[Wien] energy in SCF NOT CONVERGED
Dear Wien users, I made a calculation but as you can see below, the energy in SCF has NOT CONVERGED. In addition, I have no error message. How can I finished my calculations? Best regards, C?line Hin. Successfully completed. Resource usage summary: CPU time : 3481.45 sec. Max Memory : 665 MB Max Swap : 1087 MB Max Processes :19 The output (if any) follows: nodes for this job: compute-1-3.local compute-1-3.local compute-1-3.local compute-1-3.local number of processors: 4 ec cc and fc_conv 0 1 1 in cycle 2ETEST: 0 CTEST: 0 ec cc and fc_conv 0 1 1 in cycle 3ETEST: 0 CTEST: 0 ec cc and fc_conv 0 1 1 in cycle 4ETEST: .25388506 CTEST: .1499676 ec cc and fc_conv 0 1 1 in cycle 5ETEST: .39496378 CTEST: .1055615 ec cc and fc_conv 0 1 1 in cycle 6ETEST: .143167455000 CTEST: .0828324 ec cc and fc_conv 0 1 1 in cycle 7ETEST: .05454983 CTEST: .0312221 ec cc and fc_conv 0 1 1 in cycle 8ETEST: .02690595 CTEST: .0184549 ec cc and fc_conv 0 1 1 in cycle 9ETEST: .00652994 CTEST: .0146156 ec cc and fc_conv 0 1 1 in cycle 10ETEST: .02364153 CTEST: .0286171 ec cc and fc_conv 0 1 1 in cycle 11ETEST: .010566145000 CTEST: .0167690 ec cc and fc_conv 0 1 1 in cycle 12ETEST: .01661306 CTEST: .0117056 ec cc and fc_conv 0 1 1 in cycle 13ETEST: .011214125000 CTEST: .0223832 ec cc and fc_conv 0 1 1 in cycle 14ETEST: .003114235000 CTEST: .0213684 ec cc and fc_conv 0 1 1 in cycle 15ETEST: .00032785 CTEST: .0102919 ec cc and fc_conv 0 1 1 in cycle 16ETEST: .01950155 CTEST: .0140471 ec cc and fc_conv 0 1 1 in cycle 17ETEST: .009867985000 CTEST: .0132639 ec cc and fc_conv 0 1 1 in cycle 18ETEST: .001557625000 CTEST: .0138250 ec cc and fc_conv 0 1 1 in cycle 19ETEST: .033134675000 CTEST: .0238835 ec cc and fc_conv 0 1 1 in cycle 20ETEST: .01702390 CTEST: .0236287 ec cc and fc_conv 0 1 1 in cycle 21ETEST: .002058835000 CTEST: .0196128 ec cc and fc_conv 0 1 1 in cycle 22ETEST: .00174146 CTEST: .0187915 ec cc and fc_conv 0 1 1 in cycle 23ETEST: .005193425000 CTEST: .0190957 ec cc and fc_conv 0 1 1 in cycle 24ETEST: .004046605000 CTEST: .0215706 ec cc and fc_conv 0 1 1 in cycle 25ETEST: .00314220 CTEST: .0202553 ec cc and fc_conv 0 1 1 in cycle 26ETEST: .002393885000 CTEST: .0149063 ec cc and fc_conv 0 1 1 in cycle 27ETEST: .00550269 CTEST: .0205521 ec cc and fc_conv 0 1 1 in cycle 28ETEST: .009232235000 CTEST: .0045446 ec cc and fc_conv 0 1 1 in cycle 29ETEST: .00366538 CTEST: .0157555 ec cc and fc_conv 0 1 1 in cycle 30ETEST: .000401285000 CTEST: .0033596 ec cc and fc_conv 0 1 1 in cycle 31ETEST: .002695305000 CTEST: .0175578 ec cc and fc_conv 0 1 1 in cycle 32ETEST: .00148664 CTEST: .0107719 ec cc and fc_conv 0 1 1 in cycle 33ETEST: .001053605000 CTEST: .0100770 ec cc and fc_conv 0 1 1 in cycle 34ETEST: .00294291 CTEST: .0052172 ec cc and fc_conv 0 1 1 in cycle 35ETEST: .001876495000 CTEST: .0059568 ec cc and fc_conv 0 1 1 in cycle 36ETEST: .00026118 CTEST: .0034169 ec cc and fc_conv 0 1 1 in cycle 37ETEST: .00189800 CTEST: .0052484 ec cc and fc_conv 0 1 1 in cycle 38ETEST: .00083281 CTEST: .0029053 ec cc and fc_conv 0 1 1 in cycle 39ETEST: .00021762 CTEST: .0035803 ec cc and fc_conv 0 1 1 in cycle 40ETEST: .00059064 CTEST: .895 ec cc and fc_conv 0 1 1 >; energy in SCF NOT CONVERGED
[Wien] w2web + lava queuing system
Dear wien2k users, I try to launch jobs on lava queuing system from w2web. In the execution type, I have bsub=cat %f > w2web-job;bsub -n4 < hp2.bsub. Below is the hp2.bsub script. This does not work. Any idea what's wrong? In addition, where can I find the master-job-template qsub-job0_lapw? I do not find it in $WIENROOT. Best, C?line Hin. Script: #!/bin/csh #BSUB -o job.out #BSUB -e job.err cd /home/celine/wienessaie/Wienessaie_mpi/Si9 # copy the machines file in #cp $TMPDIR/machines.wien2k .machines set mpijob=1 echo nodes for this job: $LSB_HOSTS set proclist=`echo $LSB_HOSTS` set nproc=$#proclist echo number of processors: $nproc echo '#' > .machines # example for an MPI parallel lapw0 #echo -n 'optimize.job:' >> .machines #set i=1 #while ($i <= $nproc ) #echo -n "$proclist[$i] " >>.machines #@ i = $i + 1 #end #echo ' ' >>.machines #example for k-point and mpi parallel lapw1/2 set i=1 while ($i <= $nproc ) echo -n '1:' >>.machines @ i1 = $i + $mpijob @ i2 = $i1 - 1 echo $proclist[$i-$i2] >>.machines set i=$i1 end echo 'granularity:1' >>.machines echo 'extrafine:1' >>.machines
[Wien] w2web + lava queuing system
Dear all, I fixed the problem. Best, C?line Hin. celhin a ??crit??: > Dear wien2k users, > > I try to launch jobs on lava queuing system from w2web. In the > execution type, I > have bsub=cat %f > w2web-job;bsub -n4 < hp2.bsub. Below is the > hp2.bsub script. > This does not work. Any idea what's wrong? > > In addition, where can I find the master-job-template qsub-job0_lapw? > I do not > find it in $WIENROOT. > > Best, > C?line Hin. > > > Script: > > #!/bin/csh > #BSUB -o job.out > #BSUB -e job.err > > cd /home/celine/wienessaie/Wienessaie_mpi/Si9 > > # copy the machines file in > #cp $TMPDIR/machines.wien2k .machines > > set mpijob=1 > > echo nodes for this job: $LSB_HOSTS > > set proclist=`echo $LSB_HOSTS` > set nproc=$#proclist > echo number of processors: $nproc > > echo '#' > .machines > > # example for an MPI parallel lapw0 > #echo -n 'optimize.job:' >> .machines > #set i=1 > #while ($i <= $nproc ) > #echo -n "$proclist[$i] " >>.machines > #@ i = $i + 1 > #end > #echo ' ' >>.machines > > #example for k-point and mpi parallel lapw1/2 > set i=1 > while ($i <= $nproc ) > echo -n '1:' >>.machines > @ i1 = $i + $mpijob > @ i2 = $i1 - 1 > echo $proclist[$i-$i2] >>.machines > set i=$i1 > end > echo 'granularity:1' >>.machines > echo 'extrafine:1' >>.machines > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] mini
Dear Kakha and Wien2K users, It also happened to me. Apparently the convergence was also achieved after 14 scf cycles with the output "ec cc and fc_conv 1 1 1", but the program did not stop and began to recalculate again from cycle 1 and then stop after 12 cycles with the output "ec cc and fc_conv 1 1 1". Best, C?line. Kakhaber Jandieri a ??crit??: > Dear Wien2K users, > > As I wrote in my previous letters, I am trying to minimize the atom > positions in GaP supercell where one of the P atoms is replaced by N-N > interstitial molecule. > I found some strange (in my opinion) behaviour of "mini". > Apparently the convergence was achieved after 18 scf cycles with the > output "ec cc and fc_conv 1 1 1". The distance between relaxed N-N > atoms was 1.57 A. > But the program did not stop and began to recalculate again from cycle 1. > After 16 scf cycles the situation was repeated but now the distance > between relaxed N atoms was reduced down to 1.27 A. > And so on without ending. > In my opinion even 1.27 A is already too small value (this is almost > the interatomic distance in isolated N2 molecule), but it was > decreasing further and further. > So, finally I had the problems with overlapping spheres in spite of very > small RMT(N)=1.1 bohr. > > In output file of our cluster I found the following (below some fragment > of this file is shown): > > .. > .. > in cycle 18ETEST: .00011179 CTEST: -.0009873 > ec cc and fc_conv 1 1 1 > >> stop > Fallback to compatibility mode with "old" save_lapw > broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct > files saved under GaPNN_1 > 20.841u 0.352s 0:21.70 97.6%0+0k 0+20648io 0pf+0w > 0.844u 0.276s 0:01.54 72.0%0+0k 1272+16896io 8pf+0w > clmextrapol_lapw has generated a new GaPNN.clmsum > ec cc and fc_conv 0 0 0 > in cycle 2ETEST: 0 CTEST: 0 > ec cc and fc_conv 0 0 0 > in cycle 3ETEST: 0 CTEST: 0 > ec cc and fc_conv 0 0 0 > . > . > > > In my opinion 1.57 A is much reasonable value for relaxed N-N distance > then 1.27 A or even smaller value. > I still wonder why the program begins recalculation after the apparently > successful message: "ec cc and fc_conv 1 1 1"? > > Is there some possibility that the reason is the specific position of > N-N interstitial pair? In my initial structure file P(0,0,0) atom was > replaced by N-N interstitial pair having the positions symmetrically > shifted from (0,0,0) along the z-direction. The constrains (0.0, 0.0, > 1.0) in my case.inM file allow the displacement of N atoms only along > the z-direction. My native thought was that may be (0,0,0) is some > specific position in the supercell. If I know correctly, in usual > minimization tasks with substitution impurity, the atom at (0,0,0) > position should have full constrains in all directions. I tried to > replace other P atom in the middle of initial 2x2x2 supercell, but "x > sgroup" always returns the converted supercell where N-N pair is near > (0,0,0), (0.5,0.5,0.5), (0,0,0.5) and so on positions. > > > I will be extremely thankful for any suggestion. > Kakha > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] error message in mini.error file
Dear Wien2k users, Sorry to bother you. I have a question concerning mini positions. My output file are: echo ''|min -j 'run_lapw -I -i 40 -fc 1.0 -p ' /.command.420800.2332 Successfully completed. Resource usage summary: CPU time : 5486.08 sec. Max Memory : 672 MB Max Swap : 1655 MB Max Processes :28 The output (if any) follows: nodes for this job: compute-1-7.local compute-1-4.local compute-1-4.local compute-1-4.local compute-1-2.local compute-1-5.local compute-1-9.local compute-1-9.local number of processors: 8 Mon Aug 2 08:20:18 EDT 2010 11.780u 0.011s 0:12.09 97.5%0+0k 0+0io 1pf+0w ec cc and fc_conv 1 1 0 in cycle 2ETEST: 0 CTEST: 0 ec cc and fc_conv 1 1 0 in cycle 3ETEST: 0 CTEST: 0 ec cc and fc_conv 1 1 0 in cycle 4ETEST: .30452936 CTEST: .1446911 ec cc and fc_conv 1 1 0 in cycle 5ETEST: .15361150 CTEST: .1325258 ec cc and fc_conv 1 1 0 in cycle 6ETEST: .09322701 CTEST: .0422886 ec cc and fc_conv 1 1 0 in cycle 7ETEST: .04473244 CTEST: .0317038 ec cc and fc_conv 1 1 0 in cycle 8ETEST: .00668897 CTEST: .0085831 ec cc and fc_conv 1 1 0 in cycle 9ETEST: .00319661 CTEST: .0036330 ec cc and fc_conv 1 1 0 in cycle 10ETEST: .00030557 CTEST: .0015435 ec cc and fc_conv 1 1 0 in cycle 11ETEST: .36175000 CTEST: .0006042 ec cc and fc_conv 1 1 0 in cycle 12ETEST: .0883 CTEST: .0002641 ec cc and fc_conv 1 1 0 in cycle 13ETEST: .58825000 CTEST: .0001518 ec cc and fc_conv 1 1 1 > stop Fallback to compatibility mode with "old" save_lapw broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under PbTeSiMC2_1 11.912u 0.016s 0:12.27 97.1%0+0k 0+0io 1pf+0w 0.724u 0.011s 0:00.94 77.6% 0+0k 0+0io 1pf+0w clmextrapol_lapw has generated a new PbTeSiMC2.clmsum ec cc and fc_conv 1 1 0 in cycle 2ETEST: 0 CTEST: 0 ec cc and fc_conv 1 1 0 in cycle 3ETEST: 0 CTEST: 0 ec cc and fc_conv 1 1 0 in cycle 4ETEST: .00058727 CTEST: .0059680 ec cc and fc_conv 1 1 0 in cycle 5ETEST: .000179525000 CTEST: .0048966 ec cc and fc_conv 1 1 0 in cycle 6ETEST: .000233775000 CTEST: .0049584 ec cc and fc_conv 1 1 0 in cycle 7ETEST: .00020482 CTEST: .0026920 ec cc and fc_conv 1 1 0 in cycle 8ETEST: .000116095000 CTEST: .0004421 ec cc and fc_conv 1 1 0 in cycle 9ETEST: .8939 CTEST: .0003214 ec cc and fc_conv 1 1 0 in cycle 10ETEST: .0575 CTEST: .0001046 ec cc and fc_conv 1 1 0 in cycle 11ETEST: .0050 CTEST: .388 ec cc and fc_conv 1 1 1 > stop Fallback to compatibility mode with "old" save_lapw broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under PbTeSiMC2_2 11.793u 0.012s 0:12.07 97.7%0+0k 0+0io 0pf+0w 0.429u 0.004s 0:00.62 67.7% 0+0k 0+0io 0pf+0w clmextrapol_lapw has generated a new PbTeSiMC2.clmsum ec cc and fc_conv 1 1 0 in cycle 2ETEST: 0 CTEST: 0 ec cc and fc_conv 1 1 0 in cycle 3ETEST: 0 CTEST: 0 ec cc and fc_conv 1 1 0 in cycle 4ETEST: .002012705000 CTEST: .0147920 ec cc and fc_conv 1 1 0 in cycle 5ETEST: .001364015000 CTEST: .0129339 ec cc and fc_conv 1 1 0 in cycle 6ETEST: .001589245000 CTEST: .0155605 ec cc and fc_conv 1 1 0 in cycle 7ETEST: .000846295000 CTEST: .0082914 ec cc and fc_conv 1 1 0 in cycle 8ETEST: .00037900 CTEST: .0013368 ec cc and fc_conv 1 1 0 in cycle 9ETEST: .000105435000 CTEST: .0006872 ec cc and fc_conv 1 1 0 in cycle 10ETEST: .1266 CTEST: .0002803 ec cc and fc_conv 1 1 0 in cycle 11ETEST: .05115000 CTEST: .0001000 ec cc and fc_conv 1 1 0 in cycle 12ETEST: .01505000 CTEST: .436 ec cc and fc_conv 1 1 1 STOP >> (mini) PORT stopped -> exit In the file mini.error, I have the following message: STOP in MINI, FORCES small Does it mean that my calculation is finished? I have a doubt because of the message in the file mini.error. However, I do not have any other message error. Best, C?line.
[Wien] qtl-error
Dear wien2k users, I performed calculations in PbTe system using a lattice parameter of 6.464 A, LAPW sphere radii of 2.9, RKmax of 9.0. I used a 48*48*48 reciprocal space mesh. Additional local orbitals were used for the Pb d states, which were include as a semi core states as well as the Te s states. Spin-orbit was included for the valence states through the second variational step. I determined succesfully the electron density, as well as the DOS using x -lapw2 -qtl -p. However, when I tried to determine the DOS using x qtl -p, I have the following error message: STOP QTL - error STOP Error: Energy mesh not ok. I do not know what is wrong. Any idea? Thanks for your help, Celine.
