[Wien] wien
Alexey Korshunov
al.korshunof at gmail.com
Tue Aug 7 16:05:42 CEST 2012
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
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