[CPMD-list] doubt of titanium Ti pseudopotential
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Thu Sep 23 17:36:24 CEST 2004
Axel,
Thank you very much. Some doubts about your explanations.
> 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.
I apologize. 3s2 is core.
>
> 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).
What is the meaning of SKIP=P? Manual reads "In addition it is possible to
assign the local potential to a further potential with SKIP=l". Does it
means that with "LMAX=D LOCAL=S SKIP=P", both S and P chnnels are treated
as local (and different) potentials?
This is the cpmd report of the pseudopotential:
> 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 *
I should have 3 valence states. F is not occupied. Why does CPMD ignores the P states?
And this is on the INFO section of the pseudopotential
> 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> 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.
I think that if the pseudopotencial do not contain 3p, CPMD should
calculate the 3P levels, unless the pseudopotential info is wrong and 3P
means 4P.
>
> 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.
I am not sure of that. The F levels are not occupied and and should not
appear in the report for the occupied states. However, CPMD must read
data from the pp file, which are organized in columns, and LMAX is the
parameter thet determines how many columns are read. How do I know that
CPMD is reading the data correctly?
Regards,
Eduardo
>
> 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/
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
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