[Wien] spagh2rho<case.spaghetti_ene command for FSgen does not create fort.xx files
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sat Sep 5 17:37:17 CEST 2009
Most likely the "165" is not correct ???
I guess the scf cycle is done with 165 k-points, but here you need to
specify the points in x (y) direction, exactly as you have done when
generating the k-mesh with fcc_fc_mesh.
C. Strandkvist schrieb:
> Dear WIEN2k users
>
> I am running WIEN2k on a unix machine and am looking at the case of
> Calcium. I am attempting to generate a 2D fermisurface for Calcium (at
> the moment any symmetry direction will do), having already generated DoS
> and bandstructure plots and checked that those are correct. I am using
> the procedure outlined in the userguide 8.19, with the exception that
> rather than copying the generated k-mesh fort.2 into case.in1 I copy it
> into case.klist (as suggested in a one of the posts on the mailing
> list). The problem arises when I after editing my case.spaghetti_ene
> file (the first few lines are shown below)
>
> 165,165,1.571,1.571,329,329,0,1
> bandindex: 5
> 0.59806 0.29903 0.00000 0.00000 0.21774
> 0.58311 0.29903 0.01495 0.02114 0.20805
> 0.56815 0.29903 0.02990 0.04229 0.18233 etc.
>
> try to use the spagh2rho<case.spaghetti_ene command to convert it into a
> different format. The output reads:
>
> 165 165 1.571000 1.571000 329 329
> 0 1
> mesh parameter
>
> and no fort.xx files are generated. I have tried all possible
> permutations of 0 and 1 for the last two parameters and have also tried
> using other values for xlen and ylen (the 3rd and 4th parameter) - such
> as 2*pi/1.571 and 2*pi/10.506 (as my lattice constant is 10.506)- but it
> does not make a difference. Below is a copy of part of my .struct file
> and .scf file. I hope you'll be able to help.
>
> Thank you.
>
> Charlotte Strandkvist
>
>
> ----------------- Cafermi F LATTICE,NONEQUIV.ATOMS: 1225_Fm-3m MODE OF
> CALC=RELA unit=bohr
> 10.506000 10.506000 10.506000 90.000000 90.000000 90.000000 ATOM 1:
> X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2 Ca NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 20.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> --------------------------
>
> :ITE005: 5. ITERATION
> ---------
>
> :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL
> SUBSTANCE: Cafermi
>
> LATTICE = F : POT : POTENTIAL OPTION 13 LAT
> : LATTICE CONSTANTS= 10.50600 10.50600 : 10.50600 1.571 1.571 1.571 VOL
> : UNIT CELL VOLUME = 289.90266
> MODE OF CALCULATION IS = RELA
> NON-SPINPOLARIZED CALCULATION
> :IFFT : FFT-parameters: 90 90 90 Factor: 2.00
> ATOMNUMBER= 1 Ca VCOUL-ZERO = -0.20848E-01
> :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3347513E-04
> :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3347513E-04
> :DEN : DENSITY INTEGRALS = -562.828100 (Ry)
> ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.04823 -1.04823
> ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
> : VZERO:v0,v0c,v0x -1.72062 -1.04823 -0.67239 v5,v5c,v5x -1.72062
> -1.04823 : -0.67239 VZERY:v0,v0c,v0x -0.52455 0.00000 -0.52455
> v5,v5c,v5x -0.52455 : 0.00000 -0.52455 VZERX:v0,v0c,v0x -0.52455 0.00000
> -0.52455 v5,v5c,v5x : -0.52455 0.00000 -0.52455
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca
> :e__0001: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0001: E( 0)= 0.3000
> APW+lo
> :E0_0001: E( 0)= -2.9295 E(BOTTOM)= -3.055 E(TOP)= -2.804
> LOCAL ORBITAL
> :E1_0001: E( 1)= -1.5460 E(BOTTOM)= -1.778 E(TOP)= -1.314
> APW+lo
> :E1_0001: E( 1)= 0.3000
> LOCAL ORBITAL
>
> K= 0.00000 0.00000 0.00000 1
> :RKM : MATRIX SIZE 121LOs: 8 RKM= 6.69 WEIGHT= 1.00 PGR:
> EIGENVALUES ARE:
> : EIG00001: -2.9041572 -1.5008486 -1.5008486 -1.5008486 -0.1035986 :
> EIG00006: 0.3639558 0.3639558 0.3639558 0.4409919 0.4409919 EIG00011: :
> 0.8535843 0.9955382 0.9955382 0.9955382 1.1554812 EIG00016: 1.2799016 :
> 1.2799016 1.2799016 1.3852570 1.3852570 EIG00021: 1.3852570 1.6280016 :
> 1.6280016 1.9114766
> ********************************************************
>
> :KPT : NUMBER OF K-POINTS: 165
> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
> Bandranges (emin - emax) and occupancy:
> :BAN00001: 1 -2.904157 -2.902925 2.00000000
> :BAN00002: 2 -1.510270 -1.500849 2.00000000
> :BAN00003: 3 -1.506994 -1.500849 2.00000000
> :BAN00004: 4 -1.504385 -1.500849 2.00000000
> :BAN00005: 5 -0.103599 0.203303 1.92021337
> :BAN00006: 6 0.178730 0.363956 0.07978813
> :BAN00007: 7 0.242837 0.384090 0.00000000
> :BAN00008: 8 0.357123 0.489458 0.00000000
> :BAN00009: 9 0.394995 0.505777 0.00000000
> :BAN00010: 10 0.436339 0.555662 0.00000000
> :BAN00011: 11 0.535797 0.904499 0.00000000
> Energy to separate low and high energystates: -0.15360
>
>
> :NOE : NUMBER OF ELECTRONS = 10.000
>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.19090
>
>
>
>
> :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1
>
> LMMAX 5
> LM= 0 0 4 0 4 4 6 0 6 4
>
> : CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.183339 PCS001: PARTIAL
> CHARGES : SPHERE = 1 S,P,D,F, D-EG,D-T2G QTL001: 2.1236 5.8960 0.1634
> 0.0003 0.0000 : 0.0000 0.0000 0.0898 0.0735 0.0000 0.0000 0.0000
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
> : EPL001: 1.9813 -2.9032 5.8222 -1.5048 0.0000 10.0000 0.0000 10.0000
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
> : EPH001: 0.1423 0.0592 0.0738 0.1109 0.1633 0.1446 0.0003 0.1470
>
> :CHA : TOTAL CHARGE INSIDE UNIT CELL = 10.000001
>
> :SUM : SUM OF EIGENVALUES = -14.649455754
>
>
> 1.ATOM Ca 4 CORE STATES
> :1S 001: 1S -289.680115723 Ry
> :2S 001: 2S -29.883302557 Ry
> :2PP001: 2P* -24.212124779 Ry
> :2P 001: 2P -23.941082052 Ry
>
> DENSITY AT NUCLEUS
> JATOM VALENCE SEMI-CORE CORE TOTAL
>
> :RTO001: 1 63.414237 0.000000 6139.895785
> 6203.310022
> CHARGES OF NEW CHARGE DENSITY
> :NTO : TOTAL INTERSTITIAL CHARGE= 1.8166621
> :NTO001: TOTAL CHARGE IN SPHERE 1 = 18.1833393
>
> :NEC01: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000 1.00000
> CHARGES OF OLD CHARGE DENSITY
> :OTO : TOTAL INTERSTITIAL CHARGE= 1.8166043
> :OTO001: TOTAL CHARGE IN SPHERE 1 = 18.1833957
>
> :NEC02: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000 1.00000
> CONVERGENCE TEST
> :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012993
>
> : DIS : CHARGE DISTANCE ( 0.0012993 for atom 1 spin 1) 0.0012993 BIG
> check : (qbig,qrms,qtot) 0.433D-03 0.919D-03 0.130D-02
>
> ******************************************************
> * MULTISECANT MIXING OPTIONS *
> * NFL Limit 0.100000 *
> * Diag Parm 0.000500 *
> * Standard Increase/Decrease Bounds *
> * Plane Wave SQRT Dynamic Rescaling *
> * Max Number of Memory Steps 8 *
> ******************************************************
>
> :PLANE: INTERSTITIAL TOTAL 1.89663 DISTAN 0.0000468
> :CHARG: CLM CHARGE TOTAL 1.48420 DISTAN 0.0002571
> :REDuction and DMIX in Broyd: 1.0974 0.2000
> :INFO : Dynamic rescale 0.207D+01
> :INFO : Number of Memory Steps 4 Skipping 0
> :INFO : Reduction 0.0894 Expected 0.1245 Next 0.9994 All 0.1148
> :INFO : Bounds 0.111D+00 0.200D+00 0.100D+00 0.100D+00
> :DIRM : MEMORY 4/8 RESCALE 2.074 RED 0.089 PRED 0.125 NEXT 0.999
> :INFO : DMIXM and Projections 0.100D+00 0.999D+00
> :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.165D-03 ANGLE= 3.2 DEGREES
> :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.162D-02 ANGLE= 4.4 DEGREES
> MSEC1 MIXING SCHEME WITH 0.100
> CHARGES OF MIXED CHARGE DENSITY
> :CTO : TOTAL INTERSTITIAL CHARGE= 1.8166180
> :CTO001: TOTAL CHARGE IN SPHERE 1 = 18.1833820
>
> :NEC03: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000 1.00000
>
>
> :ENE : ********** TOTAL ENERGY IN Ry = -1360.792970
>
> ------------------------
>
>
>
>
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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