
.Version 9.0.0 of ABINIT 
.(MPI version, prepared for a x86_64_linux_gnu9.2 computer) 

.Copyright (C) 1998-2020 ABINIT group . 
 ABINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
 Please read https://docs.abinit.org/theory/acknowledgments for suggested
 acknowledgments of the ABINIT effort.
 For more information, see https://www.abinit.org .

.Starting date : Mon 24 Feb 2020.
- ( at 16h15 )
  
- input  file    -> /home/gmatteo/git_repos/abinit/_abiref_gnu9.2_openmpi/tests/Test_suite/v1_t11-t12-t13-t14-t15-t16-t17-t18-t19-t20/t20.in
- output file    -> t20.out
- root for input  files -> t11o
- root for output files -> t20o


 Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
 Values of the parameters that define the memory need of the present run
     intxc =       0    ionmov =       0      iscf =       7    lmnmax =       1
     lnmax =       1     mgfft =      64  mpssoang =       1    mqgrid =    3184
     natom =       1  nloc_mem =       1    nspden =       1   nspinor =       1
    nsppol =       1      nsym =       8    n1xccc =       0    ntypat =       1
    occopt =       1   xclevel =       2
-    mband =           1        mffmem =           1         mkmem =           1
       mpw =       16869          nfft =      262144          nkpt =           1
================================================================================
P This job should need less than                      80.960 Mbytes of memory.
P Max. in XC chain
P            3 blocks of mpw  integer numbers, for      0.193 Mbytes.
P            2 blocks of mpw  real(dp)  numbers, for      0.257 Mbytes.
P            2 blocks of nfft integer numbers, for      2.000 Mbytes.
P           39 blocks of nfft real(dp)  numbers, for     78.000 Mbytes.
P              Additional     real(dp)  numbers, for      0.278 Mbytes.
P              With residue estimated to be             0.231 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f                73.724 Mbytes.
P Main chain + nonlop.f + opernl.f     65.660 Mbytes.
P XC chain                             80.960 Mbytes.
P mkrho chain                          61.343 Mbytes.
P fourdp chain                         61.086 Mbytes.
- parallel k-point chain               56.834 Mbytes.
P newvtr chain                         60.834 Mbytes.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.259 Mbytes ; DEN or POT disk file :      2.002 Mbytes.
================================================================================

--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values                                      
-   iomode0 =  0 , fftalg0 =312 , wfoptalg0 =  0
-
- outvars: echo of global parameters not present in the input file              
-  max_nthreads =    0
-
 -outvars: echo values of preprocessed input variables --------
            acell      5.0000000000E+00  5.0000000000E+00  5.0000000000E+00 Bohr
              amu      4.00260200E+00
           diemac      1.00000000E+00
           diemix      5.00000000E-01
             ecut      2.00000000E+02 Hartree
-          fftalg         312
           irdwfk           1
              ixc          12
              kpt      2.50000000E-01  2.50000000E-01  2.50000000E-01
           kptopt           0
P           mkmem           1
            natom           1
            nband           1
            ngfft          64      64      64
             nkpt           1
            nline           2
            nstep           2
             nsym           8
           ntypat           1
              occ      2.000000
           prtvol          10
          spgroup          47
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0  1  0   0  0  1
                       1  0  0   0 -1  0   0  0  1      -1  0  0   0 -1  0   0  0  1
                       1  0  0   0  1  0   0  0 -1      -1  0  0   0  1  0   0  0 -1
                       1  0  0   0 -1  0   0  0 -1      -1  0  0   0 -1  0   0  0 -1
           tolwfr      1.00000000E-14
            typat      1
            znucl        2.00000

================================================================================

 chkinp: Checking input parameters for consistency.

================================================================================
== DATASET  1 ==================================================================
-   mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)


--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
cutoff_energies: {ecut: 200.0, pawecutdg:  -1.0, }
electrons: {nelect:   2.00000000E+00, charge:   0.00000000E+00, occopt:   1.00000000E+00, tsmear:   1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...

 Exchange-correlation functional for the present dataset will be:
  GGA: x-only Perdew-Burke-Ernzerhof functional - ixc=12
 Citation for XC functional:
  J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  5.0000000  0.0000000  0.0000000  G(1)=  0.2000000  0.0000000  0.0000000
 R(2)=  0.0000000  5.0000000  0.0000000  G(2)=  0.0000000  0.2000000  0.0000000
 R(3)=  0.0000000  0.0000000  5.0000000  G(3)=  0.0000000  0.0000000  0.2000000
 Unit cell volume ucvol=  1.2500000E+02 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  64  64  64
         ecut(hartree)=    200.000   => boxcut(ratio)=   2.01062

--- Pseudopotential description ------------------------------------------------
- pspini: atom type   1  psp file is /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/02he.bare
- pspatm: opening atomic psp file    /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter  Wed May  8 14:27:44 EDT 1996
-  2.00000   2.00000    960508                znucl, zion, pspdat
    2    1    0    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
 rloc=   0.0010000
  cc1=   0.0000000; cc2=   0.0000000; cc3=   0.0000000; cc4=   0.0000000
  rrs=   0.0000000; h1s=   0.0000000; h2s=   0.0000000
  rrp=   0.0000000; h1p=   0.0000000
-  Local part computed in reciprocal space.

 pspatm : COMMENT -
  the projectors are not normalized,
  so that the KB energies are not consistent with 
  definition in PRB44, 8503 (1991). 
  However, this does not influence the results obtained hereafter.
  pspatm : epsatm=    0.00001257
         --- l  ekb(1:nproj) -->
 pspatm: atomic psp has been read  and splines computed

   2.51327412E-05                                ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file t11o_WFK
P newkpt: treating      1 bands with npw=   16869 for ikpt=   1 by node    0
_setup2: Arith. and geom. avg. npw (full set) are   16869.000   16869.000

================================================================================

--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...

     iter   Etot(hartree)      deltaE(h)  residm     vres2

 ETOT  1  -2.8439350280744    -2.844E+00 8.726E-06 2.321E+01

 prteigrs : about to open file t20o_EIG
 Fermi (or HOMO) energy (hartree) =  -0.52053   Average Vxc (hartree)=  -0.16802
 Eigenvalues (hartree) for nkpt=   1  k points:
 kpt#   1, nband=  1, wtk=  1.00000, kpt=  0.2500  0.2500  0.2500 (reduced coord)
  -0.52053

 ETOT  2  -2.8440405475431    -1.055E-04 3.806E-07 3.883E+00

 prteigrs : about to open file t20o_EIG
 Fermi (or HOMO) energy (hartree) =  -0.51203   Average Vxc (hartree)=  -0.16805
 Eigenvalues (hartree) for nkpt=   1  k points:
 kpt#   1, nband=  1, wtk=  1.00000, kpt=  0.2500  0.2500  0.2500 (reduced coord)
  -0.51203

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  5.54045541E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  5.54045535E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  5.54045533E-05  sigma(2 1)=  0.00000000E+00


 scprqt:  WARNING -
  nstep=    2 was not enough SCF cycles to converge;
  maximum residual=  3.806E-07 exceeds tolwfr=  1.000E-14


--- !ResultsGS
iteration_state: {dtset: 1, }
comment   : Summary of ground state results
lattice_vectors:
- [  5.0000000,   0.0000000,   0.0000000, ]
- [  0.0000000,   5.0000000,   0.0000000, ]
- [  0.0000000,   0.0000000,   5.0000000, ]
lattice_lengths: [   5.00000,    5.00000,    5.00000, ]
lattice_angles: [ 90.000,  90.000,  90.000, ] # degrees, (23, 13, 12)
lattice_volume:   1.2500000E+02
convergence: {deltae: -1.055E-04, res2:  3.883E+00, residm:  3.806E-07, diffor: null, }
etotal    :  -2.84404055E+00
entropy   :   0.00000000E+00
fermie    :  -5.12027271E-01
cartesian_stress_tensor: # hartree/bohr^3
- [  5.54045541E-05,   0.00000000E+00,   0.00000000E+00, ]
- [  0.00000000E+00,   5.54045535E-05,   0.00000000E+00, ]
- [  0.00000000E+00,   0.00000000E+00,   5.54045533E-05, ]
pressure_GPa:  -1.6301E+00
xred      :
- [  0.0000E+00,   0.0000E+00,   0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00,  -0.00000000E+00,  -0.00000000E+00, ]
force_length_stats: {min:   0.00000000E+00, max:   0.00000000E+00, mean:   0.00000000E+00, }
...

 Integrated electronic density in atomic spheres:
 ------------------------------------------------
 Atom  Sphere_radius  Integrated_density
    1        2.00000          1.87263397
================================================================================

 ----iterations are completed or convergence reached----

 Mean square residual over all n,k,spin=   38.056E-08; max=  38.056E-08
   0.2500  0.2500  0.2500    1  3.80556E-07 kpt; spin; max resid(k); each band:
  3.81E-07
 reduced coordinates (array xred) for    1 atoms
       0.000000000000      0.000000000000      0.000000000000
 rms dE/dt=  0.0000E+00; max dE/dt=  0.0000E+00; dE/dt below (all hartree)
    1       0.000000000000      0.000000000000      0.000000000000

 cartesian coordinates (angstrom) at end:
    1      0.00000000000000     0.00000000000000     0.00000000000000

 cartesian forces (hartree/bohr) at end:
    1     -0.00000000000000    -0.00000000000000    -0.00000000000000
 frms,max,avg= 0.0000000E+00 0.0000000E+00   0.000E+00  0.000E+00  0.000E+00 h/b

 cartesian forces (eV/Angstrom) at end:
    1     -0.00000000000000    -0.00000000000000    -0.00000000000000
 frms,max,avg= 0.0000000E+00 0.0000000E+00   0.000E+00  0.000E+00  0.000E+00 e/A
 length scales=  5.000000000000  5.000000000000  5.000000000000 bohr
              =  2.645886042950  2.645886042950  2.645886042950 angstroms
 prteigrs : about to open file t20o_EIG
 Fermi (or HOMO) energy (hartree) =  -0.51203   Average Vxc (hartree)=  -0.16805
 Eigenvalues (hartree) for nkpt=   1  k points:
 kpt#   1, nband=  1, wtk=  1.00000, kpt=  0.2500  0.2500  0.2500 (reduced coord)
  -0.51203
 Total charge density [el/Bohr^3]
      Maximum=    2.7713E+00  at reduced coord.    0.0000    0.0000    0.0000
 Next maximum=    2.5362E+00  at reduced coord.    0.0000    0.9844    0.0000
      Minimum=    8.5015E-05  at reduced coord.    0.5000    0.5000    0.5000
 Next minimum=    8.5294E-05  at reduced coord.    0.5000    0.5000    0.4844
   Integrated=    2.0000E+00

--- !EnergyTerms
iteration_state     : {dtset: 1, }
comment             : Components of total free energy in Hartree
kinetic             :  2.82319419316458E+00
hartree             :  9.63445680491061E-01
xc                  : -9.99891574441740E-01
Ewald energy        : -1.13491899179226E+00
psp_core            :  2.01061929829747E-07
local_psp           : -4.49587005602666E+00
non_local_psp       :  0.00000000000000E+00
total_energy        : -2.84404054754310E+00
total_energy_eV     : -7.73902790525999E+01
band_energy         : -1.02405454198786E+00
...


          ===> extra information on forces <===
 ewald contribution to reduced grads
    1       0.000000000000     -0.000000000000     -0.000000000000
 nonlocal contribution to red. grads
    1       0.000000000000      0.000000000000      0.000000000000
 local psp contribution to red. grads
    1       0.000000000000      0.000000000000      0.000000000000
 residual contribution to red. grads
    1       0.000000000000      0.000000000000      0.000000000000

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  5.54045541E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  5.54045535E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  5.54045533E-05  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -1.6301E+00 GPa]
- sigma(1 1)=  1.63005798E+00  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  1.63005797E+00  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  1.63005796E+00  sigma(2 1)=  0.00000000E+00

== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
            acell      5.0000000000E+00  5.0000000000E+00  5.0000000000E+00 Bohr
              amu      4.00260200E+00
           diemac      1.00000000E+00
           diemix      5.00000000E-01
             ecut      2.00000000E+02 Hartree
           etotal     -2.8440405475E+00
            fcart     -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-          fftalg         312
           irdwfk           1
              ixc          12
              kpt      2.50000000E-01  2.50000000E-01  2.50000000E-01
           kptopt           0
P           mkmem           1
            natom           1
            nband           1
            ngfft          64      64      64
             nkpt           1
            nline           2
            nstep           2
             nsym           8
           ntypat           1
              occ      2.000000
           prtvol          10
          spgroup          47
           strten      5.5404554073E-05  5.5404553490E-05  5.5404553344E-05
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0  1  0   0  0  1
                       1  0  0   0 -1  0   0  0  1      -1  0  0   0 -1  0   0  0  1
                       1  0  0   0  1  0   0  0 -1      -1  0  0   0  1  0   0  0 -1
                       1  0  0   0 -1  0   0  0 -1      -1  0  0   0 -1  0   0  0 -1
           tolwfr      1.00000000E-14
            typat      1
            znucl        2.00000

================================================================================


- Timing analysis has been suppressed with timopt=0



================================================================================

 Suggested references for the acknowledgment of ABINIT usage.

 The users of ABINIT have little formal obligations with respect to the ABINIT group
 (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
 However, it is common practice in the scientific literature,
 to acknowledge the efforts of people that have made the research possible.
 In this spirit, please find below suggested citations of work written by ABINIT developers,
 corresponding to implementations inside of ABINIT that you have used in the present run.
 Note also that it will be of great value to readers of publications presenting these results,
 to read papers enabling them to understand the theoretical formalism and details
 of the ABINIT implementation.
 For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm. 
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm. 
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- [3] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm. 
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- And optionally:
-
- [4] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Comment: the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/sites/default/files/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenschaftverlag,
- the licence allows the authors to put it on the Web).
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2005
-
- Proc.   0 individual time (sec): cpu=          0.7  wall=          0.8

================================================================================

 Calculation completed.
.Delivered   5 WARNINGs and   6 COMMENTs to log file.
+Overall time at end (sec) : cpu=          0.7  wall=          0.8
