[Wien] spagh2rho<case.spaghetti_ene command for FSgen does not create fort.xx files
C. Strandkvist
cs530 at cam.ac.uk
Fri Aug 21 15:27:59 CEST 2009
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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