[Wien] wien
Kateryna Foyevtsova
foyevtsova at th.physik.uni-frankfurt.de
Tue Aug 7 16:12:43 CEST 2012
Hi,
according to the wien2k web page
http://www.wien2k.at/reg_user/limitations/
calculation of forces with spin-orbit is not yet implemented.
On 07/08/12 16:05, Alexey Korshunov wrote:
> Prof. Blaha and wien users.
>
> I am running wien version 11.1 on a intel core i7 machine with
> Mandriva 2010 operating system, fortran compiler ifort 11.1 and math
> libraries mkl 10.
> The purpose of my calculations is to get forces to perfom surface
> structure relaxation.
> I am calculating tungsten slab with the following initial structure
>
> W_surface
> CXY LATTICE,NONEQUIV.ATOMS:
> 765_Cmmm
> MODE OF CALC=RELA
> unit=bohr
> 5.981401 8.458979 84.589790 90.000000 90.000000
> 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> W 1 NPT= 781 R0=0.00000500 RMT= 2.2000 Z:
> 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.00000000 Z=0.05000000
> MULT= 2 ISPLIT= 8
> -2: X=0.50000000 Y=0.00000000 Z=0.95000000
> W 2 NPT= 781 R0=0.00000500 RMT= 2.2000 Z:
> 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.10000000
> MULT= 2 ISPLIT= 8
> -3: X=0.00000000 Y=0.00000000 Z=0.90000000
> W 3 NPT= 781 R0=0.00000500 RMT= 2.2000 Z:
> 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.50000000 Y=0.00000000 Z=0.15000000
> MULT= 2 ISPLIT= 8
> -4: X=0.50000000 Y=0.00000000 Z=0.85000000
> W 4 NPT= 781 R0=0.00000500 RMT= 2.2000 Z:
> 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.20000000
> MULT= 2 ISPLIT= 8
> -5: X=0.00000000 Y=0.00000000 Z=0.80000000
> W 5 NPT= 781 R0=0.00000500 RMT= 2.2000 Z:
> 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.50000000 Y=0.00000000 Z=0.25000000
> MULT= 2 ISPLIT= 8
> -6: X=0.50000000 Y=0.00000000 Z=0.75000000
> W 6 NPT= 781 R0=0.00000500 RMT= 2.2000 Z:
> 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.00000000 Y=0.00000000 Z=0.30000000
> MULT= 2 ISPLIT= 8
> -7: X=0.00000000 Y=0.00000000 Z=0.70000000
> W 7 NPT= 781 R0=0.00000500 RMT= 2.2000 Z:
> 74.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
>
> using GGA PBE XC potential, spin-orbit interaction without spin
> polarization, RKmax=7, k-mesh=2000.
> The commandline is run_lapw -p -so -cc 0.00001 -ec 0.0001 -fc 1.0 -i
> 120 -r 20.
> There is the force result of last two iterations:
>
> :ITE069: 69. ITERATION TOTAL FORCE WITH RESPECT TO THE GLOBAL
> COORDINATE SYSTEM:
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 0.000000000 partial forces
> :FGL002: 2.ATOM 0.000000000 0.000000000
> 3.035000000 partial forces
> :FGL003: 3.ATOM 0.000000000 0.000000000
> 2.956000000 partial forces
> :FGL004: 4.ATOM 0.000000000 0.000000000
> 16.247000000 partial forces
> :FGL005: 5.ATOM 0.000000000 0.000000000
> 79.306000000 partial forces
> :FGL006: 6.ATOM 0.000000000 0.000000000
> 5.081000000 partial forces
> :FGL007: 7.ATOM 0.000000000 0.000000000
> 828.277000000 partial forces
>
> :ITE070: 70. ITERATION TOTAL FORCE WITH RESPECT TO THE GLOBAL
> COORDINATE SYSTEM:
> :FGL001: 1.ATOM 0.000000000 0.000000000
> 0.000000000 total forces
> :FGL002: 2.ATOM 0.000000000 0.000000000
> 289.947000000 total forces
> :FGL003: 3.ATOM 0.000000000 0.000000000
> 123.015000000 total forces
> :FGL004: 4.ATOM 0.000000000 0.000000000
> 72.397000000 total forces
> :FGL005: 5.ATOM 0.000000000 0.000000000
> 33.811000000 total forces
> :FGL006: 6.ATOM 0.000000000 0.000000000
> 25.803000000 total forces
> :FGL007: 7.ATOM 0.000000000 0.000000000
> -56.857000000 total forces
>
> The difference is because of appearance of huge valence forces in last
> iteration:
>
> VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
> :FVA001: 1.ATOM 0.000 0.000 0.000
> 0.000
> VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
> :FVA002: 2.ATOM 287.029 0.000 0.000
> 287.029
> VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
> :FVA003: 3.ATOM 119.172 0.000 0.000
> 119.172
> VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
> :FVA004: 4.ATOM 55.430 0.000 0.000
> 55.430
> VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
> :FVA005: 5.ATOM 51.852 0.000 0.000
> -51.852
> VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
> :FVA006: 6.ATOM 29.373 0.000 0.000
> 29.373
> VALENCE-FORCE IN mRy/a.u. = |F| Fx Fy Fz
> :FVA007: 7.ATOM 684.540 0.000 0.000
> -684.540
>
> The total forces in the 70-th iteration look unphysical. A very high
> force has appeared on the next to the internal layer of the slab
> (it is the 6-th layer from the surface).
> This leads to an icrease of interlayer distance between internal
> monolayers. On the other hand, the total forces in the 69-th iteration are
> rather realistic. However, they do not contain the valence-force
> corrections.
> This effect appears only in the spin-orbit mode.
>
> The questions are:
> 1. Is it possible to use the forces without valence-force corrections,
> e.g. pure HELLMAN-FEYMAN forces, for the relaxation?
>
> 2. Can the spin-orbit mode lead to the wrong forces?
>
> Sincerely, Korshunov Alexey, Sarov State Physical Tecnical Institute,
> Russia.
> al.korshunof at gmail.com <mailto:al.korshunof at gmail.com>
>
>
>
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