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Viewing changes to tests/bigdft/Refs/t22.out

  • Committer: gonze
  • Date: 2012-08-10 04:30:48 UTC
  • Revision ID: gonze@testf.pcpm.ucl.ac.be-20120810043048-4rpabwuhdfjt0byy
Final ordering of echo of input variables and results, and associated update of refs files
modified:
  src/57_iovars/outvar1.F90
  src/57_iovars/outvars.F90
  tests/atompaw/Refs/t02.out
  tests/bigdft/Refs/t01.out
  tests/bigdft/Refs/t02.out
  tests/bigdft/Refs/t03.out
  tests/bigdft/Refs/t04.out
  tests/bigdft/Refs/t05.out
  tests/bigdft/Refs/t06.out
  tests/bigdft/Refs/t07.out
  tests/bigdft/Refs/t09.out
  tests/bigdft/Refs/t10.out
  tests/bigdft/Refs/t11.out
  tests/bigdft/Refs/t12.out
  tests/bigdft/Refs/t13.out
  tests/bigdft/Refs/t14.out
  tests/bigdft/Refs/t16.out
  tests/bigdft/Refs/t17.out
  tests/bigdft/Refs/t18.out
  tests/bigdft/Refs/t20.out
  tests/bigdft/Refs/t21.out
  tests/bigdft/Refs/t22.out
  tests/etsf_io/Refs/t01.out
  tests/etsf_io/Refs/t02.out
  tests/etsf_io/Refs/t04.out
  tests/etsf_io/Refs/t09.out
  tests/etsf_io/Refs/t21.out
  tests/fast/Refs/t30.out
  tests/fox/Refs/t01.out
  tests/fox/Refs/t02.out
  tests/gpu/Refs/t02.out
  tests/gpu/Refs/t03.out
  tests/gpu/Refs/t04.out
  tests/libxc/Refs/t01.out
  tests/libxc/Refs/t02.out
  tests/libxc/Refs/t03.out
  tests/libxc/Refs/t04.out
  tests/libxc/Refs/t05.out
  tests/libxc/Refs/t06.out
  tests/libxc/Refs/t07.out
  tests/libxc/Refs/t08.out
  tests/libxc/Refs/t09.out
  tests/libxc/Refs/t10.out
  tests/libxc/Refs/t13.out
  tests/libxc/Refs/t17.out
  tests/libxc/Refs/t18.out
  tests/libxc/Refs/t19.out
  tests/libxc/Refs/t21.out
  tests/libxc/Refs/t22.out
  tests/libxc/Refs/t41.out
  tests/tutoplugs/Refs/tw90_1.out
  tests/tutoplugs/Refs/tw90_2.out
  tests/tutoplugs/Refs/tw90_3.out
  tests/tutoplugs/Refs/tw90_4.out
  tests/tutorespfn/Refs/telast_1.out
  tests/tutorespfn/Refs/telast_2.out
  tests/tutorespfn/Refs/telast_3.out
  tests/tutorespfn/Refs/telast_4.out
  tests/tutorespfn/Refs/telast_5.out
  tests/tutorespfn/Refs/telast_6.out
  tests/tutorespfn/Refs/telphon_1.out
  tests/tutorespfn/Refs/telphon_3.out
  tests/tutorespfn/Refs/telphon_4.out
  tests/tutorespfn/Refs/telphon_5.out
  tests/tutorespfn/Refs/telphon_6.out
  tests/tutorespfn/Refs/tffield_1.out
  tests/tutorespfn/Refs/tffield_2.out
  tests/tutorespfn/Refs/tffield_3.out
  tests/tutorespfn/Refs/tffield_4.out
  tests/tutorespfn/Refs/tffield_5.out
  tests/tutorespfn/Refs/tffield_6.out
  tests/tutorespfn/Refs/tnlo_1.out
  tests/tutorespfn/Refs/tnlo_10.out
  tests/tutorespfn/Refs/tnlo_11.out
  tests/tutorespfn/Refs/tnlo_2.out
  tests/tutorespfn/Refs/tnlo_3.out
  tests/tutorespfn/Refs/tnlo_5.out
  tests/tutorespfn/Refs/tnlo_7.out
  tests/tutorespfn/Refs/tnlo_8.out
  tests/tutorespfn/Refs/tnlo_9.out
  tests/tutorespfn/Refs/toptic_1.out
  tests/tutorespfn/Refs/toptic_3.out
  tests/tutorespfn/Refs/trf1_1.out
  tests/tutorespfn/Refs/trf1_2.out
  tests/tutorespfn/Refs/trf1_3.out
  tests/tutorespfn/Refs/trf1_4.out
  tests/tutorespfn/Refs/trf1_5.out
  tests/tutorespfn/Refs/trf1_6.out
  tests/tutorespfn/Refs/trf2_1.out
  tests/tutorespfn/Refs/trf2_2.out
  tests/tutorespfn/Refs/trf2_4.out
  tests/tutorespfn/Refs/trf2_5.out
  tests/tutorespfn/Refs/trf2_7.out
  tests/tutorial/Refs/t11.out
  tests/tutorial/Refs/t12.out
  tests/tutorial/Refs/t13.out
  tests/tutorial/Refs/t14.out
  tests/tutorial/Refs/t15.out
  tests/tutorial/Refs/t21.out
  tests/tutorial/Refs/t22.out
  tests/tutorial/Refs/t23.out
  tests/tutorial/Refs/t24.out
  tests/tutorial/Refs/t25.out
  tests/tutorial/Refs/t31.out
  tests/tutorial/Refs/t32.out
  tests/tutorial/Refs/t33.out
  tests/tutorial/Refs/t34.out
  tests/tutorial/Refs/t35.out
  tests/tutorial/Refs/t41.out
  tests/tutorial/Refs/t42.out
  tests/tutorial/Refs/t43.out
  tests/tutorial/Refs/t44.out
  tests/tutorial/Refs/t45.out
  tests/tutorial/Refs/t46.out
  tests/tutorial/Refs/t47.out
  tests/tutorial/Refs/t48.out
  tests/tutorial/Refs/tbs_1.out
  tests/tutorial/Refs/tbs_2.out
  tests/tutorial/Refs/tbs_3.out
  tests/tutorial/Refs/tbs_4.out
  tests/tutorial/Refs/tgw1_1.out
  tests/tutorial/Refs/tgw1_2.out
  tests/tutorial/Refs/tgw1_3.out
  tests/tutorial/Refs/tgw1_4.out
  tests/tutorial/Refs/tgw1_5.out
  tests/tutorial/Refs/tgw1_6.out
  tests/tutorial/Refs/tgw1_7.out
  tests/tutorial/Refs/tgw1_8.out
  tests/tutorial/Refs/tgw1_9.out
  tests/tutorial/Refs/tgw2_1.out
  tests/tutorial/Refs/tgw2_2.out
  tests/tutorial/Refs/tgw2_3.out
  tests/tutorial/Refs/tgw2_4.out
  tests/tutorial/Refs/tldau_1.out
  tests/tutorial/Refs/tldau_2.out
  tests/tutorial/Refs/tldau_3.out
  tests/tutorial/Refs/tldau_4.out
  tests/tutorial/Refs/tparal_1.out
  tests/tutorial/Refs/tparal_2.out
  tests/tutorial/Refs/tpaw1_1.out
  tests/tutorial/Refs/tpaw1_2.out
  tests/tutorial/Refs/tpaw1_3.out
  tests/tutorial/Refs/tpaw1_4.out
  tests/tutorial/Refs/tpaw1_5.out
  tests/tutorial/Refs/tspin_1.out
  tests/tutorial/Refs/tspin_2.out
  tests/tutorial/Refs/tspin_3.out
  tests/tutorial/Refs/tspin_5.out
  tests/tutorial/Refs/ttddft_1.out
  tests/v1/Refs/t05.out
  tests/v1/Refs/t87.out
  tests/v1/Refs/t88.out
  tests/v1/Refs/t89.out
  tests/v1/Refs/t96.out
  tests/v2/Refs/t01.out
  tests/v2/Refs/t02.out
  tests/v2/Refs/t03.out
  tests/v2/Refs/t04.out
  tests/v2/Refs/t05.out
  tests/v2/Refs/t06.out
  tests/v2/Refs/t07.out
  tests/v2/Refs/t08.out
  tests/v2/Refs/t09.out
  tests/v2/Refs/t11.out
  tests/v2/Refs/t12.out
  tests/v2/Refs/t13.out
  tests/v2/Refs/t15.out
  tests/v2/Refs/t16.out
  tests/v2/Refs/t17.out
  tests/v2/Refs/t18.out
  tests/v2/Refs/t19.out
  tests/v2/Refs/t20.out
  tests/v2/Refs/t21.out
  tests/v2/Refs/t22.out
  tests/v2/Refs/t24.out
  tests/v2/Refs/t25.out
  tests/v2/Refs/t26.out
  tests/v2/Refs/t28.out
  tests/v2/Refs/t29.out
  tests/v2/Refs/t30.out
  tests/v2/Refs/t32.out
  tests/v2/Refs/t33.out
  tests/v2/Refs/t34.out
  tests/v2/Refs/t35.out
  tests/v2/Refs/t36.out
  tests/v2/Refs/t37.out
  tests/v2/Refs/t38.out
  tests/v2/Refs/t39.out
  tests/v2/Refs/t40.out
  tests/v2/Refs/t41.out
  tests/v2/Refs/t42.out
  tests/v2/Refs/t43.out
  tests/v2/Refs/t44.out
  tests/v2/Refs/t45.out
  tests/v2/Refs/t46.out
  tests/v2/Refs/t47.out
  tests/v2/Refs/t48.out
  tests/v2/Refs/t49.out
  tests/v2/Refs/t50.out
  tests/v2/Refs/t51.out
  tests/v2/Refs/t52.out
  tests/v2/Refs/t53.out
  tests/v2/Refs/t54.out
  tests/v2/Refs/t55.out
  tests/v2/Refs/t56.out
  tests/v2/Refs/t57.out
  tests/v2/Refs/t58.out
  tests/v2/Refs/t59.out
  tests/v2/Refs/t60.out
  tests/v2/Refs/t61.out
  tests/v2/Refs/t62.out
  tests/v2/Refs/t63.out
  tests/v2/Refs/t64.out
  tests/v2/Refs/t65.out
  tests/v2/Refs/t66.out
  tests/v2/Refs/t67.out
  tests/v2/Refs/t68.out
  tests/v2/Refs/t69.out
  tests/v2/Refs/t70.out
  tests/v2/Refs/t71.out
  tests/v2/Refs/t72.out
  tests/v2/Refs/t73.out
  tests/v2/Refs/t74.out
  tests/v2/Refs/t75.out
  tests/v2/Refs/t76.out
  tests/v2/Refs/t80.out
  tests/v2/Refs/t83.out
  tests/v2/Refs/t84.out
  tests/v2/Refs/t85.out
  tests/v2/Refs/t86.out
  tests/v2/Refs/t87.out
  tests/v2/Refs/t88.out
  tests/v2/Refs/t90.out
  tests/v2/Refs/t91.out
  tests/v2/Refs/t92.out
  tests/v2/Refs/t93.out
  tests/v2/Refs/t94.out
  tests/v2/Refs/t95.out
  tests/v2/Refs/t96.out
  tests/v2/Refs/t97.out
  tests/v2/Refs/t98.out
  tests/v2/Refs/t99.out
  tests/v3/Refs/t01.out
  tests/v3/Refs/t02.out
  tests/v3/Refs/t06.out
  tests/v3/Refs/t07.out
  tests/v3/Refs/t08.out
  tests/v3/Refs/t09.out
  tests/v3/Refs/t10.out
  tests/v3/Refs/t11.out
  tests/v3/Refs/t12.out
  tests/v3/Refs/t13.out
  tests/v3/Refs/t14.out
  tests/v3/Refs/t15.out
  tests/v3/Refs/t16.out
  tests/v3/Refs/t17.out
  tests/v3/Refs/t18.out
  tests/v3/Refs/t19.out
  tests/v3/Refs/t20.out
  tests/v3/Refs/t21.out
  tests/v3/Refs/t22.out
  tests/v3/Refs/t23.out
  tests/v3/Refs/t24.out
  tests/v3/Refs/t25.out
  tests/v3/Refs/t26.out
  tests/v3/Refs/t27.out
  tests/v3/Refs/t28.out
  tests/v3/Refs/t29.out
  tests/v3/Refs/t30.out
  tests/v3/Refs/t31.out
  tests/v3/Refs/t32.out
  tests/v3/Refs/t33.out
  tests/v3/Refs/t34.out
  tests/v3/Refs/t35.out
  tests/v3/Refs/t36.out
  tests/v3/Refs/t37.out
  tests/v3/Refs/t38.out
  tests/v3/Refs/t39.out
  tests/v3/Refs/t40.out
  tests/v3/Refs/t42.out
  tests/v3/Refs/t43.out
  tests/v3/Refs/t45.out
  tests/v3/Refs/t46.out
  tests/v3/Refs/t47.out
  tests/v3/Refs/t48.out
  tests/v3/Refs/t49.out
  tests/v3/Refs/t50.out
  tests/v3/Refs/t51.out
  tests/v3/Refs/t52.out
  tests/v3/Refs/t53.out
  tests/v3/Refs/t54.out
  tests/v3/Refs/t55.out
  tests/v3/Refs/t56.out
  tests/v3/Refs/t57.out
  tests/v3/Refs/t58.out
  tests/v3/Refs/t59.out
  tests/v3/Refs/t60.out
  tests/v3/Refs/t61.out
  tests/v3/Refs/t62.out
  tests/v3/Refs/t64.out
  tests/v3/Refs/t65.out
  tests/v3/Refs/t66.out
  tests/v3/Refs/t67.out
  tests/v3/Refs/t68.out
  tests/v3/Refs/t69.out
  tests/v3/Refs/t70.out
  tests/v3/Refs/t71.out
  tests/v3/Refs/t72.out
  tests/v3/Refs/t73.out
  tests/v3/Refs/t74.out
  tests/v3/Refs/t75.out
  tests/v3/Refs/t76.out
  tests/v3/Refs/t77.out
  tests/v3/Refs/t78.out
  tests/v3/Refs/t80.out
  tests/v3/Refs/t81.out
  tests/v3/Refs/t82.out
  tests/v3/Refs/t83.out
  tests/v3/Refs/t84.out
  tests/v3/Refs/t85.out
  tests/v3/Refs/t86.out
  tests/v3/Refs/t87.out
  tests/v3/Refs/t88.out
  tests/v3/Refs/t89.out
  tests/v3/Refs/t90.out
  tests/v3/Refs/t91.out
  tests/v3/Refs/t92.out
  tests/v3/Refs/t93.out
  tests/v3/Refs/t94.out
  tests/v3/Refs/t95.out
  tests/v4/Refs/t01.out
  tests/v4/Refs/t02.out
  tests/v4/Refs/t03.out
  tests/v4/Refs/t04.out
  tests/v4/Refs/t05.out
  tests/v4/Refs/t06.out
  tests/v4/Refs/t07.out
  tests/v4/Refs/t08.out
  tests/v4/Refs/t09.out
  tests/v4/Refs/t10.out
  tests/v4/Refs/t17.out
  tests/v4/Refs/t20.out
  tests/v4/Refs/t21.out
  tests/v4/Refs/t22.out
  tests/v4/Refs/t23.out
  tests/v4/Refs/t24.out
  tests/v4/Refs/t25.out
  tests/v4/Refs/t26.out
  tests/v4/Refs/t27.out
  tests/v4/Refs/t28.out
  tests/v4/Refs/t29.out
  tests/v4/Refs/t30.out
  tests/v4/Refs/t31.out
  tests/v4/Refs/t32.out
  tests/v4/Refs/t33.out
  tests/v4/Refs/t34.out
  tests/v4/Refs/t35.out
  tests/v4/Refs/t36.out
  tests/v4/Refs/t38.out
  tests/v4/Refs/t39.out
  tests/v4/Refs/t40.out
  tests/v4/Refs/t42.out
  tests/v4/Refs/t46.out
  tests/v4/Refs/t47.out
  tests/v4/Refs/t48.out
  tests/v4/Refs/t49.out
  tests/v4/Refs/t50.out
  tests/v4/Refs/t52.out
  tests/v4/Refs/t54.out
  tests/v4/Refs/t56.out
  tests/v4/Refs/t58.out
  tests/v4/Refs/t59.out
  tests/v4/Refs/t60.out
  tests/v4/Refs/t61.out
  tests/v4/Refs/t62.out
  tests/v4/Refs/t63.out
  tests/v4/Refs/t64.out
  tests/v4/Refs/t65.out
  tests/v4/Refs/t66.out
  tests/v4/Refs/t67.out
  tests/v4/Refs/t68.out
  tests/v4/Refs/t69.out
  tests/v4/Refs/t70.out
  tests/v4/Refs/t71.out
  tests/v4/Refs/t72.out
  tests/v4/Refs/t74.out
  tests/v4/Refs/t75.out
  tests/v4/Refs/t77.out
  tests/v4/Refs/t79.out
  tests/v4/Refs/t81.out
  tests/v4/Refs/t83.out
  tests/v4/Refs/t84.out
  tests/v4/Refs/t85.out
  tests/v4/Refs/t86.out
  tests/v4/Refs/t87.out
  tests/v4/Refs/t88.out
  tests/v4/Refs/t89.out
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  tests/v4/Refs/t93.out
  tests/v4/Refs/t94.out
  tests/v4/Refs/t95.out
  tests/v4/Refs/t96.out
  tests/v4/Refs/t97.out
  tests/v4/Refs/t98.out
  tests/v4/Refs/t99.out
  tests/v5/Refs/t01.out
  tests/v5/Refs/t02.out
  tests/v5/Refs/t03.out
  tests/v5/Refs/t05.out
  tests/v5/Refs/t06.out
  tests/v5/Refs/t07.out
  tests/v5/Refs/t08.out
  tests/v5/Refs/t09.out
  tests/v5/Refs/t11.out
  tests/v5/Refs/t14.out
  tests/v5/Refs/t15.out
  tests/v5/Refs/t16.out
  tests/v5/Refs/t17.out
  tests/v5/Refs/t18.out
  tests/v5/Refs/t19.out
  tests/v5/Refs/t20.out
  tests/v5/Refs/t21.out
  tests/v5/Refs/t22.out
  tests/v5/Refs/t23.out
  tests/v5/Refs/t24.out
  tests/v5/Refs/t25.out
  tests/v5/Refs/t26.out
  tests/v5/Refs/t28.out
  tests/v5/Refs/t29.out
  tests/v5/Refs/t30.out
  tests/v5/Refs/t31.out
  tests/v5/Refs/t32.out
  tests/v5/Refs/t33.out
  tests/v5/Refs/t34.out
  tests/v5/Refs/t35.out
  tests/v5/Refs/t36.out
  tests/v5/Refs/t37.out
  tests/v5/Refs/t38.out
  tests/v5/Refs/t39.out
  tests/v5/Refs/t40.out
  tests/v5/Refs/t41.out
  tests/v5/Refs/t42.out
  tests/v5/Refs/t43.out
  tests/v5/Refs/t44.out
  tests/v5/Refs/t45.out
  tests/v5/Refs/t46.out
  tests/v5/Refs/t47.out
  tests/v5/Refs/t48.out
  tests/v5/Refs/t49.out
  tests/v5/Refs/t50.out
  tests/v5/Refs/t51.out
  tests/v5/Refs/t52.out
  tests/v5/Refs/t53.out
  tests/v5/Refs/t54.out
  tests/v5/Refs/t55.out
  tests/v5/Refs/t56.out
  tests/v5/Refs/t57.out
  tests/v5/Refs/t58.out
  tests/v5/Refs/t59.out
  tests/v5/Refs/t60.out
  tests/v5/Refs/t61.out
  tests/v5/Refs/t62.out
  tests/v5/Refs/t63.out
  tests/v5/Refs/t64.out
  tests/v5/Refs/t65.out
  tests/v5/Refs/t66.out
  tests/v5/Refs/t67.out
  tests/v5/Refs/t68.out
  tests/v5/Refs/t69.out
  tests/v5/Refs/t70.out
  tests/v5/Refs/t71.out
  tests/v5/Refs/t72.out
  tests/v5/Refs/t73.out
  tests/v5/Refs/t74.out
  tests/v5/Refs/t75.out
  tests/v5/Refs/t76.out
  tests/v5/Refs/t77.out
  tests/v5/Refs/t78.out
  tests/v5/Refs/t79.out
  tests/v5/Refs/t80.out
  tests/v5/Refs/t81.out
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.Version 6.11.2 of ABINIT 
 
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.Version 6.15.2 of ABINIT 
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.(MPI version, prepared for a x86_64_linux_gnu4.4 computer) 
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.Copyright (C) 1998-2012 ABINIT group . 
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 acknowledgments of the ABINIT effort.
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 For more information, see http://www.abinit.org .
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.Starting date : Sun 25 Dec 2011.
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- ( at 12h35 )
 
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.Starting date : Thu  9 Aug 2012.
 
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- ( at 22h34 )
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19
  
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- input  file    -> /home/gonze/ABINIT/ABINITv6.11.2/trunk/6.11.2-private/tests/bigdft/Input/t22.in
 
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- input  file    -> /home/gonze/ABINIT/ABINITv6.15.2/trunk/6.15.2-private/tests/bigdft/Input/t22.in
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- output file    -> t22.out
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- root for input  files -> t22i
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- root for output files -> t22o
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-   accesswff0 =  0 , fftalg0 =112 , wfoptalg0 =  0
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-
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- outvars: echo of global parameters not present in the input file              
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-   nproc =    1
 
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-  max_nthreads =    0
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-
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 -outvars: echo values of preprocessed input variables --------
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            acell      1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
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             ecut      4.00000000E+01 Hartree
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         icoulomb           1
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           istwfk        1
 
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         kptrlatt      1  0  0   0  1  0   0  0  1
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          kptrlen      1.00000000E+01
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         kptrlatt      1  0  0   0  1  0   0  0  1
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P           mkmem           1
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            natom           3
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            nband          30
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================================================================================
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== DATASET  1 ==================================================================
 
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-   nproc =    1
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 Exchange-correlation functional for the present dataset will be:
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  LDA: new Teter (4/93) with spin-polarized option - ixc=1
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         ecut(hartree)=     40.000   => boxcut(ratio)=   2.10744
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type   1  psp file is /home/gonze/ABINIT/ABINITv6.11.2/trunk/6.11.2-private/tests/Psps_for_tests/HGH/1h.1.hgh
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- pspatm: opening atomic psp file    /home/gonze/ABINIT/ABINITv6.11.2/trunk/6.11.2-private/tests/Psps_for_tests/HGH/1h.1.hgh
 
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- pspini: atom type   1  psp file is /home/gonze/ABINIT/ABINITv6.15.2/trunk/6.15.2-private/tests/Psps_for_tests/HGH/1h.1.hgh
 
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- pspatm: opening atomic psp file    /home/gonze/ABINIT/ABINITv6.15.2/trunk/6.15.2-private/tests/Psps_for_tests/HGH/1h.1.hgh
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- Hartwigsen-Goedecker-Hutter psp for H,  from PRB58, 3641 (1998)
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-  1.00000   1.00000     10605                znucl, zion, pspdat
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    3    1    0    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
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         --- l  ekb(1:nproj) -->
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 pspatm: atomic psp has been read  and splines computed
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- pspini: atom type   2  psp file is /home/gonze/ABINIT/ABINITv6.11.2/trunk/6.11.2-private/tests/Psps_for_tests/HGH/8o.6.hgh
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- pspatm: opening atomic psp file    /home/gonze/ABINIT/ABINITv6.11.2/trunk/6.11.2-private/tests/Psps_for_tests/HGH/8o.6.hgh
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- Hartwigsen-Goedecker-Hutter psp for- O,  from PRB58, 3641 (1998)
 
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- pspini: atom type   2  psp file is /home/gonze/ABINIT/ABINITv6.15.2/trunk/6.15.2-private/tests/Psps_for_tests/HGH/8o.6.hgh
 
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- pspatm: opening atomic psp file    /home/gonze/ABINIT/ABINITv6.15.2/trunk/6.15.2-private/tests/Psps_for_tests/HGH/8o.6.hgh
 
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- Hartwigsen-Goedecker-Hutter psp for O,  from PRB58, 3641 (1998)
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-  8.00000   6.00000     10605                znucl, zion, pspdat
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    3    1    1    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
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 rloc=   0.2476210
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    3      2.23912270961667     2.64588604295000     2.64588604295000
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 cartesian forces (hartree/bohr) at end:
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    1      0.01738143477719     0.03221956286840    -0.00000000000000
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    2      0.01738143477719    -0.03221956286840    -0.00000000000000
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    3     -0.03476286955439    -0.00000000000000    -0.00000000000000
 
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    1      0.01738143477718     0.03221956286839    -0.00000000000000
 
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    2      0.01738143477718    -0.03221956286839    -0.00000000000000
 
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    3     -0.03476286955437    -0.00000000000000    -0.00000000000000
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 frms,max,avg= 2.0786978E-02 3.4762870E-02  -6.616E-05  0.000E+00  0.000E+00 h/b
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 cartesian forces (eV/Angstrom) at end:
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    1      0.89378923748432     1.65679639784458    -0.00000000000000
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    2      0.89378923748432    -1.65679639784458    -0.00000000000000
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    3     -1.78757847496865    -0.00000000000000    -0.00000000000000
 
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    1      0.89378923748389     1.65679639784416    -0.00000000000000
 
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    2      0.89378923748389    -1.65679639784416    -0.00000000000000
 
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    3     -1.78757847496778    -0.00000000000000    -0.00000000000000
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 frms,max,avg= 1.0689093E+00 1.7875785E+00  -3.402E-03  0.000E+00  0.000E+00 e/A
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 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
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              =  5.291772085900  5.291772085900  5.291772085900 angstroms
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--------------------------------------------------------------------------------
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 Components of total free energy (in Hartree) :
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    Kinetic energy  =  1.30674081670306E+01
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    Hartree energy  =  2.12541199980381E+01
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    XC energy       = -4.10422126947594E+00
 
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    Kinetic energy  =  1.30674081670308E+01
 
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    Hartree energy  =  2.12541199980383E+01
 
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    XC energy       = -4.10422126947599E+00
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    Ion-ion energy  =  7.03587966819977E+00
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    PspCore energy  =  0.00000000000000E+00
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    Loc. psp. energy= -5.54956583613983E+01
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    NL   psp  energy=  1.24072779415264E+00
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    >>>>>>>>> Etotal= -1.70017440034532E+01
 
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    Loc. psp. energy= -5.54956583613988E+01
 
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    NL   psp  energy=  1.24072779415265E+00
 
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    >>>>>>>>> Etotal= -1.70017440034533E+01
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 Other information on the energy :
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    Total energy(eV)= -4.62640982367419E+02 ; Band energy (Ha)=  -4.0591728885E+00
 
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    Total energy(eV)= -4.62640982367421E+02 ; Band energy (Ha)=  -4.0591728885E+00
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--------------------------------------------------------------------------------
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 Cartesian components of stress tensor (hartree/bohr^3)
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                      -3.4762869554E-02 -0.0000000000E+00 -0.0000000000E+00
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         icoulomb           1
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           istwfk        1
 
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         kptrlatt      1  0  0   0  1  0   0  0  1
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          kptrlen      1.00000000E+01
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         kptrlatt      1  0  0   0  1  0   0  0  1
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P           mkmem           1
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            natom           3
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            nband          30
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 on computers with overlapping multiply-add instructions.
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 S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
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-
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- Proc.   0 individual time (sec): cpu=         20.1  wall=         20.1
 
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- Proc.   0 individual time (sec): cpu=         20.6  wall=         20.6
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================================================================================
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 Calculation completed.
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.Delivered    1 WARNINGs and   6 COMMENTs to log file.
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+Overall time at end (sec) : cpu=         20.1  wall=         20.1
 
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.Delivered    2 WARNINGs and   6 COMMENTs to log file.
 
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+Overall time at end (sec) : cpu=         20.6  wall=         20.6