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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Sergey,

This is strange. Could you try to isolate the effects ?
I suggest you run the same job with version 4.4.4 and optnlxccc=1 ,
and compare with v4.3.4 ...

Xavier




Sergey Lisenkov wrote:
> Dear Abinit users and authors.
>
> I calculated the system using abinit 4.3.4. Recently, I decided to 
> recalculate this system using
> abinit 4.4.4 and optnlxccc=2 flag (because I use FHI pseudopoterntials). But 
> I see the difference
> in number of scf steps and another thing is the energy obtained on the first 
> two SCF steps is
> always positive during all calculations. I put here a partial output. Is it 
> normal?
>
> Sergey
>
> ============================================================== output from 
> 4.4.4
>
> BROYDEN STEP NUMBER   0  
> ------------------------------------------------------
>
> iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor 
> ETOT  1   229.36469326297
> 2.294E+02 2.992E-02 8.514E+03 5.933E-02 5.933E-02 ETOT  2   240.64425612442   
>   1.128E+01 1.732E-03
> 8.234E+03 7.511E-02 4.868E-02 ETOT  3  -104.12583909079    -3.448E+02 
> 2.507E-02 2.565E+03 5.074E-02
> 1.834E-02 ETOT  4  -104.18551138759    -5.967E-02 6.295E-04 1.053E+03 
> 2.038E-02 1.199E-02 ETOT  5
> -104.19243521932    -6.924E-03 3.711E-04 5.274E+02 1.014E-02 1.091E-02 ETOT  
> 6  -104.19406077033
> -1.626E-03 1.003E-04 2.944E+02 3.508E-03 1.050E-02 ETOT  7  -104.19471941894  
>   -6.586E-04
> 4.109E-05 1.510E+02 2.806E-03 1.138E-02 ETOT  8  -104.19496920692    
> -2.498E-04 2.032E-05 7.384E+01
> 1.921E-03 1.099E-02 ETOT  9  -104.19508663869    -1.174E-04 1.381E-05 
> 4.434E+01 1.519E-03 1.129E-02
>  ETOT 10  -104.19513197993    -4.534E-05 1.011E-05 2.993E+01 9.348E-04 
> 1.113E-02 ETOT 11
> -104.19515137807    -1.940E-05 7.115E-06 1.964E+01 6.199E-04 1.121E-02 ETOT 
> 12  -104.19516272383
> -1.135E-05 5.962E-06 1.192E+01 4.739E-04 1.116E-02 ETOT 13  -104.19516940783  
>   -6.684E-06
> 4.512E-06 6.510E+00 4.252E-04 1.119E-02 ETOT 14  -104.19517432068    
> -4.913E-06 4.124E-06 3.929E+00
> 3.400E-04 1.118E-02 ETOT 15  -104.19517665964    -2.339E-06 3.363E-06 
> 2.776E+00 2.102E-04 1.118E-02
>  ETOT 16  -104.19517781313    -1.153E-06 3.132E-06 1.891E+00 1.182E-04 
> 1.119E-02 ETOT 17
> -104.19517851457    -7.014E-07 2.586E-06 1.008E+00 1.073E-04 1.118E-02 ETOT 
> 18  -104.19517911266
> -5.981E-07 2.373E-06 4.435E-01 1.133E-04 1.119E-02 ETOT 19  -104.19517939278  
>   -2.801E-07
> 1.986E-06 2.098E-01 1.005E-04 1.118E-02 ETOT 20  -104.19517957972    
> -1.869E-07 1.814E-06 1.216E-01
> 7.548E-05 1.119E-02 ETOT 21  -104.19517966698    -8.726E-08 1.523E-06 
> 9.038E-02 4.350E-05 1.118E-02
>  ETOT 22  -104.19517970271    -3.573E-08 1.378E-06 6.381E-02 2.033E-05 
> 1.119E-02 ETOT 23
> -104.19517972220    -1.948E-08 1.151E-06 3.277E-02 1.899E-05 1.118E-02 ETOT 
> 24  -104.19517974302
> -2.082E-08 1.027E-06 1.421E-02 2.129E-05 1.119E-02 ETOT 25  -104.19517975145  
>   -8.435E-09
> 8.593E-07 6.790E-03 1.822E-05 1.118E-02 ETOT 26  -104.19517975775    
> -6.294E-09 7.626E-07 3.965E-03
> 1.370E-05 1.119E-02 ETOT 27  -104.19517976055    -2.806E-09 6.387E-07 
> 2.969E-03 7.785E-06 1.119E-02
>  ETOT 28  -104.19517976173    -1.181E-09 5.641E-07 2.089E-03 3.626E-06 
> 1.119E-02 ETOT 29
> -104.19517976232    -5.885E-10 4.721E-07 1.055E-03 3.482E-06 1.119E-02
>
> At SCF step   29, forces are converged : for the second time, max diff in force= 
>  3.482E-06 <
> toldff=  5.000E-06
>
> Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 
> -6.49177607E-06  sigma(3 2)=
> -6.27619756E-07 sigma(2 2)= -9.91447040E-07  sigma(3 1)= -8.94149328E-07 
> sigma(3 3)=
> -1.64199462E-05  sigma(2 1)=  8.14594074E-08
>
> bonds : about to open file 
> /gpfs/NETHOME/proffess/scratch/alpSlab-check2_out_TIM0_GEO Cartesian
> coordinates (bohr) -1.46128363848279E+01 -6.69907911310227E-02  8.33612995792297E+00 
> -1.84457300896299E+01  1.00306662714660E-01  2.05481259927303E+00 4.43896666760994E-02
> 2.86104535324029E-02  8.43447130546764E+00 -7.46171588536594E+00 
> -4.79990435748372E-03
> 8.32379004632676E+00 -1.10135128290751E+01  1.27405335347068E-01  2.27211220638604E+00 
> -3.53851216905050E+00 -1.30580075237057E-02  2.01505276160316E+00 -1.83041896028679E+01
> -2.89827295790267E-01  1.48715965831233E+01 -1.10361895425751E+01  
> 3.55646456723794E-02
> 1.49323512780418E+01 -1.46948316013914E+01 -6.13594072785418E-02  2.11051983571172E+01 
> -3.64739818837263E+00  7.33024763885013E-02  1.48035664426235E+01 4.88683175923342E-02
> -4.42384885860999E-02  2.12939819970040E+01 -7.42558432185606E+00 
> -4.79234545298374E-02
> 2.11413110233658E+01 -1.46869892379727E+01  2.28845833736724E-02  1.26187784804734E+01 
> -1.83028290000579E+01  5.01986847843297E-01  6.28118507782119E+00 -7.37864352491122E+00
> -3.13694536748936E-02  1.26466141462946E+01 -1.10491719610538E+01 
> -1.21547184359588E+00
> 6.32946758031478E+00 -3.65287839413511E+00 -1.35247698765791E-01  6.28893295493367E+00 
> 4.04401390748628E-02 -1.17741275943851E+00  7.72897985122378E-03 -1.46787500320677E+01
> 4.01151061813639E-01  1.17351992362102E-02 -7.33177831701138E+00  
> 4.66781250134667E-01
> 1.87649804211863E-02 -1.83539082972165E+01  7.37843565503747E-01  1.90031048101968E+01 
> -1.10241519871589E+01 -9.51684973808022E-01  1.90665618134741E+01 -3.65922787391509E+00
> -3.40982181993843E-01  1.90957391848440E+01 8.20330110859717E-02  
> 4.79990435748372E-03
> 1.26746765792508E+01 Cartesian forces (hart/bohr); max,rms= 1.11857E-02 3.86846E-03 (free atoms) 
> -3.76956169059348E-03  6.09091751333226E-04  6.60061988109455E-03 8.59669179465523E-03
> -1.82152216554903E-03 -3.48560753987432E-04 -2.26251201096476E-03  
> 2.54538280741294E-05
> -4.23938306722274E-04 6.73496225069460E-03 -1.26787213521596E-03  7.14257681560765E-03 
> 8.05317187912409E-04 -2.02854598531004E-03 -8.57616942263910E-03 -8.56840017780698E-03
> -4.34140996161056E-04  2.02099618526245E-03 2.63800585032935E-03  
> 5.10259161055042E-03
> -2.85455906413195E-03 9.28766486257622E-05 -3.11017681810757E-03 -1.11857297556384E-02 
> 8.54612133154240E-05  2.49706832463703E-03  5.89098373999228E-03 -1.47878290909821E-03
> -1.97488114957871E-03  9.94942440504203E-05 -1.78433543877114E-03  
> 1.45596794414563E-04
> -9.77987632859481E-03 5.73590386431784E-03  6.01363708237837E-04  4.99241689712599E-03 
> 4.74811068596442E-03  2.59227682102846E-04  4.20309816913848E-03 -1.04847281520460E-03
> 3.59935726829000E-03  4.34135455975243E-04 9.19996205836361E-04  
> 2.63366090136887E-03
> 8.51687306018587E-05 4.07685105783617E-03 -3.00720297778847E-03 -3.59323283263106E-03 
> -3.49912611943609E-03  1.02684710201927E-03  8.09063113957472E-04 -6.06138246641262E-04
> -4.66667115393253E-03 -1.18584380661031E-03 2.20208555510750E-04  
> 1.54329268535767E-03
> -2.48206750512461E-03 -6.45972677275081E-04  2.72454564041610E-03  1.23559333843159E-03 
> -2.64254218632220E-04  1.70577924433715E-03  6.41327045102734E-03 -3.84899189227683E-03
> -3.93328674106005E-03  1.97143336559400E-04 1.06568412849185E-03  
> 7.34952580771602E-04
> -1.59884422809463E-03 -7.94352124678951E-03 -9.64528999207302E-04  
> 1.90426164534983E-03
>
> At the end of Broyden step  0, total energy= -1.04195179762323E+02 Ha.
>
>
> BROYDEN STEP NUMBER   1  
> ------------------------------------------------------
>
> iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor 
> ETOT  1   243.59265694929
> 2.436E+02 4.674E-07 1.782E+02 3.426E-02 3.365E-02 ETOT  2   243.85610884049   
>   2.635E-01 2.690E-05
> 2.280E+02 6.475E-02 3.110E-02 ETOT  3  -104.19096154689    -3.480E+02 
> 1.263E-02 6.887E+01 3.701E-02
> 1.319E-02 ETOT  4  -104.19541790330    -4.456E-03 1.849E-05 1.450E+01 
> 6.184E-03 9.748E-03 ETOT  5
> -104.19614266061    -7.248E-04 6.615E-06 6.729E-01 4.849E-03 9.068E-03 ETOT  
> 6  -104.19616182068
> -1.916E-05 1.328E-06 1.646E-01 8.539E-04 8.728E-03 ETOT  7  -104.19616470438  
>   -2.884E-06
> 1.255E-06 7.107E-02 1.527E-04 8.824E-03 ETOT  8  -104.19616547278    
> -7.684E-07 6.618E-07 2.516E-02
> 8.055E-05 8.790E-03 ETOT  9  -104.19616561644    -1.437E-07 8.453E-07 
> 1.271E-02 2.288E-05 8.799E-03
>  ETOT 10  -104.19616569793    -8.149E-08 4.620E-07 5.199E-03 2.567E-05 
> 8.784E-03 ETOT 11
> -104.19616571358    -1.566E-08 6.062E-07 3.151E-03 9.498E-06 8.788E-03 ETOT 
> 12  -104.19616572138
> -7.797E-09 3.364E-07 2.269E-03 4.826E-06 8.785E-03 ETOT 13  -104.19616572635  
>   -4.968E-09
> 4.474E-07 1.242E-03 2.095E-06 8.785E-03
>
> At SCF step   13, forces are converged : for the second time, max diff in force= 
>  2.095E-06 <
> toldff=  5.000E-06
>
> Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 
> -6.57776014E-06  sigma(3 2)=
> -5.54293797E-07 sigma(2 2)= -8.53946985E-07  sigma(3 1)= -6.89557430E-07 
> sigma(3 3)=
> -1.61907850E-05  sigma(2 1)=  5.35991018E-08
>
>
> =================================================================== Output 
> from 4.3.4:
>
>
> BROYDEN STEP NUMBER   0  
> ------------------------------------------------------
>
> iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor 
> ETOT  1  -103.32471084978
> -1.033E+02 2.127E-02 8.632E+03 1.680E-02 1.680E-02 ETOT  2  -104.12562438847  
>   -8.009E-01
> 1.530E-03 2.446E+03 3.814E-02 2.476E-02 ETOT  3  -104.20745411372    
> -8.183E-02 6.690E-04 1.035E+03
> 2.359E-02 4.159E-03 ETOT  4  -104.21078493797    -3.331E-03 4.973E-04 
> 6.342E+02 3.917E-03 5.070E-03
>  ETOT  5  -104.21337808341    -2.593E-03 1.595E-04 3.575E+02 4.301E-03 
> 2.059E-03 ETOT  6
> -104.21416278826    -7.847E-04 1.367E-04 1.921E+02 1.793E-03 2.562E-03 ETOT  
> 7  -104.21481396850
> -6.512E-04 5.310E-05 6.918E+01 3.013E-03 6.521E-04 ETOT  8  -104.21490540956  
>   -9.144E-05
> 6.084E-05 3.806E+01 1.845E-03 1.395E-03 ETOT  9  -104.21501090056    
> -1.055E-04 3.121E-05 2.228E+01
> 1.423E-03 4.956E-04 ETOT 10  -104.21502479132    -1.389E-05 3.793E-05 
> 1.484E+01 6.992E-04 6.874E-04
>  ETOT 11  -104.21504972643    -2.494E-05 1.938E-05 7.937E+00 6.810E-04 
> 3.750E-04 ETOT 12
> -104.21505613698    -6.411E-06 2.334E-05 4.396E+00 4.639E-04 4.756E-04 ETOT 
> 13  -104.21506544980
> -9.313E-06 1.121E-05 2.411E+00 4.637E-04 2.748E-04 ETOT 14  -104.21506803130  
>   -2.581E-06
> 1.339E-05 1.607E+00 2.464E-04 2.694E-04 ETOT 15  -104.21507045503    
> -2.424E-06 6.137E-06 9.673E-01
> 2.026E-04 2.175E-04 ETOT 16  -104.21507137709    -9.221E-07 7.303E-06 
> 5.660E-01 1.218E-04 1.920E-04
>  ETOT 17  -104.21507229970    -9.226E-07 3.228E-06 3.173E-01 1.370E-04 
> 1.770E-04 ETOT 18
> -104.21507270026    -4.006E-07 3.869E-06 2.090E-01 7.346E-05 1.320E-04 ETOT 
> 19  -104.21507297781
> -2.776E-07 1.675E-06 1.316E-01 6.095E-05 1.470E-04 ETOT 20  -104.21507311413  
>   -1.363E-07
> 2.023E-06 7.554E-02 3.786E-05 1.147E-04 ETOT 21  -104.21507322411    
> -1.100E-07 8.593E-07 4.112E-02
> 4.545E-05 1.312E-04 ETOT 22  -104.21507328351    -5.940E-08 1.050E-06 
> 2.749E-02 2.440E-05 1.103E-04
>  ETOT 23  -104.21507331700    -3.349E-08 4.414E-07 1.796E-02 1.875E-05 
> 1.179E-04 ETOT 24
> -104.21507333586    -1.886E-08 5.441E-07 9.867E-03 1.349E-05 1.054E-04 ETOT 
> 25  -104.21507334991
> -1.405E-08 2.258E-07 4.925E-03 1.659E-05 1.125E-04 ETOT 26  -104.21507335845  
>   -8.545E-09
> 2.813E-07 3.449E-03 9.071E-06 1.043E-04 ETOT 27  -104.21507336244    
> -3.991E-09 1.161E-07 2.336E-03
> 5.681E-06 1.069E-04 ETOT 28  -104.21507336488    -2.438E-09 1.457E-07 
> 1.186E-03 4.625E-06 1.023E-04
>  ETOT 29  -104.21507336665    -1.768E-09 5.953E-08 5.030E-04 6.306E-06 
> 1.052E-04 ETOT 30
> -104.21507336783    -1.180E-09 7.531E-08 3.839E-04 3.376E-06 1.021E-04 ETOT 
> 31  -104.21507336827
> -4.421E-10 3.070E-08 2.649E-04 1.611E-06 1.029E-04
>
> At SCF step   31, forces are converged : for the second time, max diff in force= 
>  1.611E-06 <
> toldff=  5.000E-06
>
> Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 
> -1.87953088E-06  sigma(3 2)=
> 1.02279390E-08 sigma(2 2)=  2.14799642E-06  sigma(3 1)= -1.26714478E-08 
> sigma(3 3)=  1.01824096E-07
> sigma(2 1)=  2.77632890E-07
>
> bonds : about to open file 
> /gpfs/NETHOME/proffess/scratch/alpSlab_out_TIM0_GEO Cartesian
> coordinates (bohr) -3.32856361228889E+00  1.74884705063742E+01  1.81525202698342E+00 
> -6.91276937597465E+00  1.58938818000488E+01 -7.18662848730252E-02 1.05650997667883E+01
> 1.82093254374198E+01 -2.24000577010489E+00 7.02541595081770E+00  
> 1.57522846208341E+01
> -1.39327618127880E+00 3.72058729877086E+00  1.72937153310123E+01  9.56919519695044E-01 
> -5.56524346439809E-02  1.54992880860247E+01 -2.21759361815659E-01 -7.36027542174855E+00
> 1.17653404234870E+01  1.19540295779591E+00 -3.53403353483015E+00  
> 9.90921362022689E+00
> 1.81168044459030E-01 -3.31089467293673E+00  6.06479256790017E+00  2.17326064305480E+00 
> -6.76559750466487E+00  3.90804813125584E+00  6.37877056505119E-01 -4.90308342707208E-01
> 1.17448368949340E+01 -2.37873056559605E+00 6.88211801808245E+00  
> 1.17734851431242E+01
> -3.21835478415860E+00 1.02004015202028E+01  9.68762433376328E+00 -1.27227701692382E+00 
> 1.06029131867280E+01  5.38706118723065E+00 -2.08546396687281E+00 7.09535471503412E+00
> 3.92836268719550E+00  4.81124273696351E-02 3.72037942889613E+00  
> 6.41694303295639E+00
> 1.17635451836598E+00 3.37758310820281E+00  9.93680362178214E+00 -1.34561728818131E+00 
> 1.36230356994383E-01  4.02681741877280E+00  4.91801226353006E-01 -6.72738724223698E+00
> -5.51233113264829E-02  2.43011221917737E+00 -3.23878272366629E+00 
> -1.94010623265159E+00
> 6.75029072298010E-01 1.96909463154594E-02  7.41339562337307E-02 -1.41109629872168E+00 
> 6.83927792662646E+00  4.40117216590260E-02  2.00324198278590E+00 1.03642029814911E+01
> -2.01416459983997E+00  4.98755418525836E-01 3.45373907139984E+00 
> -2.02595649091563E+00
> 2.77884227993120E-01 Cartesian forces (hart/bohr); max,rms= 1.02895E-04 3.77513E-05 (free atoms) 
> 7.40233181232339E-05  1.34443821080517E-05 -7.16325427310687E-05 -3.77754402541011E-05
> -4.84034976930188E-06 -9.02254038900619E-06 -9.70141833691060E-06 
> -9.15081951322719E-06
> 1.02894987597665E-04 3.56797575405604E-05 -6.08403347381781E-06 -4.01151300035090E-05 
> -6.58753906567723E-05  5.17032528845759E-06 -1.73063111230111E-05 1.62513574816298E-05
> 8.93123172539622E-06  2.54965656966447E-05 -2.05989787417010E-05  
> 2.77131191826039E-05
> -5.40551605731786E-05 -8.83429330567185E-06  1.20663989537450E-05 -3.43125470999682E-06 
> 8.29456931456705E-05 -5.19152631631943E-05 -6.33704488267934E-05 -2.28528508447230E-05
> -3.83304760256123E-06 -2.47977171491016E-05 -4.03118094148993E-05  
> 1.17377482282028E-05
> 1.48068493838628E-05 -6.63945917357683E-06  4.22814625915988E-06  3.34535246161219E-05 
> -1.22854744450468E-05 -1.54357255545692E-05  1.04949113515121E-05 1.40648942491587E-05
> 1.02400839206851E-06  8.86074246267484E-05 3.40471666444357E-05  
> 1.55404252546003E-05
> -1.64081387808823E-05 -5.26860469036006E-05 -4.18478905504445E-05  1.95427271244399E-05 
> -9.07266923360587E-06  9.68201999224944E-06 -5.30519980914098E-05 3.22010371730967E-06
> 4.11599791328534E-05  3.89160335724404E-05 -8.56047165935373E-05  
> 3.84534137827081E-06
> -1.93381889113325E-05 -1.43887793184995E-05  3.43348954351545E-06 -1.59064553316048E-05 
> 1.75418876565814E-05 -4.52227869323504E-06  8.78437605299737E-05 6.79857340407412E-05
> -3.31595660172015E-05 -5.93678419679268E-05 3.05701052274186E-05  
> 2.07753020219032E-05
> 1.42403367979923E-05 1.02973093959060E-05 -7.96294312352565E-06  
> 1.15066072914208E-05
>
> At the end of Broyden step  0, total energy= -1.04215073368272E+02 Ha.
>
>
> BROYDEN STEP NUMBER   1  
> ------------------------------------------------------
>
> iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor 
> ETOT  1  -104.21507345159
> -1.042E+02 1.590E-08 9.308E+00 8.835E-06 1.023E-04 ETOT  2  -104.21507346310  
>   -1.151E-08
> 8.226E-09 1.689E-02 2.032E-05 9.109E-05 ETOT  3  -104.21507346360    
> -5.048E-10 1.012E-08 6.439E-04
> 5.932E-06 9.458E-05 ETOT  4  -104.21507346371    -1.091E-10 4.247E-09 
> 1.549E-05 2.448E-06 9.298E-05
>  ETOT  5  -104.21507346374    -2.959E-11 5.232E-09 1.130E-06 1.179E-06 
> 9.390E-05
>
> At SCF step    5, forces are converged : for the second time, max diff in force= 
>  1.179E-06 <
> toldff=  5.000E-06
>
> Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 
> -1.89546005E-06  sigma(3 2)=
> 9.49677622E-09 sigma(2 2)=  2.13954072E-06  sigma(3 1)= -1.23895922E-08 
> sigma(3 3)=  1.13565517E-07
> sigma(2 1)=  2.76096100E-07
>
> bonds : about to open file 
> /gpfs/NETHOME/proffess/scratch/alpSlab_out_TIM1_GEO Cartesian
> coordinates (bohr) -3.32848518932250E+00  1.74884963715126E+01  1.81518405168202E+00 
> -6.91280275176664E+00  1.58938893804553E+01 -7.18716501720806E-02 1.05650944650182E+01
> 1.82093287073566E+01 -2.23989921787596E+00 7.02545603022351E+00  
> 1.57522909575569E+01
> -1.39331263916747E+00 3.72052582302847E+00  1.72937329220939E+01  9.56905870625254E-01 
> -5.56317836382280E-02  1.54993094380127E+01 -2.21730208008629E-01 -7.36029162107902E+00
> 1.17653805573625E+01  1.19535255987667E+00 -3.53403796947519E+00  
> 9.90923810738215E+00
> 1.81168270445654E-01 -3.31080732759531E+00  6.06475307339332E+00  2.17320092984730E+00 
> -6.76561595786744E+00  3.90805671896455E+00  6.37855916029303E-01 -4.90344254868352E-01
> 1.17448610534385E+01 -2.37871210150534E+00 6.88211577827155E+00  
> 1.17735017920268E+01
> -3.21831767339266E+00 1.02003936343766E+01  9.68762131879403E+00 -1.27226286477114E+00 
> 1.06029316512706E+01  5.38707463199535E+00 -2.08537170220685E+00 7.09539316184904E+00
> 3.92839064837706E+00  4.80996764721878E-02 3.72033114249749E+00  
> 6.41691360582215E+00
> 1.17637771833444E+00 3.37757843518185E+00  9.93682572455844E+00 -1.34566668293806E+00 
> 1.36237976746372E-01  4.02687099950824E+00  4.91843799627912E-01 -6.72746844730530E+00
> -5.51070452287966E-02  2.43009653822980E+00 -3.23879271279734E+00 
> -1.94009037840574E+00
> 6.75016823084012E-01 1.97128878513872E-02  7.41418547113455E-02 -1.41100479771981E+00 
> 6.83935031200877E+00  4.39909828493168E-02  2.00318627218527E+00 1.03642379512446E+01
> -2.01413140378164E+00  4.98773316103968E-01 3.45375376835750E+00 
> -2.02595203310245E+00
> 2.77899391841745E-01 Cartesian forces (hart/bohr); max,rms= 9.39034E-05 3.27601E-05 (free atoms) 
> 6.01168252352433E-05  1.25286289427461E-05 -6.85491816891856E-05 -2.70060117210374E-05
> -2.56668322634376E-06 -4.34537243412407E-06 -9.00483642965656E-06 
> -5.85410805024824E-06
> 9.39034478538916E-05 2.44063476205696E-05 -2.91722954847077E-06 -3.01897438051474E-05 
> -5.09280383147868E-05  2.77229482629241E-06 -1.94884565084872E-05 1.54348685283327E-05
> 4.11634928024789E-06  1.87481964636286E-05 -1.90307330894302E-05  
> 2.32396328113517E-05
> -5.08571962243793E-05 -9.79567007782755E-06  8.39291911272527E-06 -5.27110029106259E-07 
> 6.68848917343499E-05 -4.42171970347189E-05 -5.97666942228830E-05 -1.37200539669349E-05
> -4.71231564508111E-06 -1.78034947657709E-05 -3.69904738219661E-05  
> 1.28961035318623E-05
> 1.14624814367368E-05 -4.34228691690382E-06  1.93473648052450E-06  2.74460657916519E-05 
> -1.26126695915556E-05 -1.31913024672082E-05  1.10962664183310E-05 1.32818858569197E-05
> 4.51799415275836E-06  7.77803257391067E-05 2.46742305883846E-05  
> 1.24600138011636E-05
> -1.03821410011778E-05 -4.12791349603869E-05 -3.29848770540780E-05  1.55365064753085E-05 
> -1.29457066998168E-05  3.41613831343628E-06 -4.53283547377206E-05 6.99604398058464E-06
> 2.92195392786205E-05  3.04439518291405E-05 -7.24965812709515E-05  
> 4.90849033987316E-06
> -1.61958737796756E-05 -1.75638513704907E-05  5.62377791716112E-06 -1.31473774600211E-05 
> 1.66248780044997E-05  2.06553465715349E-07  8.46782041060159E-05 6.08508795228803E-05
> -2.83064968693461E-05 -5.70612868324646E-05 2.71198520955640E-05  
> 1.64010231018054E-05
> 1.01250753993738E-05 1.13253450644163E-05 -7.88398546078879E-06  
> 1.24217619769582E-05
>
> At the end of Broyden step  1, total energy= -1.04215073463739E+02 Ha.
>
>
> BROYDEN STEP NUMBER   2  
> ------------------------------------------------------
>
> iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor 
> ETOT  1  -104.21507313021
> -1.042E+02 3.141E-09 2.184E+01 5.752E-05 1.334E-04 ETOT  2  -104.21507376173  
>   -6.315E-07
> 1.099E-09 2.030E-02 1.267E-04 6.504E-05 ETOT  3  -104.21507378822    
> -2.649E-08 4.462E-10 8.003E-04
> 3.658E-05 7.522E-05 ETOT  4  -104.21507379676    -8.537E-09 5.260E-10 
> 9.629E-05 1.673E-05 6.658E-05
>  ETOT  5  -104.21507379740    -6.406E-10 1.916E-10 6.830E-05 8.288E-06 
> 7.035E-05 ETOT  6
> -104.21507379822    -8.259E-10 2.570E-10 3.050E-05 4.440E-06 6.839E-05 ETOT  
> 7  -104.21507379827
> -4.465E-11 1.012E-10 2.139E-05 1.162E-06 6.884E-05
>
> At SCF step    7, forces are converged : for the second time, max diff in force= 
>  1.162E-06 <
> toldff=  5.000E-06
>
> Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 
> -2.00334536E-06  sigma(3 2)=
> -1.23344692E-11 sigma(2 2)=  2.07870717E-06  sigma(3 1)= -1.20667700E-08 
> sigma(3 3)=
> 7.41966063E-08  sigma(2 1)=  2.66370841E-07 6.83988314987082E+00  
> 4.38597507164795E-02
> 2.00275051810825E+00 1.03644953220996E+01 -2.01389535699990E+00  4.98885786008642E-01 
> 3.45388077588089E+00 -2.02591521179575E+00  2.78027977556415E-01 Cartesian forces (hart/bohr);
> max,rms= 6.88424E-05 2.49536E-05 (free atoms) -3.07831296145204E-05  
> 8.15613546824983E-06
> -5.01591799467753E-05 4.04232686352055E-05  1.41261788148313E-05  2.27885045286049E-05 
> -5.07288433580471E-06  8.83737398573529E-06  4.01241800590037E-05 -4.44851480864821E-05
> 1.41581462525630E-05  2.57968567549463E-05 4.48553365316447E-05 
> -1.16505490861451E-05
> -3.28642183424481E-05 8.83526217175548E-06 -2.66395229832875E-05 -2.70717838125935E-05 
> -5.69413639626426E-06 -7.49588799269876E-06 -2.88593723761642E-05 -1.22267350145821E-05
> -1.25496351822449E-05  1.40915444304225E-05 -3.82124056731918E-05  
> 9.08898785059718E-06
> -3.94125820756687E-05 4.09392462127679E-05 -9.87046114927249E-06  2.50318933961662E-05 
> -1.17159765923510E-05  1.49904353073134E-05  2.23380570679827E-06 6.72540026073500E-06
> -1.25771604464677E-05  3.75629436546836E-06 -1.67761580371003E-05  
> 1.54155839170214E-06
> 8.06502870834506E-06 5.00584157684083E-06  2.69197341649201E-05  1.68856949286979E-05 
> -3.18451435163198E-05 -7.77440557262291E-06  2.61570897066386E-05 3.35479275907510E-05
> 2.75251509358134E-05 -1.46387271427981E-05 -3.80464393545151E-05 
> -3.35476953236096E-05
> -2.11853037783249E-06 3.20374711109816E-05 -4.66497083640443E-05 -2.11263697707889E-05 
> 1.82588966419112E-05  1.07297133217670E-05 -1.75834340785978E-07 -3.42865972914916E-05
> 2.14213941212705E-05  5.63088270684245E-06 9.37417697029708E-06  
> 2.37010357030858E-05
> 6.88424314122900E-05 9.56884216934876E-06  5.14807152060232E-06 -4.50102184592882E-05 
> 3.94926138462129E-06 -1.22116523757011E-05 -1.60377217302116E-05 1.56238226557628E-05
> -5.37723736235684E-06  1.80703316711308E-05
>
> At the end of Broyden step  2, total energy= -1.04215073798268E+02 Ha.
>
>
> bonds : about to open file 
> /gpfs/NETHOME/proffess/scratch/alpSlab-check2_out_TIM1_GEO Cartesian
> coordinates (bohr) -1.46166155676466E+01 -6.63744961831149E-02  8.34273602437895E+00 
> -1.84371430189634E+01  9.84923437456853E-02  2.05446948509392E+00
>
>
> 4.21175335370088E-02  2.86431105570517E-02  8.43405281373580E+00 
> -7.45499054424337E+00
> -6.06057329612508E-03  8.33093806971725E+0 -1.10127171330154E+01  
> 1.25383992558332E-01
> 2.26354148353828E+00 -3.54709019035643E+00 -1.34849453232922E-02  2.01707920436331E+00 
> -1.83015612181457E+01 -2.84717500983142E-01  1.48687474706340E+01 -1.10361062870546E+01
> 3.24616720508464E-02  1.49211709948611E+01 -1.46947557613062E+01 
> -5.88551357573302E-02
> 2.11110947874320E+01 -3.64888659240985E+00  7.13347984354972E-02  1.48036713834425E+01 
> 4.70743610254373E-02 -4.40856885951108E-02  2.12842075672503E+01 -7.41985803911987E+00
> -4.73148876250250E-02  2.11463088868378E+01 -1.46822507484148E+01  
> 2.31510142523498E-02
> 1.26229870252175E+01 -1.83038870940012E+01  5.05593408308162E-01  6.28162465985205E+00 
> -7.37773314983351E+00 -2.87285895769501E-02  1.26467047616001E+01 -1.10451047311241E+01
> -1.21847184337709E+00  6.32587979405703E+00 -3.65638714138267E+00 
> -1.34213648467197E-01
> 6.28974746462250E+00 3.98243797000957E-02 -1.18207222739586E+00  6.54858261949379E-03 
> -1.46785394446403E+01  4.02701557695571E-01  9.25857830596589E-03 -7.33243391081678E+00
> 4.69512998971657E-01  2.00060203344982E-02 -1.83541821725632E+01  
> 7.39556547944659E-01
> 1.90095235272227E+01 -1.10280106001793E+01 -9.55611057352507E-01  1.90667644033855E+01 
> -3.65817181091472E+00 -3.40240026216497E-01  1.90941457871908E+01 7.40798687110564E-02
> 3.84257855485101E-03  1.26765862874710E+01 Cartesian forces (hart/bohr); 
> max,rms= 8.78474E-03
> 3.22912E-03 (free atoms) -2.59385347668069E-03  2.37841266298570E-04  5.35186034844111E-03 
> 6.98172129986722E-03 -2.11870968679203E-03 -5.27813103005066E-04 -2.25263306714062E-03
> 4.75737044058777E-05 -3.85698300458240E-04 5.43621321542334E-03 
> -1.47542997544092E-03
> 6.09172919990608E-03 5.53321867689167E-04 -2.17861755209368E-03 -7.34265631417812E-03 
> -6.94146693128211E-03 -7.68410404316525E-04  1.62889309306984E-03 1.81265864827311E-03
> 5.31262969395990E-03 -1.93929287225159E-03 6.03331002492902E-04 
> -3.31208266903802E-03
> -8.78473926113161E-03 2.11225678665066E-04  2.33287906520920E-03  4.87961451473484E-03 
> -1.79777461928097E-03 -1.91664445687737E-03  4.16094461296318E-04 -1.64242017731538E-03
> -1.87279903327377E-04 -7.90736776342867E-03 4.44957918770411E-03  
> 2.70132157082027E-04
> 3.91268364273007E-03 3.84688317708245E-03  2.75415776646367E-04  3.48801306905679E-03 
> -9.49064931145512E-04  3.57545705056636E-03  6.18229051708222E-04 1.12110796949684E-03
> 2.60978126100441E-03  3.18542345198494E-04 3.47230599446853E-03 
> -2.28026937885281E-03
> -2.93236517317113E-03 -2.91980327265041E-03  1.00713705255481E-03  8.22735171710625E-04 
> -7.04696998366211E-04 -3.85797291174867E-03 -1.18878798366430E-03 6.33914481617850E-04
> 1.67785615640221E-03 -1.99304322240392E-03 -6.77006013095356E-04  
> 2.87391382349280E-03
> 9.25413955579350E-04 1.63487732567776E-04  1.62133299791010E-03  4.96758912536033E-03 
> -2.78799398288075E-03 -3.38778612192662E-03 -2.59456175930831E-04 5.88446035703236E-04
> 6.72981352498301E-04 -1.76520437409987E-03 -6.60748282121359E-03 
> -1.03172829761690E-03
> 1.60502656493129E-03
>
> At the end of Broyden step  1, total energy= -1.04196165726349E+02 Ha.