[CPMD-list] problem of bomd!
Tengfei Luo
luotengf at msu.edu
Thu Mar 22 04:29:19 CET 2007
Dear All:
I'm doing a BOMD on a system containing metal atoms. I firstly performed a geometry optimization (with CONVERGENCE ORBITAL 1.0D-7)and then start the BOMD.
I got the following warning:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| B2MAX IS VERY HIGH !!
!! UPDRHO| DOUBT ON CONVERGENCE. WE TRY ONCE AGAIN !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
But with this warning, the MD is still running.
Could anyone what's wrong with the running?
Here is the input file:
---------------------------------------------------------------------------
&INFO
8 Al and 8 Si
&END
&CPMD
MOLECULARY DYNAMICS BO
RESTART WAVEFUNCTION COORDINATES KPOINTS RESTART
TRAJECTORY XYZ
TEMPCONTROL IONS
75. 15
FREE ENERGY FUNCTIONAL
TROTTER FACTOR
0.001
BOGOLIUBOV CORRECTION OFF
SUBTRACT COMVEL ROTVEL
500
MAXSTEP
4000
TIMESTEP
5.0
BROYDEN MIXING
0.15 200 0.01 0 8
ALEXANDER MIXING
1.1
ELECTRON TEMPERATURE
50.
STRUCTURE BONDS
RHOOUT
&END
&SYSTEM
STATES
36
SYMMETRY
6
CELL
5.430 1.0 2.0 0.0 0.0 0.0
CUTOFF
35.000
ANGSTROM
TESR
4
KPOINTS MONKHORST-PACK FULL
2 2 1
&END
&ATOMS
*SI_MT_LDA KLEINMAN-BYLANDER
LMAX=D
8
2.020700 4.041400 2.020700
4.041400 2.020700 2.020700
2.020700 2.020700 0.0000000E+00
4.041400 4.041400 0.0000000E+00
3.031050 1.010350 3.031050
1.010350 1.010350 1.010350
1.010350 3.031050 3.031050
3.031050 3.031050 1.010350
*Al_SGS_LDA.psp KLEINMAN-BYLANDER
LMAX=D
8
2.020700 4.041400 6.062100
4.041400 2.020700 6.062100
2.020700 2.020700 4.041400
4.041400 4.041400 4.041400
3.031050 1.010350 7.072450
1.010350 1.010350 5.051750
1.010350 3.031050 7.072450
3.031050 3.031050 5.051750
&END
&BASIS
PSEUDO AO 2
0 1
&END
&DFT
FUNCTIONAL LDA
&END
------------------------------------------------------------------------
and the output file:
------------------------------------------------------------------------
PROGRAM CPMD STARTED AT: Wed Mar 21 22:14:41 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
*** Feb 16 2007 -- 18:04:57 ***
THE INPUT FILE IS: sial16-bo.inp
THIS JOB RUNS ON: green
THE CURRENT DIRECTORY IS:
/mnt/home/luotengf/SiAl
THE TEMPORARY DIRECTORY IS:
/tmp/pbs.145234.hpc.internal
THE PROCESS ID IS: 15867
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
******************************************************************************
* 8 Al and 8 Si *
******************************************************************************
WARNING! DIAGONALIZATION REQUESTED.
WARNING! SWITCHING TO BORN-OPPENHEIMER MD
BORN-OPPENHEIMER MOLECULAR DYNAMICS
FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION
A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD KPOINTS
RESTART WITH OLD ION POSITIONS
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 4000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 4001 SELF-CONSISTENT STEPS
STORE ELECTRONIC DENSITY IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
STORE ELECTRON DENSITY AT THE END OF THE RUN
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
ALEXANDER MIXING PARAMETER: 1.10
TRAJECTORIES ARE SAVED ON FILE
TRAJEC.xyz IS SAVED ON FILE
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS WITH RESCALING OF VELOCITIES
TEMPERATURE(KELVIN): 7.500000E+01
TOLERANCE: 1.500000E+01
SUBTRACT CENTER OF MASS VELOCITY EVERY 500 STEPS
SUBTRACT ROTATION AROUND CENTER OF MASS EVERY 500 STEPS
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. FRIESNER ITERATIONS 1
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-18
MAX. BETA^2 CHOICE NUMBER: 10
BELOW DRHOMAX= 1.0000E-01 MAX. BETA^2= 1.0000E-08
BELOW DRHOMAX= 7.0000E-02 MAX. BETA^2= 1.0000E-10
BELOW DRHOMAX= 5.0000E-02 MAX. BETA^2= 1.0000E-11
BELOW DRHOMAX= 2.0000E-02 MAX. BETA^2= 1.0000E-12
BELOW DRHOMAX= 1.0000E-02 MAX. BETA^2= 1.0000E-13
BELOW DRHOMAX= 7.0000E-03 MAX. BETA^2= 1.0000E-14
BELOW DRHOMAX= 4.0000E-03 MAX. BETA^2= 1.0000E-15
BELOW DRHOMAX= 2.0000E-03 MAX. BETA^2= 1.0000E-16
BELOW DRHOMAX= 1.2000E-03 MAX. BETA^2= 1.0000E-17
ANDERSON MIXING PARAMETER: 2.0000E-01
G-SPACE ANDERSON MIXING
BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
BROYDEN CUTOFF [ECUTBROY] 2.0000E+02
BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
BROYDEN MIXING W02 1.0000E-02
ALEXANDER MIXING: 1.1000
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 17280/72701888 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Si 3.818569 7.637139 3.818569 3
2 Si 7.637139 3.818569 3.818569 3
3 Si 3.818569 3.818569 0.000000 3
4 Si 7.637139 7.637139 0.000000 3
5 Si 5.727854 1.909285 5.727854 3
6 Si 1.909285 1.909285 1.909285 3
7 Si 1.909285 5.727854 5.727854 3
8 Si 5.727854 5.727854 1.909285 3
9 Al 3.818569 7.637139 11.455708 3
10 Al 7.637139 3.818569 11.455708 3
11 Al 3.818569 3.818569 7.637139 3
12 Al 7.637139 7.637139 7.637139 3
13 Al 5.727854 1.909285 13.364993 3
14 Al 1.909285 1.909285 9.546423 3
15 Al 1.909285 5.727854 13.364993 3
16 Al 5.727854 5.727854 9.546423 3
****************************************************************
NUMBER OF STATES: 36
NUMBER OF ELECTRONS: 56.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 50.00000
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 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 36
============================================================
| 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 |
============================================================
************************************************************
| ALUMINIUM SGS PSEUDOPOTENTIAL |
************************************************************
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
* P NONLOCAL *
* D LOCAL *
* Al 26.9815 1.2000 NO KLEINMAN S NONLOCAL *
* P NONLOCAL *
* D LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 595 3779 5 86 294 4 1
1 595 3787 5 86 294 5 1
2 595 3785 5 86 294 4 1
3 593 3781 5 86 294 5 1
4 593 3780 5 86 296 4 1
5 587 3788 5 86 296 5 1
6 589 3761 5 85 295 4 1
7 592 3774 5 84 296 5 1
G=0 COMPONENT ON PROCESSOR : 6
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| SIZE OF THE PROGRAM IS 19904/72702048 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 20016/72702048 kBYTES ***
*** RKPNT| SIZE OF THE PROGRAM IS 20176/72702208 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: TETRAGONAL
LATTICE CONSTANT(a.u.): 10.26121
CELL DIMENSION: 10.2612 1.0000 2.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 2160.85682
LATTICE VECTOR A1(BOHR): 10.2612 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 10.2612 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.5224
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0975 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0975 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0487
REAL SPACE MESH: 40 40 80
WAVEFUNCTION CUTOFF(RYDBERG): 35.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 140.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 9477
NUMBER OF PLANE WAVES AT GAMMA POINT 7595
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 30235
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 3779
TROTTER FACTOR : 1.00000E-03
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 2
NKP KX KY KZ WEIGHT NGW
1 0.25000 0.25000 0.00000 0.50000 7542
2 0.25000 -0.25000 0.00000 0.50000 7542
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 21952/72704656 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 22064/72704656 kBYTES ***
GENERATE ATOMIC BASIS SET
Si PSEUDO ATOMIC ORBITALS
L VALUE=S OCCUPATION= 2.00
L VALUE=P OCCUPATION= 2.00
Al SLATER ORBITALS
3S ALPHA= 1.3724 OCCUPATION= 2.00
3P ALPHA= 1.3552 OCCUPATION= 1.00
INITIALIZATION TIME: 2.12 SECONDS
*** MDPT| SIZE OF THE PROGRAM IS 26784/72712272 kBYTES ***
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| SIZE OF THE PROGRAM IS 29504/72714592 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Si 3.415564 8.566920 3.376749
2 Si 8.392283 3.401785 3.468595
3 Si 3.245077 3.381343 -1.811013
4 Si 8.400669 8.536464 -1.952200
5 Si 6.204605 0.440944 6.345807
6 Si 0.700900 0.810797 0.712491
7 Si 0.851332 6.033032 6.054099
8 Si 5.841639 5.956063 0.646936
9 Al 4.507927 9.402554 11.055933
10 Al 8.506232 3.279914 11.227188
11 Al 5.646874 5.345279 7.504802
12 Al 9.383210 8.454197 9.646651
13 Al 6.298090 1.530140 15.557836
14 Al 1.831529 1.788937 7.684544
15 Al -0.073564 5.150812 15.713382
16 Al 3.309855 4.362064 12.001578
****************************************************************
*** CALC_ALM| SIZE OF THE PROGRAM IS 30576/72716016 kBYTES ***
DEGREES OF FREEDOM FOR SYSTEM: 45
================================================================
== FORCES INITIALIZATION ==
================================================================
EWALD| SUM IN REAL SPACE OVER 9* 9* 9 CELLS
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 36 2.576E-10 1.055E-11 1.00 0.01
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 36 2.657E-10 3.757E-12 1.00 0.01
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 56.000000
IN R-SPACE = 56.000000
(F+E2+X-V) TOTAL ENERGY = -48.41802037 A.U.
(F) ELECTRONIC FREE ENERGY = 3.14987613 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -56.34024894 A.U.
(S) ESELF = 66.49038007 A.U.
(R) ESR = 0.00924796 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -15.72430155 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -20.49665399 A.U.
==------------------------------------------------------------==
== NFI= 1 ETOT= -48.418020 TCPU= 0.41 ==
== DRHOMAX= 1.228E-02 DETOT= 0.000E+00 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 3 1.978E-11 6.875E-13 6.00 0.35
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 3 1.437E-11 6.864E-13 5.97 0.36
==------------------------------------------------------------==
== NFI= 2 ETOT= -48.393783 TCPU= 1.10 ==
== DRHOMAX= 9.820E-03 DETOT= 2.424E-02 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 4.524E-12 1.749E-13 6.00 0.35
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 1 3.105E-12 5.020E-14 5.97 0.35
==------------------------------------------------------------==
== NFI= 3 ETOT= -48.392219 TCPU= 1.10 ==
== DRHOMAX= 8.463E-03 DETOT= 1.564E-03 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.070E-11 2.355E-13 6.00 0.35
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 7.873E-12 1.145E-13 6.00 0.34
==------------------------------------------------------------==
== NFI= 4 ETOT= -48.390973 TCPU= 1.09 ==
== DRHOMAX= 4.457E-03 DETOT= 1.246E-03 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 3.609E-12 3.270E-14 6.00 0.35
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.798E-12 2.251E-14 6.00 0.34
==------------------------------------------------------------==
== NFI= 5 ETOT= -48.390912 TCPU= 1.09 ==
== DRHOMAX= 3.848E-03 DETOT= 6.096E-05 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.084E-12 5.885E-14 6.00 0.35
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.657E-12 2.805E-14 6.00 0.35
==------------------------------------------------------------==
== NFI= 6 ETOT= -48.390824 TCPU= 1.09 ==
== DRHOMAX= 2.251E-03 DETOT= 8.785E-05 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.236E-12 2.291E-15 6.00 0.34
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 9.344E-13 1.695E-15 6.00 0.34
==------------------------------------------------------------==
== NFI= 7 ETOT= -48.390824 TCPU= 1.08 ==
== DRHOMAX= 2.007E-03 DETOT= 4.473E-07 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.316E-12 3.991E-15 6.00 0.35
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.287E-12 2.099E-15 6.00 0.35
==------------------------------------------------------------==
== NFI= 8 ETOT= -48.390815 TCPU= 1.08 ==
== DRHOMAX= 1.435E-03 DETOT= 8.673E-06 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 8.082E-13 1.337E-15 6.00 0.35
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 5.528E-13 3.800E-16 6.00 0.35
==------------------------------------------------------------==
== NFI= 9 ETOT= -48.390813 TCPU= 1.08 ==
== DRHOMAX= 1.070E-03 DETOT= 2.072E-06 THL= 0.000E+00 ==
==------------------------------------------------------------==
<<1:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.699E-12 4.040E-16 6.00 0.34
<<2:2<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.07
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 9.581E-13 1.604E-16 6.00 0.35
==------------------------------------------------------------==
== NFI= 10 ETOT= -48.390813 TCPU= 1.09 ==
== DRHOMAX= 9.236E-04 DETOT= 9.678E-08 THL= 0.000E+00 ==
==------------------------------------------------------------==
FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
================================================================
== END OF FORCES INITIALIZATION ==
================================================================
CPU TIME FOR INITIALIZATION: 10.55 SECONDS
================================================================
= MOLECULAR DYNAMICS SIMULATION =
================================================================
INFR DRHOMAX ETOT DETOT HPSI TCPU
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! UPDRHO| B2MAX IS VERY HIGH !!
!! UPDRHO| DOUBT ON CONVERGENCE. WE TRY ONCE AGAIN !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
1 9.952E-04 -48.390810 0.000E+00 1.00 0.41
2 1.283E-03 -48.390812 -2.461E-06 6.00 1.09
3 1.274E-03 -48.390813 -5.012E-07 6.00 1.09
4 1.388E-03 -48.390813 -5.083E-07 6.00 1.07
5 1.245E-03 -48.390812 8.513E-07 6.00 1.09
6 1.179E-03 -48.390812 9.823E-07 6.00 1.09
````````````````````````````````````
------------------------------------------------------------------------
I appreciate any suggestion!!
Sincerely,
T. Luo
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