Intel(R) Parallel Studio XE 2018 for Linux*
Copyright (C) 2009-2017 Intel Corporation. All rights reserved.
=========================================================
SLURM job: submitted date = Tue 1 Sep 16:32:46 BST 2020
Executable file:
MPI parallel job.
-------------
Job output begins
-----------------

node039.pri.barkla.alces.network
Print the following environmetal variables:
Job name                     : STO-SNO
Job ID                       : 33952068
Job user                     : msd30
Job array index              : 
Submit directory             : /mnt/lustre/users/msd30/Projects/TCCs/CorrelatedMetals/SrTiO3-SrNbO3/SCAN/6-6/Relaxation
Temporary directory          : /tmp
Submit host                  : login2.pri.barkla.alces.network
Queue/Partition name         : rosseinsky
Node list                    : node[039,106-108]
Hostname of 1st node         : node039.pri.barkla.alces.network
Number of nodes allocated    : 4 or 4
Number of processes          : 160
Number of processes per node : 40(x4)
Requested tasks per node     : 
Requested CPUs per task      : 
Scheduling priority          : 0
Running parallel job:
 running on  160 total cores
 distrk:  each k-point on  160 cores,    1 groups
 distr:  one band on   10 cores,   16 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 01 2018 10:38:23) complex          
  
 POSCAR found type information on POSCAR  Nb O  Sr Ti
 POSCAR found :  4 types and      62 ions
 scaLAPACK will be used

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.426172721336E+04    0.42617E+04   -0.27457E+05 12960   0.173E+03
DAV:   2    -0.178795084276E+04   -0.60497E+04   -0.58178E+04 15088   0.547E+02
DAV:   3    -0.264950738987E+04   -0.86156E+03   -0.85240E+03 18256   0.204E+02
DAV:   4    -0.272925337657E+04   -0.79746E+02   -0.79109E+02 22448   0.611E+01
DAV:   5    -0.273767774303E+04   -0.84244E+01   -0.83448E+01 22112   0.135E+01
DAV:   6    -0.273826580319E+04   -0.58806E+00   -0.56321E+00 22400   0.433E+00
DAV:   7    -0.273833787478E+04   -0.72072E-01   -0.66445E-01 21872   0.919E-01
DAV:   8    -0.273835726294E+04   -0.19388E-01   -0.17913E-01 21744   0.226E-01    0.858E+01
DAV:   9    -0.245317722443E+04    0.28518E+03   -0.44111E+02 18768   0.610E+01    0.417E+01
DAV:  10    -0.246206906015E+04   -0.88918E+01   -0.13877E+02 18384   0.255E+01    0.321E+01
DAV:  11    -0.245745490858E+04    0.46142E+01   -0.27341E+01 18496   0.149E+01    0.155E+01
DAV:  12    -0.245833861460E+04   -0.88371E+00   -0.24377E+01 18976   0.974E+00    0.856E+00
DAV:  13    -0.245661946454E+04    0.17192E+01   -0.10058E+01 17584   0.615E+00    0.449E+00
DAV:  14    -0.245649587363E+04    0.12359E+00   -0.23587E+00 18608   0.307E+00    0.323E+00
DAV:  15    -0.245642136040E+04    0.74513E-01   -0.12515E+00 19504   0.190E+00    0.214E+00
DAV:  16    -0.245634544263E+04    0.75918E-01   -0.58928E-01 17856   0.164E+00    0.136E+00
DAV:  17    -0.245629030227E+04    0.55140E-01   -0.22032E-01 18368   0.104E+00    0.748E-01
DAV:  18    -0.245626763041E+04    0.22672E-01   -0.95055E-02 18864   0.610E-01    0.620E-01
DAV:  19    -0.245623907143E+04    0.28559E-01   -0.29726E-02 16592   0.375E-01    0.424E-01
DAV:  20    -0.245619753577E+04    0.41536E-01   -0.22833E-02 15296   0.439E-01    0.388E-01
DAV:  21    -0.245616444419E+04    0.33092E-01   -0.20142E-02 17360   0.361E-01    0.288E-01
DAV:  22    -0.245613559737E+04    0.28847E-01   -0.11366E-02 15168   0.281E-01    0.259E-01
DAV:  23    -0.245610184002E+04    0.33757E-01   -0.14596E-02 15584   0.304E-01    0.252E-01
DAV:  24    -0.245605029294E+04    0.51547E-01   -0.40019E-02 15616   0.492E-01    0.304E-01
DAV:  25    -0.245602733317E+04    0.22960E-01   -0.15265E-02 17104   0.260E-01    0.245E-01
DAV:  26    -0.245602216027E+04    0.51729E-02   -0.34969E-03 17104   0.144E-01    0.197E-01
DAV:  27    -0.245598731021E+04    0.34850E-01   -0.15335E-02 14368   0.276E-01    0.233E-01
DAV:  28    -0.245596986010E+04    0.17450E-01   -0.73571E-03 17712   0.194E-01    0.176E-01
DAV:  29    -0.245595669533E+04    0.13165E-01   -0.30393E-03 16016   0.130E-01    0.172E-01
DAV:  30    -0.245593672229E+04    0.19973E-01   -0.50399E-03 16464   0.187E-01    0.172E-01
DAV:  31    -0.245592777336E+04    0.89489E-02   -0.23373E-03 17984   0.110E-01    0.128E-01
DAV:  32    -0.245592001319E+04    0.77602E-02   -0.12051E-03 16608   0.820E-02    0.120E-01
DAV:  33    -0.245590911485E+04    0.10898E-01   -0.14917E-03 15216   0.929E-02    0.107E-01
DAV:  34    -0.245590432203E+04    0.47928E-02   -0.62874E-04 13520   0.606E-02    0.103E-01
DAV:  35    -0.245590233140E+04    0.19906E-02   -0.37977E-04 11824   0.522E-02    0.103E-01
DAV:  36    -0.245590068366E+04    0.16477E-02   -0.13001E-04 10416   0.301E-02    0.102E-01
DAV:  37    -0.245590178120E+04   -0.10975E-02   -0.98957E-05  9824   0.230E-02    0.104E-01
DAV:  38    -0.245589802544E+04    0.37558E-02   -0.32950E-04 11552   0.475E-02    0.110E-01
DAV:  39    -0.245590006551E+04   -0.20401E-02   -0.14810E-04 10784   0.291E-02    0.114E-01
DAV:  40    -0.245588765343E+04    0.12412E-01   -0.34513E-03 13680   0.657E-02    0.156E-01
DAV:  41    -0.245587880395E+04    0.88495E-02   -0.75345E-04 12112   0.689E-02    0.165E-01
DAV:  42    -0.245586347043E+04    0.15334E-01   -0.15926E-02 14832   0.683E-02    0.274E-01
DAV:  43    -0.245586263586E+04    0.83458E-03   -0.42428E-03 14672   0.954E-02    0.201E-01
DAV:  44    -0.245585659317E+04    0.60427E-02   -0.19299E-02 14464   0.125E-01    0.342E-01
DAV:  45    -0.245586045463E+04   -0.38615E-02   -0.14269E-02 14208   0.134E-01    0.343E-01
DAV:  46    -0.245586097089E+04   -0.51625E-03   -0.47159E-03 17984   0.710E-02    0.297E-01
DAV:  47    -0.245586574507E+04   -0.47742E-02   -0.45569E-03 13296   0.475E-02    0.363E-01
DAV:  48    -0.245586384114E+04    0.19039E-02   -0.16007E-02 13664   0.122E-01    0.163E-01
DAV:  49    -0.245585944778E+04    0.43934E-02   -0.11248E-02 15280   0.137E-01    0.114E-01
DAV:  50    -0.245585849043E+04    0.95734E-03   -0.28714E-03 14912   0.616E-02    0.111E-01
DAV:  51    -0.245585099340E+04    0.74970E-02   -0.66788E-03 14224   0.149E-01    0.110E-01
DAV:  52    -0.245584915651E+04    0.18369E-02   -0.28598E-03 15984   0.952E-02    0.101E-01
DAV:  53    -0.245584702943E+04    0.21271E-02   -0.36420E-03 13760   0.102E-01    0.867E-02
DAV:  54    -0.245584438157E+04    0.26479E-02   -0.39539E-03 14080   0.113E-01    0.109E-01
DAV:  55    -0.245583687210E+04    0.75095E-02   -0.12033E-02 13664   0.134E-01    0.779E-02
DAV:  56    -0.245583846025E+04   -0.15881E-02   -0.87606E-03 14864   0.107E-01    0.139E-01
DAV:  57    -0.245583018829E+04    0.82720E-02   -0.97982E-03 13984   0.977E-02    0.866E-02
DAV:  58    -0.245582878727E+04    0.14010E-02   -0.12069E-03 13264   0.644E-02    0.866E-02
DAV:  59    -0.245582749353E+04    0.12937E-02   -0.53439E-04 11440   0.423E-02    0.824E-02
DAV:  60    -0.245582720625E+04    0.28729E-03   -0.13701E-04 10240   0.256E-02    0.822E-02
DAV:  61    -0.245582685088E+04    0.35537E-03   -0.17057E-04 10144   0.226E-02    0.810E-02
DAV:  62    -0.245582468857E+04    0.21623E-02   -0.12470E-03 11904   0.426E-02    0.906E-02
DAV:  63    -0.245582289177E+04    0.17968E-02   -0.84918E-04 12912   0.514E-02    0.976E-02
DAV:  64    -0.245582113053E+04    0.17612E-02   -0.36560E-04 12592   0.310E-02    0.115E-01
DAV:  65    -0.245581762819E+04    0.35023E-02   -0.63375E-03 14176   0.470E-02    0.625E-02
DAV:  66    -0.245581407224E+04    0.35560E-02   -0.12543E-03 13392   0.654E-02    0.482E-02
DAV:  67    -0.245581126818E+04    0.28041E-02   -0.41968E-03 13504   0.957E-02    0.953E-02
DAV:  68    -0.245581076226E+04    0.50592E-03   -0.13412E-02 13600   0.725E-02    0.916E-02
DAV:  69    -0.245580867249E+04    0.20898E-02   -0.36448E-03 12928   0.616E-02    0.428E-02
DAV:  70    -0.245581069111E+04   -0.20186E-02   -0.15066E-03 12752   0.518E-02    0.867E-02
DAV:  71    -0.245581001652E+04    0.67459E-03   -0.44994E-03 12928   0.579E-02    0.356E-02
DAV:  72    -0.245581103347E+04   -0.10170E-02   -0.10259E-03 12608   0.813E-02    0.149E-02
DAV:  73    -0.245581132451E+04   -0.29104E-03   -0.58035E-04 11376   0.475E-02    0.211E-02
DAV:  74    -0.245581145741E+04   -0.13290E-03   -0.84710E-04 11600   0.571E-02    0.114E-02
DAV:  75    -0.245581183521E+04   -0.37781E-03   -0.72677E-04 11584   0.450E-02    0.106E-02
DAV:  76    -0.245581185513E+04   -0.19915E-04   -0.29514E-04 10960   0.321E-02
   1 F= -.24558119E+04 E0= -.24557810E+04  d E =-.245581E+04
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.319E-04 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.319E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581193356E+04   -0.98345E-04   -0.15033E-03 12976   0.751E-02    0.124E-02
DAV:   2    -0.245581196298E+04   -0.29425E-04   -0.27255E-04 11888   0.319E-02
   2 F= -.24558120E+04 E0= -.24557812E+04  d E =-.107855E-03
 trial-energy change:   -0.000108  1 .order   -0.000027   -0.000032   -0.000023
 step:   3.5440(harm=  3.5440)  dis= 0.00115  next Energy= -2455.811912 (dE=-0.565E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581195077E+04   -0.17216E-04   -0.90255E-03 13104   0.179E-01    0.301E-02
DAV:   2    -0.245581202491E+04   -0.74139E-04   -0.87782E-04 13152   0.532E-02    0.258E-02
DAV:   3    -0.245581201634E+04    0.85701E-05   -0.43976E-04 11440   0.389E-02
   3 F= -.24558120E+04 E0= -.24557812E+04  d E =-.161215E-03
 curvature:  -1.77 expect dE=-0.232E-04 dE for cont linesearch -0.754E-05
 ZBRENT: increasing intervall
 opt :   8.6320  next Energy= -2455.812018 (dE=-0.163E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581174437E+04    0.28054E-03   -0.35324E-02 13104   0.355E-01    0.582E-02
DAV:   2    -0.245581199923E+04   -0.25486E-03   -0.26417E-03 13520   0.909E-02    0.397E-02
DAV:   3    -0.245581199105E+04    0.81804E-05   -0.78838E-04 12656   0.496E-02    0.294E-02
DAV:   4    -0.245581194124E+04    0.49806E-04   -0.48426E-04 10960   0.354E-02
   4 F= -.24558119E+04 E0= -.24557812E+04  d E =-.861172E-04
 curvature:  -0.50 expect dE=-0.262E-04 dE for cont linesearch -0.722E-05
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   5.3339  next Energy= -2455.812027 (dE=-0.172E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581184655E+04    0.14450E-03   -0.15570E-02 13104   0.240E-01    0.380E-02
DAV:   2    -0.245581193947E+04   -0.92920E-04   -0.15110E-03 13120   0.775E-02    0.326E-02
DAV:   3    -0.245581197119E+04   -0.31721E-04   -0.60000E-04 12064   0.486E-02    0.205E-02
DAV:   4    -0.245581196408E+04    0.71157E-05   -0.45175E-04 10560   0.355E-02
   5 F= -.24558120E+04 E0= -.24557812E+04  d E =-.108950E-03
 curvature:  -0.72 expect dE=-0.114E-04 dE for cont linesearch -0.509E-08
 trial: gam= 0.51220 g(F)=  0.158E-04 g(S)=  0.000E+00 ort =-0.474E-06 (trialstep = 0.187E+01)
 search vector abs. value=  0.237E-04
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581199100E+04   -0.19803E-04   -0.29732E-03 12816   0.102E-01    0.201E-02
DAV:   2    -0.245581201477E+04   -0.23776E-04   -0.56896E-04 12016   0.432E-02    0.159E-02
DAV:   3    -0.245581200214E+04    0.12632E-04   -0.52892E-04 10720   0.384E-02    0.115E-02
DAV:   4    -0.245581202046E+04   -0.18324E-04   -0.44441E-04 10384   0.332E-02
   6 F= -.24558120E+04 E0= -.24557812E+04  d E =-.563869E-04
 trial-energy change:   -0.000056  1 .order   -0.000025   -0.000029   -0.000020
 step:   6.1595(harm=  6.1595)  dis= 0.00215  next Energy= -2455.812012 (dE=-0.481E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581199722E+04    0.49224E-05   -0.13854E-02 13104   0.219E-01    0.443E-02
DAV:   2    -0.245581204038E+04   -0.43159E-04   -0.10492E-03 12848   0.649E-02    0.264E-02
DAV:   3    -0.245581201156E+04    0.28814E-04   -0.66171E-04 11104   0.483E-02    0.290E-02
DAV:   4    -0.245581202719E+04   -0.15622E-04   -0.53571E-04 10768   0.424E-02    0.139E-02
DAV:   5    -0.245581201597E+04    0.11221E-04   -0.38930E-04 10416   0.337E-02
   7 F= -.24558120E+04 E0= -.24557812E+04  d E =-.518877E-04
 curvature:  -4.68 expect dE=-0.293E-04 dE for cont linesearch -0.273E-05
 ZBRENT: increasing intervall
 opt :  14.7451  next Energy= -2455.811986 (dE=-0.224E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581177751E+04    0.24967E-03   -0.54217E-02 13104   0.433E-01    0.863E-02
DAV:   2    -0.245581197009E+04   -0.19257E-03   -0.27415E-03 13792   0.106E-01    0.512E-02
DAV:   3    -0.245581199252E+04   -0.22436E-04   -0.10514E-03 13808   0.635E-02    0.529E-02
DAV:   4    -0.245581189762E+04    0.94901E-04   -0.75803E-04 11888   0.529E-02    0.266E-02
DAV:   5    -0.245581189977E+04   -0.21540E-05   -0.44839E-04 10880   0.393E-02
   8 F= -.24558119E+04 E0= -.24557811E+04  d E =0.643041E-04
 curvature:  50.49 expect dE= 0.137E-02 dE for cont linesearch  0.299E-03
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   8.2117  next Energy= -2455.812020 (dE=-0.557E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581187072E+04    0.26895E-04   -0.31891E-02 13104   0.333E-01    0.626E-02
DAV:   2    -0.245581200000E+04   -0.12927E-03   -0.16168E-03 13360   0.834E-02    0.422E-02
DAV:   3    -0.245581209070E+04   -0.90701E-04   -0.70119E-04 13168   0.567E-02    0.411E-02
DAV:   4    -0.245581197625E+04    0.11445E-03   -0.57984E-04 10784   0.452E-02    0.176E-02
DAV:   5    -0.245581201885E+04   -0.42607E-04   -0.41511E-04 10592   0.351E-02
   9 F= -.24558120E+04 E0= -.24557812E+04  d E =-.547769E-04
 curvature:  -0.65 expect dE=-0.405E-05 dE for cont linesearch -0.141E-07
 trial: gam= 0.34006 g(F)=  0.628E-05 g(S)=  0.000E+00 ort =-0.720E-06 (trialstep = 0.314E+01)
 search vector abs. value=  0.853E-05
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581201160E+04   -0.35350E-04   -0.31051E-03 13088   0.146E-01    0.191E-02
DAV:   2    -0.245581203736E+04   -0.25767E-04   -0.54198E-04 12480   0.483E-02    0.113E-02
DAV:   3    -0.245581206036E+04   -0.22998E-04   -0.47310E-04 10752   0.383E-02
  10 F= -.24558121E+04 E0= -.24557812E+04  d E =-.415076E-04
 trial-energy change:   -0.000042  1 .order   -0.000014   -0.000019   -0.000010
 step:   6.4931(harm=  6.4931)  dis= 0.00124  next Energy= -2455.812038 (dE=-0.196E-04)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581205215E+04   -0.14788E-04   -0.35340E-03 13120   0.155E-01    0.228E-02
DAV:   2    -0.245581208509E+04   -0.32932E-04   -0.66033E-04 12608   0.522E-02    0.150E-02
DAV:   3    -0.245581211561E+04   -0.30530E-04   -0.54599E-04 10784   0.414E-02    0.145E-02
DAV:   4    -0.245581210789E+04    0.77273E-05   -0.46328E-04 10480   0.366E-02
  11 F= -.24558121E+04 E0= -.24557813E+04  d E =-.890328E-04
 curvature:  -4.59 expect dE=-0.227E-04 dE for cont linesearch -0.946E-07
 trial: gam= 0.81021 g(F)=  0.495E-05 g(S)=  0.000E+00 ort =-0.419E-06 (trialstep = 0.329E+01)
 search vector abs. value=  0.987E-05
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581213789E+04   -0.22278E-04   -0.44276E-03 12768   0.149E-01    0.198E-02
DAV:   2    -0.245581215904E+04   -0.21148E-04   -0.57738E-04 12592   0.483E-02    0.137E-02
DAV:   3    -0.245581214221E+04    0.16830E-04   -0.49971E-04 10816   0.410E-02
  12 F= -.24558121E+04 E0= -.24557813E+04  d E =-.343224E-04
 trial-energy change:   -0.000034  1 .order   -0.000011   -0.000015   -0.000007
 step:   6.1084(harm=  6.1084)  dis= 0.00109  next Energy= -2455.812122 (dE=-0.141E-04)
 reached required accuracy - stopping structural energy minimisation

---------------
Job output ends
=========================================================
SLURM job: finished date = Tue 1 Sep 18:19:36 BST 2020
Total run time : 1 Hours 46 Minutes 50 Seconds
=========================================================
