Dear wien2k users, I am using the ZnO hexagonal struct file whose lattice parameter are
H LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 3.25 3.25 5.2 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 ATOM -1:X= 0.66666667 Y=0.33333333 Z=0.50000000 Zn NPT= 781 R0=0.00005000 RMT= 1.9500 Z: 30.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.38130000 MULT= 2 ISPLIT= 4 ATOM -2:X= 0.66666667 Y=0.33333333 Z=0.88130000 O NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 in the next steps, we initialize the struct file and run the scf, upto this moment there is no change in the struct file and no error occur. but when we initialize the optimization process by varies the lattice parameter in the following order (% wise) -10 -5 0 5 10 we found the error like this ERROR status in test_coa_-10.0 > stop error NN - Error LAPW0 END clmextrapol_lapw has generated a new test.clmsum 0.040u 0.032s 0:00.08 87.5% 0+0k 0+0io 0pf+0w 3.524u 0.048s 0:03.59 99.1% 0+0k 0+0io 0pf+0w DSTART ENDS running dstart in single mode 3.516u 0.064s 0:03.70 96.4% 0+0k 0+0io 0pf+0w DSTART ENDS after this process the lattice parameter of the case.struct file also changes as per my knowledge for this error we need to change the RMT value but my doubt are 1.why lattice parameter are changing in the case.struct file after occuring the error? 2. how lattice parameter in case.struct file is changing? 3. What is correct way to change the rmt? either we need to change the rmt value in the modified case.struct file or first modify the case.struct file with intial lattice parameters and then change the rmt value. 4. how the case_initial.struct file is modified in the optimization process? because it remains same after occuring the error 5. So suppose we have modified the case.struct file and do the optimization so in this way we have two option to use the struct file 1.case.struct 2.case_initial.struct by default case_initial.struct file is selected but we are changing in the case.struct file. which file will be used for optimization process and other properties calculation?? Thanks *Goutam Kumar Gupta* *Mob:8561995547*
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