[CPMD-list] doubt of titanium Ti pseudopotential
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Thu Sep 23 03:34:35 CEST 2004
Hello,
I have the following two doubts. The follwing input and output refers
to a calculation of Ti_6Si_2C_4. I use a supplied pseudopotential that has
the valence shell 3s2 3p6 4s2 3d2. This makes a total of 10 electrons per
Ti. Considering 4 electrons per Si and C, I have a total of
6*10+4*2+4*4=84 electrons
However, looking at the section OCCUPATION I count 48 states. Looking at
the section of basis sets one can see
GENERATE ATOMIC BASIS SET
Ti SLATER ORBITALS
3D ALPHA= 3.8833 OCCUPATION= 2.00
4S ALPHA= 0.8514 OCCUPATION= 2.00
It seems that the 3p orbitals are ignored. The occupation of 48 states is
consistent with this.
My second dounbt is related to the fact that the Ti pseudopotential has
a proyector for level 4F. The manual of CPMD states that LMAX can be
S,P,or D. However, the CPMD accepts F without complain. The output seems
as
it is understood
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Ti 47.9000 1.2000 YES KLEINMAN S NONLOCAL *
* P LOCAL *
* D NONLOCAL *
* F NONLOCAL *
Is this effective?
Thanks
Eduardo
Follows INPUT and partial output.
&CPMD
OPTIMIZE WAVEFUNCTION
MAXSTEP
1000
STRUCTURE BONDS ANGLES
&END
&DFT
NEWCODE
&END
&SYSTEM
SYMMETRY
4
CHECK SYMMETRY OFF
CELL DEGREE
3.0575 1.0 5.764022 90.0 90.0 120.0
CUTOFF
80.0
ANGSTROM
SCALE
KPOINTS SCALED
15
0.0000000 0.0000000 0.0000000 1.00
0.2000000 0.1154701 0.0000000 6.00
0.4000000 0.2309401 0.0000000 6.00
0.2000000 0.3464102 0.0000000 6.00
0.4000000 0.4618802 0.0000000 6.00
0.0000000 0.0000000 0.0346980 2.00
0.2000000 0.1154701 0.0346980 12.00
0.4000000 0.2309401 0.0346980 12.00
0.2000000 0.3464102 0.0346980 12.00
0.4000000 0.4618802 0.0346980 12.00
0.0000000 0.0000000 0.0693960 2.00
0.2000000 0.1154701 0.0693960 12.00
0.4000000 0.2309401 0.0693960 12.00
0.2000000 0.3464102 0.0693960 12.00
0.4000000 0.4618802 0.0693960 12.00
TESR
2 2 2
&END
&ATOMS
*Ti_MT_LDA_NLCC.psp KLEINMAN-BYLANDER NLCC
LMAX=F LOC=P
6
0.0000 0.00000 0.0000
0.0000 0.33333 0.6666
0.6666 0.33333 0.68520
0.6666 0.33333 0.81480
0.0000 0.0000 0.5000
0.3333 0.6666 0.18520
*Si_MT_LDA.psp KLEINMAN-BYLANDER
LMAX=D LOC=P
2
0.000 0.00000 0.2500
0.000 0.00000 0.7500
*C_GIA_LDA.psp KLEINMAN-BYLANDER
LMAX=P LOC=P
4
0.3333 0.6666 0.5723
0.6666 0.3333 0.4277
0.6666 0.3333 0.0723
0.3333 0.6666 0.9277
&END
PROGRAM CPMD STARTED AT: Thu Sep 23 09:17:20 2004
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
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
*** Aug 13 2004 -- 13:52:08 ***
THE INPUT FILE IS: Ti3SiC2.in.exec
THIS JOB RUNS ON:
THE CURRENT DIRECTORY IS:
/home/eariel/mycpmd/Ti3SiC2
THE TEMPORARY DIRECTORY IS:
/home/eariel/mycpmd/Ti3SiC2
THE PROCESS ID IS: 2700
THE JOB WAS SUBMITTED BY: eariel
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 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-05
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
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 2116/ 24264 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Ti 0.000000 0.000000 0.000000 3
2 Ti -0.962963 1.667901 22.200167 3
3 Ti 2.888543 1.667901 22.819614 3
4 Ti 2.888543 1.667901 27.135758 3
5 Ti 0.000000 0.000000 16.651790 3
6 Ti 0.000000 3.335502 6.167823 3
7 Si 0.000000 0.000000 8.325895 3
8 Si 0.000000 0.000000 24.977686 3
9 C 0.000000 3.335502 19.059639 3
10 C 2.888630 1.667751 14.243942 3
11 C 2.888630 1.667751 2.407849 3
12 C 0.000000 3.335502 30.895732 3
****************************************************************
NUMBER OF STATES: 24
NUMBER OF ELECTRONS: 48.00000
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
============================================================
| Pseudopotential Report Fri May 24 16:23:12 1996 |
------------------------------------------------------------
| Atomic Symbol : TI |
| Atomic Number : 22 |
| Number of core states : 5 |
| 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 6.0000 |
| 3 D 2.0000 |
| 4 S 2.0000 |
| Full Potential Total Energy -851.722440 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 4 S 2.1000 -.16905 |
| 3 P 2.4000 -.16401 |
| 3 D 1.5000 -.16401 |
| 4 F 1.7076 -.16401 |
| Nonlinear core correction |
| Core charge cutoff radius : 1.60000 |
| Number of Mesh Points : 690 |
| Pseudoatom Total Energy -3.483142 |
============================================================
============================================================
| 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 |
============================================================
************************************************************
* CARBON LDA PSEUDOPOTENTIAL (CAR-VON BARTH TYPE) *
************************************************************
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Ti 47.9000 1.2000 YES KLEINMAN S NONLOCAL *
* P LOCAL *
* D NONLOCAL *
* F NONLOCAL *
* Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* D NONLOCAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 6732/ 26988 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 18696/ 38932 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: HEXAGONAL
LATTICE CONSTANT(a.u.): 5.77784
CELL DIMENSION: 5.7778 1.0000 5.7640 0.0000 0.0000 -0.5000
VOLUME(OMEGA IN BOHR^3): 962.83566
LATTICE VECTOR A1(BOHR): 5.7778 0.0000 0.0000
LATTICE VECTOR A2(BOHR): -2.8889 5.0038 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 33.3036
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1731 0.0999 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.1998 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0300
REAL SPACE MESH: 36 36 192
WAVEFUNCTION CUTOFF(RYDBERG): 80.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 320.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 16433
NUMBER OF PLANE WAVES AT GAMMA POINT 11621
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 46655
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 15
NKP KX KY KZ WEIGHT NGW
1 0.00000 0.00000 0.00000 0.00800 11621
2 0.20000 0.24880 0.00000 0.04800 11630
3 0.40000 0.49761 0.00000 0.04800 11654
4 0.20000 0.51547 0.00000 0.04800 11638
5 0.40000 0.76427 0.00000 0.04800 11636
6 0.00000 0.00000 0.00602 0.01600 11615
7 0.20000 0.24880 0.00602 0.09600 11632
8 0.40000 0.49761 0.00602 0.09600 11656
9 0.20000 0.51547 0.00602 0.09600 11631
10 0.40000 0.76427 0.00602 0.09600 11636
11 0.00000 0.00000 0.01204 0.01600 11621
12 0.20000 0.24880 0.01204 0.09600 11632
13 0.40000 0.49761 0.01204 0.09600 11652
14 0.20000 0.51547 0.01204 0.09600 11630
15 0.40000 0.76427 0.01204 0.09600 11636
[K-POINTS IN INPUT FILE WERE IN RECIPROCAL COORDINATES]
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 113624/ 134600 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 107652/ 126328 kBYTES ***
GENERATE ATOMIC BASIS SET
Ti SLATER ORBITALS
3D ALPHA= 3.8833 OCCUPATION= 2.00
4S ALPHA= 0.8514 OCCUPATION= 2.00
Si SLATER ORBITALS
3S ALPHA= 1.6344 OCCUPATION= 2.00
3P ALPHA= 1.4284 OCCUPATION= 2.00
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
INITIALIZATION TIME: 7.02 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 109044/ 816036 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 109236/ 885192 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 157020/ 902264 kBYTES ***
ATRHO| CHARGE(R-SPACE): 48.000000 (G-SPACE): 48.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Ti 0.000000 0.000000 0.000000
2 Ti -0.962963 1.667901 22.200167
3 Ti 2.888543 1.667901 22.819614
4 Ti 2.888543 1.667901 27.135758
5 Ti 0.000000 0.000000 16.651790
6 Ti 0.000000 3.335502 6.167823
7 Si 0.000000 0.000000 8.325895
8 Si 0.000000 0.000000 24.977686
9 C 0.000000 3.335502 19.059639
10 C 2.888630 1.667751 14.243942
11 C 2.888630 1.667751 2.407849
12 C 0.000000 3.335502 30.895732
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 33
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 184.08 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 266440/ 888700 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 5* 5* 5 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 48.000000
IN R-SPACE = 48.000000
(K+E1+L+N+X) TOTAL ENERGY = -1192.80202568 A.U.
(K) KINETIC ENERGY = 67.27338193 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -36.67936117 A.U.
(S) ESELF = 63.83076486 A.U.
(R) ESR = 0.82722476 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -15.98904416 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = -1188.59318419 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -23.25101640 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 1.397E+02 3.172E+00 -1192.802026 0.000E+00 81.95
2 2.564E+02 5.572E+00 -16804.228069 -1.561E+04 83.28
3 4.043E+02 6.379E+00 -13463.052701 3.341E+03 84.43
4 3.094E+02 5.203E+00 -18043.217053 -4.580E+03 85.65
5 3.440E+02 5.897E+00 -17045.966609 9.973E+02 86.92
6 2.963E+02 5.573E+00 -16785.896226 2.601E+02 88.20
7 2.743E+02 5.710E+00 -16797.347620 -1.145E+01 89.49
8 2.205E+02 4.944E+00 -18592.872219 -1.796E+03 90.82
9 2.896E+02 5.080E+00 -17588.452522 1.004E+03 92.17
10 2.545E+02 4.874E+00 -18229.351795 -6.409E+02 93.37
11 2.674E+02 5.032E+00 -18012.594573 2.168E+02 93.40
ODIIS| Insufficient progress; reset!
Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/
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