.04509 -2022.35218 -2022.34511
0.719E-03 124.21
24 0.00668 284.7 -2023.04269 -2022.35179 -2022.34511
0.782E-03 123.84
25 0.00610 283.8 -2023.04016 -2022.35120 -2022.34510
0.847E-03 123.72
26 0.00548 283.0 -2023.03757 -2022.35058 -2022.34510
0.915E-03 123.66
27 0.00494 282.2 -2023.03496 -2022.35004 -2022.34510
0.986E-03 123.82
28 0.00453 281.3 -2023.03235 -2022.34963 -2022.34510
0.106E-02 123.80
29 0.00426 280.3 -2023.02967 -2022.34936 -2022.34511
0.113E-02 123.81
30 0.00410 279.2 -2023.02687 -2022.34921 -2022.34511
0.121E-02 123.82
31 0.00405 278.0 -2023.02393 -2022.34915 -2022.34511
0.129E-02 123.82
32 0.00410 276.7 -2023.02087 -2022.34921 -2022.34510
0.138E-02 124.07
33 0.00427 275.4 -2023.01773 -2022.34938 -2022.34510
0.146E-02 124.03
34 0.00453 273.9 -2023.01455 -2022.34963 -2022.34510
0.155E-02 125.39
35 0.00481 272.5 -2023.01131 -2022.34991 -2022.34510
0.164E-02 124.26
36 0.00505 271.0 -2023.00799 -2022.35015 -2022.34511
0.173E-02 124.72
37 0.00519 269.6 -2023.00459 -2022.35030 -2022.34510
0.182E-02 124.54
38 0.00522 268.1 -2023.00110 -2022.35033 -2022.34510
0.192E-02 124.12
39 0.00514 266.7 -2022.99753 -2022.35024 -2022.34510
0.202E-02 124.42
40 0.00496 265.3 -2022.99389 -2022.35006 -2022.34510
0.212E-02 124.83
41 0.00472 263.8 -2022.99018 -2022.34982 -2022.34510
0.222E-02 124.67
42 0.00447 262.4 -2022.98641 -2022.34957 -2022.34510
0.233E-02 124.50
43 0.00423 260.9 -2022.98257 -2022.34934 -2022.34510
0.244E-02 124.47
44 0.00406 259.4 -2022.97866 -2022.34916 -2022.34510
0.254E-02 124.53
45 0.00396 257.8 -2022.97470 -2022.34907 -2022.34510
0.266E-02 124.02
46 0.00397 256.1 -2022.97069 -2022.34908 -2022.34510
0.277E-02 124.87
47 0.00408 254.4 -2022.96662 -2022.34918 -2022.34510
0.289E-02 124.73
48 0.00425 252.6 -2022.96249 -2022.34935 -2022.34510
0.300E-02 123.82
49 0.00443 250.8 -2022.95827 -2022.34953 -2022.34510
0.312E-02 123.68
50 0.00459 249.0 -2022.95398 -2022.34970 -2022.34510
0.324E-02 123.49
51 0.00473 247.1 -2022.94964 -2022.34983 -2022.34510
0.337E-02 123.26
52 0.00484 245.3 -2022.94528 -2022.34994 -2022.34510
0.349E-02 123.45
53 0.00489 243.4 -2022.94088 -2022.34999 -2022.34510
0.362E-02 123.62
54 0.00486 241.6 -2022.93643 -2022.34997 -2022.34510
0.375E-02 123.32
55 0.00477 239.8 -2022.93193 -2022.34987 -2022.34510
0.388E-02 124.00
56 0.00463 238.0 -2022.92738 -2022.34973 -2022.34510
0.401E-02 123.36
57 0.00446 236.2 -2022.92276 -2022.34956 -2022.34510
0.414E-02 123.42
58 0.00428 234.3 -2022.91809 -2022.34939 -2022.34510
0.428E-02 123.68
59 0.00414 232.4 -2022.91338 -2022.34924 -2022.34510
0.441E-02 123.39
60 0.00406 230.5 -2022.90865 -2022.34916 -2022.34510
0.455E-02 123.34
61 0.00404 228.6 -2022.90389 -2022.34914 -2022.34510
0.469E-02 124.06
62 0.00407 226.6 -2022.89912 -2022.34917 -2022.34510
0.483E-02 125.17
63 0.00412 224.6 -2022.89431 -2022.34922 -2022.34510
0.498E-02 125.19
64 0.00417 222.6 -2022.88945 -2022.34927 -2022.34510
0.512E-02 124.08
This is what I have got up to now!
Thanks in advance!
Regards!
T.Luo_______________________________________________
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--
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)_______________________________________________
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