This is a debug line which should have been removed, but seems not to be. If needed, comment out the line
if(abs(Xtmp-.001d0).gt.1.d-6) print*,'Xtmp not one',Xtmp in SRC_mixer/writestruct.f On Tue, Jul 10, 2018 at 1:00 PM, AJAY SINGH VERMA <ajay_...@hotmail.com> wrote: > Dear Sir, > > > Kindly help me to understand the message during the MSR1a structure > optimization .After inserting the relevant parameter, first I initiate > init_lapw process but during the SCF(MSR1a) cycle i got some message (not > an error) as i mention below. After the message scf cycle neither stop with > error nor converge but running smoothly with out any further message. > Kindly suggest me this kind of messages change the result. > > start (Wed Jul 11 22:33:44 IST 2018) with lapw0 (999/999 to go) > > cycle 1 (Wed Jul 11 22:33:44 IST 2018) (999/999 to go) > > > lapw0 (22:33:44) 35.0u 0.1s 0:35.17 99.9% 0+0k 0+43072io 0pf+0w > > lapw1 -c (22:34:19) 1042.1u 11.2s 17:33.43 99.9% 0+0k > > 88+657104io 1pf+0w > > lapw2 -c (22:51:53) 82.4u 3.3s 1:25.77 99.9% 0+0k 0+68104io > > 0pf+0w > > lcore (22:53:19) 0.1u 0.0s 0:00.14 92.8% 0+0k 0+1296io 0pf+0w > > mixer (22:53:19) 0.9u 0.0s 0:01.00 98.0% 0+0k 0+59728io 0pf+0w > :ENERGY convergence: 0 0.00001 0 > :CHARGE convergence: 0 0.0001 0 > ec cc and fc_conv 0 0 0 > > cycle 2 (Wed Jul 11 22:53:20 IST 2018) (998/998 to go) > > > lapw0 (22:53:20) :WARNING: VX .gt. +1.0 1.78841730934546 > > 5.146711999011247E-004 > 28.6u 0.1s 0:28.80 99.9% 0+0k 0+43072io 0pf+0w > > lapw1 -c (22:53:49) 1028.7u 11.6s 17:20.44 99.9% 0+0k 0+593024io > > 0pf+0w > > lapw2 -c (23:11:09) 82.3u 3.4s 1:25.82 99.9% 0+0k 0+68008io > > 0pf+0w > > lcore (23:12:35) 0.1u 0.0s 0:00.14 100.0% 0+0k 0+1296io 0pf+0w > > mixer (23:12:35) Xtmp not one 1.849926922155102E-003 > *Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003 > Xtmp not one 1.849926922155102E-003* > 0.9u 0.0s 0:00.98 97.9% 0+0k 0+59744io 0pf+0w > :ENERGY convergence: 0 0.00001 0 > :CHARGE convergence: 0 0.0001 0 > ec cc and fc_conv 0 0 0 > > cycle 3 (Wed Jul 11 23:12:37 IST 2018) (997/997 to go) > > > Thanks > > > Ajay Singh Verma > > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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