<P><IMG SRC=http://mail.knu.ac.kr:80/mail/webmailreconf.public.do?24732223></P>
<DIV STYLE='BACKGROUND-COLOR:#fff'><p>Dear Technicians of WIEN2k,</p><p><br></p><p><br></p><p>Hello, I am am user of WIEN2k v18.2.</p><p><br></p><p>I have a problem of SCF calculations of my system. (The input and results are in below.)</p><p><br></p><p>My system contains Gd, C and Mn atoms in slab cell.</p><p><br></p><p>When I calculate the SCF cycle with DFT+U and DFTD3, it showed '<font color="#0066cc"><strong>semicore band-ranges too large'</strong></font> <span style="color: rgb(51, 51, 51);">Error at fist step immediately.</span></p><p><br></p><p>I tried to change RMT and Rkmax from small to big of all atoms, it did not worked.</p><p><br></p><p>When I searching for archive, I saw Changing iqtlsave parameter in *.in2 file from 1 to 0 will work.</p><p><br></p><p>I immediately tried and '<font color="#0066cc"><strong>semicore band-ranges too large' </strong><span style="color: rgb(51, 51, 51);"><strong>Error </strong>disappeared</span></font> but it showed '<span style="color: rgb(0, 85, 255);"><strong>Mixer - Error, No feasible Pratt step'</strong></span> Error.</p><p><br></p><p>I also tried change f elements to p heavy elements like Pt, it also did not work.</p><p><br></p><p>Does this mean that my system is totally wrong?</p><p><br></p><p>I will wait your great comments and thank you for your help in advance.</p><p><br></p><p><br></p><p>structure file</p><p>----------------------------------------------------</p><p>17 <br>H LATTICE,NONEQUIV.ATOMS: 4 156 P3m1 <br>MODE OF CALC=RELA unit=ang <br> 4.762116 4.762116 37.794538 90.000000 90.000000120.000000 <br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 4<br>C 1 NPT= 781 R0=0.00010000 RMT= 1.3700 Z: 6.0 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -2: X=0.33333334 Y=0.66666666 Z=0.00000000<br> MULT= 1 ISPLIT= 4<br>C 2 NPT= 781 R0=0.00010000 RMT= 1.3700 Z: 6.0 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.10415900<br> MULT= 1 ISPLIT= 4<br>Mn1 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 25.0 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -4: X=0.66666667 Y=0.33333333 Z=0.90000000<br> MULT= 1 ISPLIT= 4<br>Gd1 NPT= 781 R0=0.00000500 RMT= 2.3700 Z: 64.0 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 6 NUMBER OF SYMMETRY OPERATIONS<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br> 0-1 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br>-1 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 3<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 4<br>-1 1 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 5<br> 1 0 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0 1 0.00000000<br> 6<br>--------------------------------------<br></p><p><br></p><p>STDOUT</p><p>-----------------------------------------------------------</p><pre>> stop error
grep: No match.
Mixer - Error, No feasible Pratt step
CORE END
CORE END
SUMPARA END
[1] Done ( cd $PWD; $t $ttt $vector_split; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
LAPW2 END
LAPW2 - FERMI; weights written
SUMPARA END
[1] Done ( cd $PWD; $t $ttt $vector_split; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
LAPW2 END
LAPW2 - FERMI; weights written
[1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
ORB END
ORB END
DFTD3 END
[1] Done mpirun -np 56 -machinefile .machine0 /home/User/software/WIEN2K/lapw0_mpi lapw0.def >> .time00
LAPW0 END
changing 17.in2_sy
changing 17.in2_st
changing 17.in2_ls
changing 17.in2c
</pre><p>-----------------------------------------------------------</p><p><br></p><p>inorb file</p><p>-----------------------------------------------------------</p><p> 1 2 0 nmod, natorb, ipr<br>PRATT 1.0 BROYD/PRATT, mixing<br> 3 1 2 iatom nlorb, lorb<br> 4 1 2<br> 2 nsic 0..AMF, 1..SIC, 2..HFM<br> 0.39 0.00 U J (Ry) Note: you can also use U_eff = U-J and J=0<br> 0.039689254 0.00<br></p><p>-----------------------------------------------------------</p><p><br></p><p>in2c file</p><p>-----------------------------------------------------------</p><p>FOR (FOR,FOR,QTL,EFG,FERMI)<br> -12.0 51.0 0.50 0.05 0 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave<br>TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br> 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6<br> 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6<br> 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6<br> 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6<br> 12.00 GMAX<br>NOFILE FILE/NOFILE write recprlist</p><p>-----------------------------------------------------------</p><p><br></p><p>Sincerely,</p><p><br></p><p>Woohyeon Baek<br></p></DIV>