[CPMD-list] problem with USPP for Fe
Ivaylo Ivanov
iivanov at cmm.chem.upenn.edu
Wed Oct 2 02:44:12 CEST 2002
Hello all,
I'm having problems using some of the ultrasoft pseudopotentials from
the PP library (for instance 026-Fe-gpbe-sp-bm.uspp).I noticed that
there have been some related messages posted to the mailing list.I tried
also the O and H pseudopotentials which seemed to work fine.As soon as I
switch to LSD and try iron I get very strange behavior in the
wavefunction optimization. Initially it looks OK but then there is a
sudden jump in the gradient and the energy increases too.I have attached
the input and output files from the run in case anyone is curious enough
to look.I would like to know if anyone has managed to get that
particular PP working and how.It wasn't clear from the previous
message(shown below) if the working PP is the same as the one in the
library (the numbers definitely look the same).Thanks very much in
advance.
--Ivaylo Ivanov
======================================================================
Hi
this is the PP report printed in CPMD for an iron USPP
that works on my computer. Any noticable differences to
your USPP's?
------------------------------------------------------------
| iron PBE - GGA exchange-corr |
| z = 26.00 zv = 16.00 exfact = 5.00000 |
| etot =-252.61135 |
| index orbital occupation energy |
| 1 300 2.00 -7.01 |
| 2 310 6.00 -4.52 |
| 3 320 6.50 -.69 |
| 4 400 1.00 -.59 |
| 5 410 .00 -.28 |
| keyps = 3 ifpcor = 0 |
| rinner = 1.50 for L= 1 |
| rinner = 1.50 for L= 2 |
| rinner = 1.50 for L= 3 |
| rinner = 1.50 for L= 4 |
| rinner = 1.50 for L= 5 |
| new generation scheme: |
| nbeta = 6 kkbeta = 599 rcloc = 2.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -7.01 2.00 2 |
| 2 0 -.59 2.00 2 |
| 3 1 -4.52 2.00 2 |
| 4 1 -.28 2.00 2 |
| 5 2 -.69 2.00 2 |
| 6 2 .60 2.00 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 3 eloc = .000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used koelling-harmon equation |
| ************logarithmic mesh************ |
============================================================
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 1 635 4491
Physical Chemistry Institute FAX : ++41 1 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
--
Ivaylo Ivanov
Center for Molecular Modeling | University of Pennsylvania
231 S.34 Street, | Philadelphia,PA 19104-6323
tel: (215) 573 8697 | fax: (215) 573 6233
e-mail: iivanov at cmm.chem.upenn.edu
-------------- next part --------------
&CPMD
OPTIMIZE GEOMETRY
PCG MINIMIZE
HESSIAN UNIT
LSD
STRUCTURE BONDS ANGLES
MAXSTEP
600
&END
&DFT
FUNCTIONAL PBE
GC-CUTOFF
1.0D-7
&END
&SYSTEM
SYMMETRY
0
CELL
12.0 1.0 1.0 0. 0. 0.
CUTOFF
30.
CHARGE
0.
MULTIPLICITY
5
&END
&ATOMS
*008-O-gpbe--bm.uspp NEWF BINARY
0 0 0
1
0.0 0.0 3.40
*026-Fe-gpbe-sp-bm.uspp NEWF BINARY
0 0 0
1
0.0 0.0 0.0
&END
-------------- next part --------------
PROGRAM CPMD STARTED AT: Tue Oct 1 20:14:38 2002
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.5.3
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
*** Oct 1 2002 -- 18:34:11 ***
THE INPUT FILE IS: /scratch2/6/ivanov/Mn/mn.in
THIS JOB RUNS ON: iam735
THE CURRENT DIRECTORY IS:
/scratch2/6/ivanov/Mn
THE TEMPORARY DIRECTORY IS:
/scratch2/6/ivanov/Mn
THE PROCESS ID IS: 16833328
OPTIMIZATION OF IONIC POSITIONS
LOCAL SPIN DENSITY APPROXIMATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 6000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 6001 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 900.0000
TIME STEP: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG
THRESHOLD FOR THE HESSIAN IS 0.5000
PERFORM QUADRATIC LINE SEARCH
FULL ELECTRONIC GRADIENT IS USED
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04
GEOMETRY OPTIMIZATION BY GDIIS/BFGS
SIZE OF GDIIS MATRIX: 5
INITIAL HESSIAN IS UNIT MATRIX
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 501
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-07
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 306618 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 O 6.000000 6.000000 8.642858 3
2 Fe 6.000000 6.000000 5.242858 3
****************************************************************
NUMBER OF STATES: 22
NUMBER OF ELECTRONS: 22.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
SPIN MULTIPLICITY: QUINTET
NUMBER OF ALPHA STATES: 9
NUMBER OF BETA STATES: 13
ALPHA OCCUPATION
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
BETA OCCUPATION
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
============================================================
| pseudopotential report: version 7.3.4 date 10- 1-2002 |
------------------------------------------------------------
| oxygen PBE - GGA exchange-corr |
| z = 8.00 zv = 6.00 exfact = 5.00000 |
| etot = -31.58339 |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -0.66 |
| keyps = 3 ifpcor = 0 |
| rinner = 0.80 for L= 1 |
| rinner = 0.80 for L= 2 |
| rinner = 0.80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.76 1.10 2 |
| 2 0 -0.20 1.10 2 |
| 3 1 -0.80 1.10 2 |
| 4 1 0.20 1.10 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = 0.000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
============================================================
| pseudopotential report: version 7.3.4 date 10- 1-2002 |
------------------------------------------------------------
| iron PBE - GGA exchange-corr |
| z = 26.00 zv = 16.00 exfact = 5.00000 |
| etot =-252.41280 |
| index orbital occupation energy |
| 1 300 2.00 -7.01 |
| 2 310 6.00 -4.52 |
| 3 320 6.50 -0.69 |
| 4 400 1.00 -0.59 |
| 5 410 0.00 -0.28 |
| keyps = 3 ifpcor = 0 |
| rinner = 1.50 for L= 1 |
| rinner = 1.50 for L= 2 |
| rinner = 1.50 for L= 3 |
| rinner = 1.50 for L= 4 |
| rinner = 1.50 for L= 5 |
| new generation scheme: |
| nbeta = 6 kkbeta = 599 rcloc = 2.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -7.01 2.00 2 |
| 2 0 -0.59 2.00 2 |
| 3 1 -4.52 2.00 2 |
| 4 1 -0.28 2.00 2 |
| 5 2 -0.69 2.00 2 |
| 6 2 0.60 2.00 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 3 eloc = 0.000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used koelling-harmon equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* O 15.9994 1.2000 NO VANDERBILT *
* Fe 55.8470 1.2000 NO VANDERBILT *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 597 4815 12 86 342 5 24
1 602 4801 12 88 342 6 24
2 604 4797 12 88 342 5 24
3 598 4788 12 87 343 6 24
G=0 COMPONENT ON PROCESSOR : 3
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 310894 kBYTES ***
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 311083 kBYTES ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : HOCKNEY
COULOMB SMOOTHING RADIUS : 0.857
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 12.00000
CELL DIMENSION: 12.0000 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 1728.00000
LATTICE VECTOR A1(BOHR): 12.0000 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 12.0000 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 12.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0833 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0833 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0833
REAL SPACE MESH: 48 48 48
WAVEFUNCTION CUTOFF(RYDBERG): 30.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 2401
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 19201
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 314236 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 314236 kBYTES ***
*** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 316194 kBYTES ***
GENERATE ATOMIC BASIS SET
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
Fe SLATER ORBITALS
3S ALPHA= 4.9167 OCCUPATION= 2.00
3P ALPHA= 4.9167 OCCUPATION= 6.00
3D ALPHA= 4.7500 OCCUPATION= 6.00
4S ALPHA= 1.0135 OCCUPATION= 2.00
INITIALIZATION TIME: 7.71 SECONDS
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 316194 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 322011 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 322011 kBYTES ***
ATRHO| CHARGE(R-SPACE): 22.000000 (G-SPACE): 22.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 6.000000 6.000000 8.642858
2 Fe 6.000000 6.000000 5.242858
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 3
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 6.000000 6.000000 8.642858
2 Fe 6.000000 6.000000 5.242858
****************************************************************
CPU TIME FOR INITIALIZATION 0.41 SECONDS
================================================================
= GEOMETRY OPTIMIZATION =
================================================================
NFI GEMAX CNORM ETOT DETOT TCPU
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
LINE SEARCH : LAMBDA=.125 ENERGY = -132.77006
1 1.438E-01 3.434E-02 -132.689350 -1.327E+02 1.79
LINE SEARCH : LAMBDA=.188 ENERGY = -136.47994
2 1.432E-01 3.422E-02 -132.770065 -8.071E-02 1.51
LINE SEARCH : LAMBDA=.281 ENERGY = -139.84881
3 1.057E-01 2.701E-02 -136.477102 -3.707E+00 1.50
LINE SEARCH : LAMBDA=.422 ENERGY = -141.02530
4 6.866E-02 1.426E-02 -139.886933 -3.410E+00 1.50
LINE SEARCH : LAMBDA=.580 ENERGY = -141.65764
5 6.940E-02 9.357E-03 -141.032829 -1.146E+00 1.51
LINE SEARCH : LAMBDA=.206 ENERGY = -141.86565
6 5.716E-02 7.713E-03 -141.659398 -6.266E-01 1.51
LINE SEARCH : LAMBDA=.186 ENERGY = -141.99379
7 4.715E-02 7.213E-03 -141.865929 -2.065E-01 1.52
LINE SEARCH : LAMBDA=.368 ENERGY = -142.11109
8 3.489E-02 6.710E-03 -141.995212 -1.293E-01 1.54
LINE SEARCH : LAMBDA=.238 ENERGY = -111.05319
9 2.481E+00 4.358E-01 -142.110466 -1.153E-01 1.52
LINE SEARCH : LAMBDA=.548 ENERGY = -118.81753
10 6.327E-01 8.356E-02 -114.462778 2.765E+01 1.51
LINE SEARCH : LAMBDA=.818 ENERGY = -122.73105
11 5.010E-01 6.841E-02 -118.382169 -3.919E+00 1.51
LINE SEARCH : LAMBDA=1.23 ENERGY = -126.14988
12 3.510E-01 5.154E-02 -122.288256 -3.906E+00 1.51
LINE SEARCH : LAMBDA=1.84 ENERGY = -129.11315
13 1.984E-01 3.572E-02 -125.754387 -3.466E+00 1.50
LINE SEARCH : LAMBDA=2.79 ENERGY = -132.05253
14 1.459E-01 2.509E-02 -128.771567 -3.017E+00 1.51
LINE SEARCH : LAMBDA=4.20 ENERGY = -135.15705
15 1.198E-01 2.118E-02 -131.731493 -2.960E+00 1.61
LINE SEARCH : LAMBDA=6.26 ENERGY = -137.59082
16 2.026E-01 1.645E-02 -134.828317 -3.097E+00 1.51
LINE SEARCH : LAMBDA=9.12 ENERGY = -137.47414
17 8.360E+04 1.331E+04 -137.318525 -2.490E+00 1.51
LINE SEARCH : LAMBDA=13.7 ENERGY = -137.45685
18 1.452E+05 1.579E+04 -137.456846 -1.383E-01 1.51
LINE SEARCH : LAMBDA=20.5 ENERGY = -137.45685
19 1.452E+05 1.578E+04 -137.456846 -5.688E-08 1.50
LINE SEARCH : LAMBDA=30.8 ENERGY = -137.45685
20 1.452E+05 1.578E+04 -137.456846 -5.654E-08 1.61
LINE SEARCH : LAMBDA=46.2 ENERGY = -137.45685
21 1.452E+05 1.578E+04 -137.456846 -5.828E-08 1.51
LINE SEARCH : LAMBDA=69.3 ENERGY = -137.45685
22 1.452E+05 1.578E+04 -137.456846 -5.705E-08 1.51
LINE SEARCH : LAMBDA=104. ENERGY = -137.45685
23 1.452E+05 1.578E+04 -137.456846 -5.727E-08 1.50
LINE SEARCH : LAMBDA=156. ENERGY = -137.45685
24 1.451E+05 1.578E+04 -137.456847 -5.752E-08 1.51
LINE SEARCH : LAMBDA=234. ENERGY = -137.45685
25 1.451E+05 1.578E+04 -137.456847 -5.731E-08 1.50
LINE SEARCH : LAMBDA=351. ENERGY = -137.45685
26 1.451E+05 1.578E+04 -137.456847 -5.609E-08 1.51
LINE SEARCH : LAMBDA=526. ENERGY = -137.45685
27 1.451E+05 1.578E+04 -137.456847 -5.831E-08 1.51
LINE SEARCH : LAMBDA=789. ENERGY = -137.45685
28 1.451E+05 1.578E+04 -137.456847 -5.634E-08 1.50
LINE SEARCH : LAMBDA=.118E+04 ENERGY = -137.45685
29 1.451E+05 1.577E+04 -137.456847 -5.737E-08 1.51
LINE SEARCH : LAMBDA=.178E+04 ENERGY = -137.45685
30 1.451E+05 1.577E+04 -137.456847 -5.814E-08 1.51
LINE SEARCH : LAMBDA=.266E+04 ENERGY = -137.45685
31 1.451E+05 1.577E+04 -137.456847 -5.711E-08 1.51
LINE SEARCH : LAMBDA=.399E+04 ENERGY = -137.45685
32 1.451E+05 1.577E+04 -137.456847 -5.820E-08 1.51
LINE SEARCH : LAMBDA=.599E+04 ENERGY = -137.45685
33 1.451E+05 1.577E+04 -137.456847 -5.689E-08 1.51
LINE SEARCH : LAMBDA=.899E+04 ENERGY = -137.45685
34 1.451E+05 1.577E+04 -137.456847 -5.735E-08 1.51
LINE SEARCH : LAMBDA=.135E+05 ENERGY = -137.45685
35 1.450E+05 1.577E+04 -137.456847 -5.765E-08 1.51
LINE SEARCH : LAMBDA=.202E+05 ENERGY = -137.45685
36 1.450E+05 1.577E+04 -137.456847 -5.775E-08 1.50
LINE SEARCH : LAMBDA=.303E+05 ENERGY = -137.45685
37 1.450E+05 1.577E+04 -137.456847 -5.603E-08 1.51
LINE SEARCH : LAMBDA=.455E+05 ENERGY = -137.45685
38 1.450E+05 1.577E+04 -137.456847 -5.863E-08 1.50
LINE SEARCH : LAMBDA=.683E+05 ENERGY = -137.45685
39 1.450E+05 1.576E+04 -137.456847 -5.675E-08 1.50
LINE SEARCH : LAMBDA=.102E+06 ENERGY = -137.45685
40 1.450E+05 1.576E+04 -137.456847 -5.742E-08 1.54
LINE SEARCH : LAMBDA=.154E+06 ENERGY = -137.45685
41 1.450E+05 1.576E+04 -137.456847 -5.708E-08 1.51
LINE SEARCH : LAMBDA=.230E+06 ENERGY = -137.45685
42 1.450E+05 1.576E+04 -137.456848 -5.704E-08 1.50
LINE SEARCH : LAMBDA=.346E+06 ENERGY = -137.45685
43 1.450E+05 1.576E+04 -137.456848 -5.688E-08 1.53
LINE SEARCH : LAMBDA=.518E+06 ENERGY = -137.45685
44 1.450E+05 1.576E+04 -137.456848 -5.792E-08 1.50
LINE SEARCH : LAMBDA=.777E+06 ENERGY = -137.45685
45 1.450E+05 1.576E+04 -137.456848 -5.705E-08 1.50
LINE SEARCH : LAMBDA=.117E+07 ENERGY = -137.45685
46 1.450E+05 1.576E+04 -137.456848 -5.728E-08 1.50
LINE SEARCH : LAMBDA=.175E+07 ENERGY = -137.45685
47 1.449E+05 1.576E+04 -137.456848 -5.707E-08 1.51
LINE SEARCH : LAMBDA=.262E+07 ENERGY = -137.45685
48 1.449E+05 1.575E+04 -137.456848 -5.681E-08 1.51
LINE SEARCH : LAMBDA=.394E+07 ENERGY = -137.45685
49 1.449E+05 1.575E+04 -137.456848 -5.711E-08 1.51
LINE SEARCH : LAMBDA=.590E+07 ENERGY = -137.45685
50 1.449E+05 1.575E+04 -137.456848 -5.801E-08 1.51
LINE SEARCH : LAMBDA=.886E+07 ENERGY = -137.45685
51 1.449E+05 1.575E+04 -137.456848 -5.738E-08 1.50
LINE SEARCH : LAMBDA=.133E+08 ENERGY = -137.45685
52 1.449E+05 1.575E+04 -137.456848 -5.710E-08 1.52
LINE SEARCH : LAMBDA=.199E+08 ENERGY = -137.45685
53 1.449E+05 1.575E+04 -137.456848 -5.775E-08 1.62
LINE SEARCH : LAMBDA=.299E+08 ENERGY = -137.45685
54 1.449E+05 1.575E+04 -137.456848 -5.706E-08 1.51
LINE SEARCH : LAMBDA=.448E+08 ENERGY = -137.45685
55 1.449E+05 1.575E+04 -137.456848 -5.764E-08 1.50
LINE SEARCH : LAMBDA=.672E+08 ENERGY = -137.45685
56 1.449E+05 1.575E+04 -137.456848 -5.758E-08 1.51
LINE SEARCH : LAMBDA=.101E+09 ENERGY = -137.45685
57 1.449E+05 1.575E+04 -137.456848 -5.613E-08 1.50
LINE SEARCH : LAMBDA=.151E+09 ENERGY = -137.45685
58 1.448E+05 1.574E+04 -137.456848 -5.832E-08 1.50
LINE SEARCH : LAMBDA=.227E+09 ENERGY = -137.45685
59 1.448E+05 1.574E+04 -137.456849 -5.743E-08 1.50
LINE SEARCH : LAMBDA=.340E+09 ENERGY = -137.45685
60 1.448E+05 1.574E+04 -137.456849 -5.833E-08 1.54
LINE SEARCH : LAMBDA=.511E+09 ENERGY = -137.45685
61 1.448E+05 1.574E+04 -137.456849 -5.618E-08 1.52
LINE SEARCH : LAMBDA=.766E+09 ENERGY = -137.45685
62 1.448E+05 1.574E+04 -137.456849 -5.748E-08 1.51
LINE SEARCH : LAMBDA=.115E+10 ENERGY = -137.45685
63 1.448E+05 1.574E+04 -137.456849 -5.695E-08 1.50
LINE SEARCH : LAMBDA=.172E+10 ENERGY = -137.45685
64 1.448E+05 1.574E+04 -137.456849 -5.734E-08 1.51
LINE SEARCH : LAMBDA=.259E+10 ENERGY = -137.45685
65 1.448E+05 1.574E+04 -137.456849 -5.739E-08 1.51
LINE SEARCH : LAMBDA=.388E+10 ENERGY = -137.45685
66 1.448E+05 1.574E+04 -137.456849 -5.713E-08 1.51
LINE SEARCH : LAMBDA=.582E+10 ENERGY = -137.45685
67 1.448E+05 1.574E+04 -137.456849 -5.714E-08 1.52
LINE SEARCH : LAMBDA=.873E+10 ENERGY = -137.45685
68 1.448E+05 1.573E+04 -137.456849 -5.731E-08 1.51
LINE SEARCH : LAMBDA=.131E+11 ENERGY = -137.45685
69 1.447E+05 1.573E+04 -137.456849 -5.756E-08 1.51
LINE SEARCH : LAMBDA=.196E+11 ENERGY = -137.45685
70 1.447E+05 1.573E+04 -137.456849 -5.665E-08 1.51
LINE SEARCH : LAMBDA=.294E+11 ENERGY = -137.45685
71 1.447E+05 1.573E+04 -137.456849 -5.850E-08 1.51
LINE SEARCH : LAMBDA=.442E+11 ENERGY = -137.45685
72 1.447E+05 1.573E+04 -137.456849 -5.627E-08 1.52
LINE SEARCH : LAMBDA=.663E+11 ENERGY = -137.45685
73 1.447E+05 1.573E+04 -137.456849 -5.711E-08 1.50
LINE SEARCH : LAMBDA=.994E+11 ENERGY = -137.45685
74 1.447E+05 1.573E+04 -137.456849 -5.754E-08 1.51
LINE SEARCH : LAMBDA=.149E+12 ENERGY = -137.45685
75 1.447E+05 1.573E+04 -137.456849 -5.689E-08 1.53
LINE SEARCH : LAMBDA=.224E+12 ENERGY = -137.45685
76 1.447E+05 1.573E+04 -137.456849 -5.716E-08 1.51
LINE SEARCH : LAMBDA=.335E+12 ENERGY = -137.45685
77 1.447E+05 1.573E+04 -137.456850 -5.766E-08 1.51
LINE SEARCH : LAMBDA=.503E+12 ENERGY = -137.45685
78 1.447E+05 1.572E+04 -137.456850 -5.725E-08 1.51
LINE SEARCH : LAMBDA=.755E+12 ENERGY = -137.45685
79 1.447E+05 1.572E+04 -137.456850 -5.689E-08 1.51
LINE SEARCH : LAMBDA=.113E+13 ENERGY = -137.45685
80 1.447E+05 1.572E+04 -137.456850 -5.812E-08 1.53
LINE SEARCH : LAMBDA=.170E+13 ENERGY = -137.45685
81 1.446E+05 1.572E+04 -137.456850 -5.662E-08 1.51
LINE SEARCH : LAMBDA=.255E+13 ENERGY = -137.45685
82 1.446E+05 1.572E+04 -137.456850 -5.858E-08 1.51
LINE SEARCH : LAMBDA=.382E+13 ENERGY = -137.45685
83 1.446E+05 1.572E+04 -137.456850 -5.673E-08 1.51
LINE SEARCH : LAMBDA=.573E+13 ENERGY = -137.45685
84 1.446E+05 1.572E+04 -137.456850 -5.659E-08 1.51
LINE SEARCH : LAMBDA=.860E+13 ENERGY = -137.45685
85 1.446E+05 1.572E+04 -137.456850 -5.821E-08 1.51
LINE SEARCH : LAMBDA=.129E+14 ENERGY = -137.45685
86 1.446E+05 1.572E+04 -137.456850 -5.685E-08 1.51
LINE SEARCH : LAMBDA=.193E+14 ENERGY = -137.45685
87 1.446E+05 1.572E+04 -137.456850 -5.693E-08 1.51
LINE SEARCH : LAMBDA=.290E+14 ENERGY = -137.45685
88 1.446E+05 1.571E+04 -137.456850 -5.801E-08 1.51
LINE SEARCH : LAMBDA=.435E+14 ENERGY = -137.45685
89 1.446E+05 1.571E+04 -137.456850 -5.687E-08 1.51
LINE SEARCH : LAMBDA=.653E+14 ENERGY = -137.45685
90 1.446E+05 1.571E+04 -137.456850 -5.574E-08 1.51
LINE SEARCH : LAMBDA=.979E+14 ENERGY = -137.45685
91 1.446E+05 1.571E+04 -137.456850 -5.849E-08 1.62
LINE SEARCH : LAMBDA=.147E+15 ENERGY = -137.45685
92 1.445E+05 1.571E+04 -137.456850 -5.712E-08 1.50
LINE SEARCH : LAMBDA=.220E+15 ENERGY = -137.45685
93 1.445E+05 1.571E+04 -137.456850 -5.762E-08 1.50
LINE SEARCH : LAMBDA=.330E+15 ENERGY = -137.45685
94 1.445E+05 1.571E+04 -137.456851 -5.706E-08 1.52
LINE SEARCH : LAMBDA=.496E+15 ENERGY = -137.45685
95 1.445E+05 1.571E+04 -137.456851 -5.755E-08 1.51
LINE SEARCH : LAMBDA=.744E+15 ENERGY = -137.45685
96 1.445E+05 1.571E+04 -137.456851 -5.776E-08 1.51
LINE SEARCH : LAMBDA=.112E+16 ENERGY = -137.45685
97 1.445E+05 1.570E+04 -137.456851 -5.702E-08 1.51
LINE SEARCH : LAMBDA=.167E+16 ENERGY = -137.45685
98 1.445E+05 1.570E+04 -137.456851 -5.710E-08 1.50
LINE SEARCH : LAMBDA=.251E+16 ENERGY = -137.45685
99 1.445E+05 1.570E+04 -137.456851 -5.655E-08 1.51
LINE SEARCH : LAMBDA=.376E+16 ENERGY = -137.45685
100 1.445E+05 1.570E+04 -137.456851 -5.748E-08 1.50
LINE SEARCH : LAMBDA=.565E+16 ENERGY = -137.45685
101 1.445E+05 1.570E+04 -137.456851 -5.660E-08 1.51
LINE SEARCH : LAMBDA=.847E+16 ENERGY = -137.45685
102 1.445E+05 1.570E+04 -137.456851 -5.732E-08 1.51
LINE SEARCH : LAMBDA=.127E+17 ENERGY = -137.45685
103 1.445E+05 1.570E+04 -137.456851 -5.703E-08 1.52
LINE SEARCH : LAMBDA=.191E+17 ENERGY = -137.45685
104 1.444E+05 1.570E+04 -137.456851 -5.823E-08 1.51
LINE SEARCH : LAMBDA=.286E+17 ENERGY = -137.45685
105 1.444E+05 1.570E+04 -137.456851 -5.627E-08 1.50
LINE SEARCH : LAMBDA=.429E+17 ENERGY = -137.45685
106 1.444E+05 1.570E+04 -137.456851 -5.766E-08 1.50
LINE SEARCH : LAMBDA=.643E+17 ENERGY = -137.45685
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