My Community

Dear Vasp users and ADMIN,

These are some of the new results which I got while I was trying to resolve this problem of "Sub-Space-Matrix is not hermitian in DAV " error.
The last CONTCAR file where vasp crashed was

title
1.00000000000000
10.7054339368894702 0.0313805524479770 -0.3128979302693645
9.4954159640780400 4.9441253004922343 -0.3128979092201361
-0.3962166984592523 -0.0975890955324585 2.9630757547323285
U Zr
3 4
Direct
0.2814151527659711 0.2814151527191747 0.8626623515320859
0.0004386599069952 0.0004386599069952 -0.0000276830629999
0.7208414781942086 0.7208414780858295 0.7893593750103365
0.5732901841522038 0.5732901839370088 0.7418628794797810
0.4278902236128391 0.4278902238280341 0.2877402777512749
0.1410282795250373 0.1410282793570863 0.3586300245477661
0.8550960219146299 0.8550960220825808 0.5317627745459721

Now, I took this CONTCAR and used the Bilbao suite of programs to change it to P1 symmetry and changed to POSCAR again. The POSCAR is

title
1.
10.723320000 0.000000000 0.000000000
9.496682000 4.980223000 0.000000000
-0.306696000 -0.075540000 3.115639000
3 4
Cartesian
5.512012282 1.357618387 2.671972006 U
0.000000000 0.000000000 0.000000000 U
14.225866673 3.503856488 2.225781345 U
11.335077394 2.791849869 2.225127061 Zr_sv
8.578228606 2.112833131 0.890511939 Zr_sv
2.756937510 0.679038591 1.335767908 Zr_sv
17.156368490 4.225644409 1.779871092 Zr_sv

The new POSCAR works quite well with the INCAR file I had posted earlier. The OUTCAR again says quite similarly as before that

Warning from LATTYP: Got some problem with cell dimensions!
Tried to take original basis but could not verify dimensions!
LATTYP: Found a base centered monoclinic cell.
ALAT = 20.8242911526
B/A-ratio = 0.2463018065
C/A-ratio = 0.9961320144
COS(beta) = -0.9599668637

What I want to know is that I haven't changed the structure; I have changed the settings.....how does the relaxation scheme work fine here?
Any suggestions here will be appreciated..

thanks
Suddhasattwa

Without the details of the run which gave CONTCAR, your question cannot be answered.
please check whether the CONTCAR you had obtained is reasonable: does your lattice really have an angle beta of 163degrees? Please check it with experiment.
most probably, (one of) the ionic steps was not converged properly, or your basis was not accurate enough to obtain reliable force tensors.