[CPMD-list] doubt of titanium Ti pseudopotential
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Thu Sep 23 10:37:45 CEST 2004
>>> "EM" == Eduardo Ariel Menendez P <Eduardo> writes:
EM> Hello,
hi eduardo,
EM> I have the following two doubts. The follwing input and output refers
EM> to a calculation of Ti_6Si_2C_4. I use a supplied pseudopotential that has
EM> the valence shell 3s2 3p6 4s2 3d2. This makes a total of 10 electrons per
i count 12 valence electrons per Ti here.
your output describes this potential differently. you have 5 core and
2 valence states. probably the 4s and 3d state. so the initial guess is
correct. from my (still somewhat limited knowledge) my educated guess to
use this pseudopotential would be LMAX=D LOCAL=S SKIP=P (if anyone knows
better, please tell me/us).
anyway, with the way separable troullier-martins pseudopotentials are
constructed, having the 3s state in the valence enforces the 4s state
to be empty, as you can have only one projector per angular momentum,
so the closest you could get would be a 3p6 4s2 3d2 configuration
(with 10 electrons this time).
there would be a matching goedecker pseudopotential (Ti-q14) and
a matching vanderbilt uspp (022-Ti-ca-sp-vgrp). of course the uspp
and k-points cannot (currently) be used with cpmd. you'll have to
use a different program (see e.g. http://www.pwscf.org/) for that.
EM> Ti. Considering 4 electrons per Si and C, I have a total of
EM> 6*10+4*2+4*4=84 electrons
EM> However, looking at the section OCCUPATION I count 48 states. Looking at
EM> the section of basis sets one can see
EM> GENERATE ATOMIC BASIS SET
EM> Ti SLATER ORBITALS
EM> 3D ALPHA= 3.8833 OCCUPATION= 2.00
EM> 4S ALPHA= 0.8514 OCCUPATION= 2.00
EM> It seems that the 3p orbitals are ignored. The occupation of 48 states is
EM> consistent with this.
EM> My second dounbt is related to the fact that the Ti pseudopotential has
EM> a proyector for level 4F. The manual of CPMD states that LMAX can be
EM> S,P,or D. However, the CPMD accepts F without complain. The output seems
of course, since the pseudopotential contains data at those places.
whether this data is meaningful, cpmd does not check, but the energy
output shows very clearly, that it is not the case.
regards,
axel kohlmeyer.
EM> as
EM> it is understood
EM> ****************************************************************
EM> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
EM> * Ti 47.9000 1.2000 YES KLEINMAN S NONLOCAL *
EM> * P LOCAL *
EM> * D NONLOCAL *
EM> * F NONLOCAL *
EM> Is this effective?
EM> Thanks
EM> Eduardo
EM> Follows INPUT and partial output.
EM> &CPMD
EM> OPTIMIZE WAVEFUNCTION
EM> MAXSTEP
EM> 1000
EM> STRUCTURE BONDS ANGLES
EM> &END
EM> &DFT
EM> NEWCODE
EM> &END
EM> &SYSTEM
EM> SYMMETRY
EM> 4
EM> CHECK SYMMETRY OFF
EM> CELL DEGREE
EM> 3.0575 1.0 5.764022 90.0 90.0 120.0
EM> CUTOFF
EM> 80.0
EM> ANGSTROM
EM> SCALE
EM> KPOINTS SCALED
EM> 15
EM> 0.0000000 0.0000000 0.0000000 1.00
EM> 0.2000000 0.1154701 0.0000000 6.00
EM> 0.4000000 0.2309401 0.0000000 6.00
EM> 0.2000000 0.3464102 0.0000000 6.00
EM> 0.4000000 0.4618802 0.0000000 6.00
EM> 0.0000000 0.0000000 0.0346980 2.00
EM> 0.2000000 0.1154701 0.0346980 12.00
EM> 0.4000000 0.2309401 0.0346980 12.00
EM> 0.2000000 0.3464102 0.0346980 12.00
EM> 0.4000000 0.4618802 0.0346980 12.00
EM> 0.0000000 0.0000000 0.0693960 2.00
EM> 0.2000000 0.1154701 0.0693960 12.00
EM> 0.4000000 0.2309401 0.0693960 12.00
EM> 0.2000000 0.3464102 0.0693960 12.00
EM> 0.4000000 0.4618802 0.0693960 12.00
EM> TESR
EM> 2 2 2
EM> &END
EM> &ATOMS
EM> *Ti_MT_LDA_NLCC.psp KLEINMAN-BYLANDER NLCC
EM> LMAX=F LOC=P
EM> 6
EM> 0.0000 0.00000 0.0000
EM> 0.0000 0.33333 0.6666
EM> 0.6666 0.33333 0.68520
EM> 0.6666 0.33333 0.81480
EM> 0.0000 0.0000 0.5000
EM> 0.3333 0.6666 0.18520
EM> *Si_MT_LDA.psp KLEINMAN-BYLANDER
EM> LMAX=D LOC=P
EM> 2
EM> 0.000 0.00000 0.2500
EM> 0.000 0.00000 0.7500
EM> *C_GIA_LDA.psp KLEINMAN-BYLANDER
EM> LMAX=P LOC=P
EM> 4
EM> 0.3333 0.6666 0.5723
EM> 0.6666 0.3333 0.4277
EM> 0.6666 0.3333 0.0723
EM> 0.3333 0.6666 0.9277
EM> &END
EM> PROGRAM CPMD STARTED AT: Thu Sep 23 09:17:20 2004
EM> ****** ****** **** **** ******
EM> ******* ******* ********** *******
EM> *** ** *** ** **** ** ** ***
EM> ** ** *** ** ** ** ** **
EM> ** ******* ** ** ** **
EM> *** ****** ** ** ** ***
EM> ******* ** ** ** *******
EM> ****** ** ** ** ******
EM> VERSION 3.9.1
EM> COPYRIGHT
EM> IBM RESEARCH DIVISION
EM> MPI FESTKOERPERFORSCHUNG STUTTGART
EM> The CPMD consortium
EM> WWW: http://www.cpmd.org
EM> Mailinglist: cpmd-list at cpmd.org
EM> E-mail: cpmd at cpmd.org
EM> *** Aug 13 2004 -- 13:52:08 ***
EM> THE INPUT FILE IS: Ti3SiC2.in.exec
EM> THIS JOB RUNS ON:
EM> THE CURRENT DIRECTORY IS:
EM> /home/eariel/mycpmd/Ti3SiC2
EM> THE TEMPORARY DIRECTORY IS:
EM> /home/eariel/mycpmd/Ti3SiC2
EM> THE PROCESS ID IS: 2700
EM> THE JOB WAS SUBMITTED BY: eariel
EM> SINGLE POINT DENSITY OPTIMIZATION
EM> PATH TO THE RESTART FILES: ./
EM> GRAM-SCHMIDT ORTHOGONALIZATION
EM> MAXIMUM NUMBER OF STEPS: 1000 STEPS
EM> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
EM> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
EM> NUMBER OF DISTINCT RESTART FILES: 1
EM> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
EM> FICTITIOUS ELECTRON MASS: 400.0000
EM> TIME STEP FOR ELECTRONS: 5.0000
EM> TIME STEP FOR IONS: 5.0000
EM> CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
EM> WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
EM> THRESHOLD FOR THE WF-HESSIAN IS 0.5000
EM> MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
EM> STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
EM> FULL ELECTRONIC GRADIENT IS USED
EM> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
EM> NUMBER OF SPLINE POINTS: 5000
EM> EXCHANGE CORRELATION FUNCTIONALS
EM> LDA EXCHANGE: NONE
EM> LDA XC THROUGH PADE APPROXIMATION
EM> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
EM> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 2116/ 24264 kBYTES ***
EM> ***************************** ATOMS ****************************
EM> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
EM> 1 Ti 0.000000 0.000000 0.000000 3
EM> 2 Ti -0.962963 1.667901 22.200167 3
EM> 3 Ti 2.888543 1.667901 22.819614 3
EM> 4 Ti 2.888543 1.667901 27.135758 3
EM> 5 Ti 0.000000 0.000000 16.651790 3
EM> 6 Ti 0.000000 3.335502 6.167823 3
EM> 7 Si 0.000000 0.000000 8.325895 3
EM> 8 Si 0.000000 0.000000 24.977686 3
EM> 9 C 0.000000 3.335502 19.059639 3
EM> 10 C 2.888630 1.667751 14.243942 3
EM> 11 C 2.888630 1.667751 2.407849 3
EM> 12 C 0.000000 3.335502 30.895732 3
EM> ****************************************************************
EM> NUMBER OF STATES: 24
EM> NUMBER OF ELECTRONS: 48.00000
EM> CHARGE: 0.00000
EM> ELECTRON TEMPERATURE(KELVIN): 0.00000
EM> OCCUPATION
EM> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
EM> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
EM> ============================================================
EM> | Pseudopotential Report Fri May 24 16:23:12 1996 |
EM> ------------------------------------------------------------
EM> | Atomic Symbol : TI |
EM> | Atomic Number : 22 |
EM> | Number of core states : 5 |
EM> | Number of valence states : 2 |
EM> | Exchange-Correlation Functional : |
EM> | Slater exchange : .6667 |
EM> | LDA correlation : Ceperley-Alder |
EM> | Electron Configuration : N L Occupation |
EM> | 1 S 2.0000 |
EM> | 2 S 2.0000 |
EM> | 2 P 6.0000 |
EM> | 3 S 2.0000 |
EM> | 3 P 6.0000 |
EM> | 3 D 2.0000 |
EM> | 4 S 2.0000 |
EM> | Full Potential Total Energy -851.722440 |
EM> | Trouiller-Martins normconserving PP |
EM> | n l rc energy |
EM> | 4 S 2.1000 -.16905 |
EM> | 3 P 2.4000 -.16401 |
EM> | 3 D 1.5000 -.16401 |
EM> | 4 F 1.7076 -.16401 |
EM> | Nonlinear core correction |
EM> | Core charge cutoff radius : 1.60000 |
EM> | Number of Mesh Points : 690 |
EM> | Pseudoatom Total Energy -3.483142 |
EM> ============================================================
EM> ============================================================
EM> | Pseudopotential Report Fri Dec 1 09:27:49 1995 |
EM> ------------------------------------------------------------
EM> | Atomic Symbol : SI |
EM> | Atomic Number : 14 |
EM> | Number of core states : 3 |
EM> | Number of valence states : 2 |
EM> | Exchange-Correlation Functional : |
EM> | Slater exchange : .6667 |
EM> | LDA correlation : Ceperley-Alder |
EM> | Electron Configuration : N L Occupation |
EM> | 1 S 2.0000 |
EM> | 2 S 2.0000 |
EM> | 2 P 6.0000 |
EM> | 3 S 2.0000 |
EM> | 3 P 2.0000 |
EM> | Full Potential Total Energy -288.192200 |
EM> | Trouiller-Martins normconserving PP |
EM> | n l rc energy |
EM> | 3 S 1.9000 -.39831 |
EM> | 3 P 2.1000 -.15353 |
EM> | 3 D 2.1000 -.15353 |
EM> | Number of Mesh Points : 664 |
EM> | Pseudoatom Total Energy -3.745869 |
EM> ============================================================
EM> ************************************************************
EM> * CARBON LDA PSEUDOPOTENTIAL (CAR-VON BARTH TYPE) *
EM> ************************************************************
EM> ****************************************************************
EM> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
EM> * Ti 47.9000 1.2000 YES KLEINMAN S NONLOCAL *
EM> * P LOCAL *
EM> * D NONLOCAL *
EM> * F NONLOCAL *
EM> * Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
EM> * P LOCAL *
EM> * D NONLOCAL *
EM> * C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
EM> * P LOCAL *
EM> ****************************************************************
EM> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
EM> NUMBER OF CPUS PER TASK 1
EM> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
EM> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 6732/ 26988 kBYTES ***
EM> *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 18696/ 38932 kBYTES ***
EM> ************************** SUPERCELL ***************************
EM> SYMMETRY: HEXAGONAL
EM> LATTICE CONSTANT(a.u.): 5.77784
EM> CELL DIMENSION: 5.7778 1.0000 5.7640 0.0000 0.0000 -0.5000
EM> VOLUME(OMEGA IN BOHR^3): 962.83566
EM> LATTICE VECTOR A1(BOHR): 5.7778 0.0000 0.0000
EM> LATTICE VECTOR A2(BOHR): -2.8889 5.0038 0.0000
EM> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 33.3036
EM> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1731 0.0999 0.0000
EM> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.1998 0.0000
EM> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0300
EM> REAL SPACE MESH: 36 36 192
EM> WAVEFUNCTION CUTOFF(RYDBERG): 80.00000
EM> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 320.00000
EM> NUMBER OF PLANE WAVES PER WAVEFUNCTION 16433
EM> NUMBER OF PLANE WAVES AT GAMMA POINT 11621
EM> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 46655
EM> KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 15
EM> NKP KX KY KZ WEIGHT NGW
EM> 1 0.00000 0.00000 0.00000 0.00800 11621
EM> 2 0.20000 0.24880 0.00000 0.04800 11630
EM> 3 0.40000 0.49761 0.00000 0.04800 11654
EM> 4 0.20000 0.51547 0.00000 0.04800 11638
EM> 5 0.40000 0.76427 0.00000 0.04800 11636
EM> 6 0.00000 0.00000 0.00602 0.01600 11615
EM> 7 0.20000 0.24880 0.00602 0.09600 11632
EM> 8 0.40000 0.49761 0.00602 0.09600 11656
EM> 9 0.20000 0.51547 0.00602 0.09600 11631
EM> 10 0.40000 0.76427 0.00602 0.09600 11636
EM> 11 0.00000 0.00000 0.01204 0.01600 11621
EM> 12 0.20000 0.24880 0.01204 0.09600 11632
EM> 13 0.40000 0.49761 0.01204 0.09600 11652
EM> 14 0.20000 0.51547 0.01204 0.09600 11630
EM> 15 0.40000 0.76427 0.01204 0.09600 11636
EM> [K-POINTS IN INPUT FILE WERE IN RECIPROCAL COORDINATES]
EM> ****************************************************************
EM> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 113624/ 134600 kBYTES ***
EM> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 107652/ 126328 kBYTES ***
EM> GENERATE ATOMIC BASIS SET
EM> Ti SLATER ORBITALS
EM> 3D ALPHA= 3.8833 OCCUPATION= 2.00
EM> 4S ALPHA= 0.8514 OCCUPATION= 2.00
EM> Si SLATER ORBITALS
EM> 3S ALPHA= 1.6344 OCCUPATION= 2.00
EM> 3P ALPHA= 1.4284 OCCUPATION= 2.00
EM> C SLATER ORBITALS
EM> 2S ALPHA= 1.6083 OCCUPATION= 2.00
EM> 2P ALPHA= 1.5679 OCCUPATION= 2.00
EM> INITIALIZATION TIME: 7.02 SECONDS
EM> *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 109044/ 816036 kBYTES ***
EM> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 109236/ 885192 kBYTES ***
EM> *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 157020/ 902264 kBYTES ***
EM> ATRHO| CHARGE(R-SPACE): 48.000000 (G-SPACE): 48.000000
EM> ****************************************************************
EM> * ATOMIC COORDINATES *
EM> ****************************************************************
EM> 1 Ti 0.000000 0.000000 0.000000
EM> 2 Ti -0.962963 1.667901 22.200167
EM> 3 Ti 2.888543 1.667901 22.819614
EM> 4 Ti 2.888543 1.667901 27.135758
EM> 5 Ti 0.000000 0.000000 16.651790
EM> 6 Ti 0.000000 3.335502 6.167823
EM> 7 Si 0.000000 0.000000 8.325895
EM> 8 Si 0.000000 0.000000 24.977686
EM> 9 C 0.000000 3.335502 19.059639
EM> 10 C 2.888630 1.667751 14.243942
EM> 11 C 2.888630 1.667751 2.407849
EM> 12 C 0.000000 3.335502 30.895732
EM> ****************************************************************
EM> DEGREES OF FREEDOM FOR SYSTEM: 33
EM> CPU TIME FOR WAVEFUNCTION INITIALIZATION: 184.08 SECONDS
EM> *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 266440/ 888700 kBYTES ***
EM> EWALD| SUM IN REAL SPACE OVER 5* 5* 5 CELLS
EM> TOTAL INTEGRATED ELECTRONIC DENSITY
EM> IN G-SPACE = 48.000000
EM> IN R-SPACE = 48.000000
EM> (K+E1+L+N+X) TOTAL ENERGY = -1192.80202568 A.U.
EM> (K) KINETIC ENERGY = 67.27338193 A.U.
EM> (E1=A-S+R) ELECTROSTATIC ENERGY = -36.67936117 A.U.
EM> (S) ESELF = 63.83076486 A.U.
EM> (R) ESR = 0.82722476 A.U.
EM> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -15.98904416 A.U.
EM> (N) N-L PSEUDOPOTENTIAL ENERGY = -1188.59318419 A.U.
EM> (X) EXCHANGE-CORRELATION ENERGY = -23.25101640 A.U.
EM> NFI GEMAX CNORM ETOT DETOT TCPU
EM> 1 1.397E+02 3.172E+00 -1192.802026 0.000E+00 81.95
EM> 2 2.564E+02 5.572E+00 -16804.228069 -1.561E+04 83.28
EM> 3 4.043E+02 6.379E+00 -13463.052701 3.341E+03 84.43
EM> 4 3.094E+02 5.203E+00 -18043.217053 -4.580E+03 85.65
EM> 5 3.440E+02 5.897E+00 -17045.966609 9.973E+02 86.92
EM> 6 2.963E+02 5.573E+00 -16785.896226 2.601E+02 88.20
EM> 7 2.743E+02 5.710E+00 -16797.347620 -1.145E+01 89.49
EM> 8 2.205E+02 4.944E+00 -18592.872219 -1.796E+03 90.82
EM> 9 2.896E+02 5.080E+00 -17588.452522 1.004E+03 92.17
EM> 10 2.545E+02 4.874E+00 -18229.351795 -6.409E+02 93.37
EM> 11 2.674E+02 5.032E+00 -18012.594573 2.168E+02 93.40
EM> ODIIS| Insufficient progress; reset!
EM> Eduardo A. Menendez Proupin
EM> Department of Physics
EM> Faculty of Science
EM> University of Chile
EM> Las Palmeras 3425
EM> Ñuñoa, Santiago
EM> Chile
EM> Phone: 56+2+678 74 11
EM> http://fisica.ciencias.uchile.cl/~emenendez/
EM> _______________________________________________
EM> CPMD-list mailing list
EM> CPMD-list at cpmd.org
EM> http://cpmd.org/mailman/listinfo/cpmd-list
--
=======================================================================
Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
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