<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv770312650yui_3_2_0_19_133192538836740">Dear users<span></span></div><div id="yiv770312650yui_3_2_0_19_133192538836748"><br></div><div id="yiv770312650yui_3_2_0_19_133192538836749">previously i asked about one system with 50 atoms in a unit cell. Now i
am runing another system for surface spin polarized calculation with 50 atoms in unit
cell and after initialization. i start scf calculation with energy and
charge convergence criteria 0.0001.<br><br>during scf cycle it gives these warnings. <br><br><span style="color: rgb(128, 0, 0);">hashumi@spin4:/data2/hashumi/WIEN2k/surface104> grep -e :WARN *.scf</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : QTL-B value eq. 2.25 in Band of energy -0.44459 ATOM= 24 L= 1</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : QTL-B value eq. 2.43 in Band of energy -0.39736 ATOM= 10 L= 1</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new</span><br style="color:
rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : RESULT OF INTEGRATION: 460.04827; SHOULD BE: 460.00000</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : RESULT OF INTEGRATION: 460.04827; SHOULD BE: 460.00000</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128,
0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN
: WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">:WARN : WARNING: RKmax reduced due to NMATMAX</span><br><br>should i change the values as given in warnings and start again these calculation or these are ignorable???????????????<br><br>i will be very thankful to you.<br><br>Thanks and Regards<br>Arqum Hashmi<br></div></div></body></html>