[Wien] Error Calculating Bi Surface Bands
Matthew Xia
xiay at princeton.edu
Tue Dec 11 05:06:57 CET 2007
Hello,
Thank you Professor Blaha and Faccio for your messages. About the crystal
structure, I am using a supercell comprised of 10 unit cells in the z
direction, with 6 atoms per unit cell, so there are 60 atoms. In
otherewords, it's 60 layers instead of 10. The first few entries generated
by supercell is given by:
*H LATTICE,NONEQUIV. ATOMS 10
MODE OF CALC=RELA unit=bohr
8.569908 8.569908227.252250 90.000000 90.000000120.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.07525172
MULT= 6 ISPLIT=15
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.02298812
ATOM 1: X=0.66666667 Y=0.33333333 Z=0.00975849
ATOM 1: X=0.66666667 Y=0.33333333 Z=0.05573474
ATOM 1: X=0.33333333 Y=0.66666667 Z=0.04250511
ATOM 1: X=0.33333333 Y=0.66666667 Z=0.08848135
Bi NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
*After running symmetry, I adopted the struct generated by the file, given
by:
*H LATTICE,NONEQUIV.ATOMS: 60 156
P3m1
RELA
8.569908 8.569908227.252250 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.94773640
MULT= 1 ISPLIT= 4
Bi2 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
*So the number of inequivalent atoms has been increased by symmetry. Should
I not accept the struct file generated by it? Also, as a side question along
the same vein, for the surface bands is 1x1 unit cell in the x-y direction
sufficient? Ans is the 5x5x1 k-mesh sufficient for that purpose? I used
2x2x10 before but I am trying to minimize the number of unit cells used to
save calculation time.
The calculation doesn't seem to be converging,
DIS : CHARGE DISTANCE ( 0.1641572 for atom 37 spin 1)
0.1545264
DIS : CHARGE DISTANCE ( 0.1913422 for atom 3 spin 1)
0.1529912
...
DIS : CHARGE DISTANCE ( 1.1335284 for atom 51 spin 1)
0.5305745
DIS : CHARGE DISTANCE ( 1.1275002 for atom 18 spin 1)
0.6506100
...
DIS : CHARGE DISTANCE ( 0.3828902 for atom 49 spin 1)
0.1680688
DIS : CHARGE DISTANCE ( 0.4418754 for atom 46 spin 1)
0.2222958
DIS : CHARGE DISTANCE ( 0.4079805 for atom 47 spin 1)
0.2201738
I will try to run a calculation without -scf. I did not do so before because
each calculation takes at least 2 weeks, and the system is unphysical
without spin-orbit coupling. Could you please explain why the calculation is
not converging?
Thank you.
Sincerely yours,
Matthew Xia
On Dec 10, 2007 2:03 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> First of all, please check your convergence (grep :DIS case.scf)
> Is it converging or diverging ?
>
> Second: I'm not sure if it matters, but remove the line
> > 0 -4.97 0.005 atom number,e-lo,de (case.in1), repeat NX
> from your inso file (You specified correctly "0" RLOs, so this line
> should not be there).
>
> Did you run without -so before ? Usually this should be the first step.
>
> Your error ocured for atom 44 ? Why do you have all 60 atoms
> non-equivalent ? I'd expect some symmetry ?
> Ad I do not understand either why a 10 layer cell has 60 atoms ?
>
>
> Matthew Xia schrieb:
> > Hello Wien Users,
> > Many thanks first to the forum for providing guidance to the wien
> > package. I am interested in calculating the surface state of Bi, using a
> > 1x1x10 supercell (10 bilayers) with a 5x5x1 k-mesh. After initializing
> > the calculation and accepting the geometry offered by nn, I ran the scf
> > with spin orbit coupling. The calculation ran for 21 iterations, until
> > at the end of the 22nd the calculation stopped:
> > / cycle 22 (Fri Dec 7 14:45:49 EST 2007) (19/19 to go)
> >
> > > lapw0 (14:45:49) 228.126u 1.693s 3:56.95 96.9% 0+0k 0+0io 24pf+0w
> > > lapw1 -c (14:49:47) 9935.601u 146.192s 7:40:52.37 36.4% 0+0k
> > 0+0io 640167pf+0w
> > > lapwso -c (22:30:44) 2084.313u 31.731s 1:26:14.72 40.8% 0+0k 0+0io
> > 117209pf+0w
> > > lapw2 -c -so (23:57:03) 1310.015u 166.919s 31:28.94 78.1% 0+0k
> > 0+0io 4578pf+0w
> >
> > > stop error
> > /
> > Tha lapw2.error reads:/ 'l2main' - QTL-B.GT.15., Ghostbands, check scf
> > files/
> >
> > and the end of scf2 file reads: /QTL-B VALUE .EQ. ********** in
> > Band of energy -4.74977 ATOM= 44 L= 0
> > Check for ghostbands or EIGENVALUES BELOW XX messages
> > Adjust your Energy-parameters or use -in1new switch, check RMTs !!!
> > :WARN : QTL-B value eq.******* in Band of energy -4.74977 ATOM=
> > 44 L= 0
> > :WARN : You should change the E-parameter in case.in1 or use -in1new
> switch
> >
> > /I have used the same RMT values and energy-parameters before to do
> > bulk calculations with the Bi unit cell, and that calculation has ran
> > well without any problems. My in1 file reads:
> > /WFFIL (WFPRI, SUPWF)
> > 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> > APW/LAPW)
> > 2 -1.54 0.010 CONT...
> > 0.000 CONT 1
> > K-VECTORS FROM UNIT:4 -9.0 3.0 519 emin/emax/nband #red
> > /And my inso file reads:
> > /WFFIL
> > 4 1 0 llmax,ipr,kpot
> > -10.0000 1.50000 emin,emax (output energy window)
> > 1. 1. 1. direction of magnetization (lattice
> vectors)
> > 0 number of atoms for which RLO is added
> > 0 -4.97 0.005 atom number,e-lo,de (case.in1), repeat NX
> times
> > 0 0 0 0 0 number of atoms for which SO is switch
> > off; atoms
> >
> > /The SCF file reads, for the last iteration as:
> > ---------
> > /:ITE001: 1. ITERATION
> >
> > :NATO : 60 INDEPENDEND AND 60 TOTAL ATOMS IN UNITCELL
> > LATTICE = H
> > :POT : POTENTIAL OPTION 13
> > :LAT : LATTICE CONSTANTS= 8.56991 8.56991227.25225
> > :VOL : UNIT CELL VOLUME = 14454.10292
> > MODE OF CALCULATION IS = RELA
> > NON-SPINPOLARIZED CALCULATION
> > :IFFT : FFT-parameters: 36 36 900 Factor: 1.00
> > ATOMNUMBER= 1 Bi1 VCOUL-ZERO = 0.21765E+00
> > :EFG001: EFG = -0.00400 *10**21 V /
> > m**2
> >
> > OVERALL ENERGY PARAMETER IS 0.3000
> > OVERALL BASIS SET ON ATOM IS LAPW
> > E( 2)= -1.2200 E(BOTTOM)= -1.400 E(TOP)= -1.040
> > APW+lo
> > E( 2)= 0.3000
> > LOCAL ORBITAL
> > E( 0)= -0.7300 E(BOTTOM)= -1.090 E(TOP)= -200.000
> > APW+lo
> > E( 0)= 0.3000
> > LOCAL ORBITAL
> > E( 1)= 0.3000
> > APW+lo
> >
> > K= 0.00000 0.00000 0.00000 1
> > :RKM : MATRIX SIZE 6227LOs: 900 RKM= 6.98 WEIGHT= 1.00 PGR:
> > EIGENVALUES ARE:
> > -1.3853569 -1.3853569 -1.3817454 -1.3817454 -1.3808292
> > - 1.3808292 -1.3783348 -1.3783348 -1.3762158 -1.3762158
> > -1.3741646 -1.3741646 -1.3729990 -1.3707902 ....
> >
> > /Could someone please suggest where the problem might be? Any guidance
> > will be much appreciated.
> >
> > Thank you.
> > MX
> >
> >
> > ------------------------------------------------------------------------
> >
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