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Siesta Version: siesta-4.0--527
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Architecture : x86_64-linux-n-62-18-14
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Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
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PP flags : -I/zdata/groups/common/nicpa/2016-oct/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2016-oct/generic/gmp/6.1.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpfr/3.1.4/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpc/1.0.3/include -I/zdata/groups/common/nicpa/2016-oct/generic/isl/0.16.1/include -I/zdata/groups/common/nicpa/2016-oct/generic/gcc/6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/zlib/1.2.8/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/libxml2/2.9.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hwloc/1.11.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openmpi/2.0.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hdf5/1.8.17/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/pnetcdf/1.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/netcdf/4.4.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/parmetis/4.0.3/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/scalapack/204/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openblas/0.2.19/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/mumps/5.0.2/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/fftw/3.3.5/gnu-6.2.0/include -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__FLOOK
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Siesta Version : siesta-4.0--578
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Architecture : x86_64-linux-n-62-25-35
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Compiler version: GNU Fortran (GCC) 7.3.0
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Compiler flags : mpif90 -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizationns -funroll-loops -fprefetch-loop-arrays -fno-second-underscore
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PP flags : -I/zdata/groups/common/nicpa/2018-feb/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/gcc/7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/zlib/1.2.11/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/hdf5-serial/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/netcdf-serial/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2660v3/elpa/2017.05.003/gnu-7.3.0/include -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DSIESTA__MRRR
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* Running on 8 nodes in parallel
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>> Start of run: 2-JUL-2017 11:58:06
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>> Start of run: 10-JUN-2018 21:52:39
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***********************
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* WELCOME TO SIESTA *
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siesta: Emeta = 0.000000
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siesta: Emolmec = 0.000000
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siesta: Ekinion = 0.000000
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siesta: Eharris = -349.054145
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siesta: Eharris = -349.054143
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siesta: Etot = -345.048410
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siesta: FreeEng = -345.049687
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siesta: FreeEng = -345.049688
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scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
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scf: 1 -349.0541 -345.0484 -345.0497 0.38965 -2.0066
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timer: Routine,Calls,Time,% = IterSCF 1 1.386 56.39
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timer: Routine,Calls,Time,% = IterSCF 1 0.839 49.38
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scf: 2 -348.9997 -348.9951 -348.9965 0.06300 -2.1548
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scf: 3 -348.8467 -348.7400 -348.7413 0.03187 -2.1444
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scf: 4 -348.8465 -348.7459 -348.7473 0.03080 -2.1444
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scf: 5 -348.8448 -348.9242 -348.9256 0.00687 -2.1447
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scf: 6 -349.0015 -348.9794 -348.9808 0.03661 -2.1462
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scf: 7 -349.0018 -349.0515 -349.0529 0.03283 -2.1495
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scf: 8 -349.0018 -348.9889 -348.9902 0.03514 -2.1463
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scf: 9 -348.9998 -348.9173 -348.9187 0.04668 -2.1461
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scf: 10 -348.9996 -348.9082 -348.9096 0.04579 -2.1457
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scf: 11 -348.9994 -348.8875 -348.8889 0.01584 -2.1399
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scf: 12 -348.9994 -348.8937 -348.8951 0.01450 -2.1400
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scf: 13 -348.9994 -348.9964 -348.9978 0.00397 -2.1430
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scf: 14 -348.9994 -348.9979 -348.9993 0.00385 -2.1431
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scf: 15 -348.9993 -349.0027 -349.0041 0.00228 -2.1438
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scf: 16 -348.9993 -348.9994 -349.0008 0.00262 -2.1438
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scf: 17 -348.9993 -348.9929 -348.9943 0.00303 -2.1435
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scf: 18 -348.9993 -348.9914 -348.9928 0.00191 -2.1432
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scf: 19 -348.9993 -348.9920 -348.9934 0.00155 -2.1432
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scf: 20 -348.9993 -349.0038 -349.0052 0.00091 -2.1436
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scf: 21 -348.9993 -349.0039 -349.0053 0.00085 -2.1436
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scf: 22 -348.9993 -349.0012 -349.0026 0.00020 -2.1436
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scf: 23 -348.9993 -349.0010 -349.0024 0.00021 -2.1436
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scf: 24 -348.9993 -348.9987 -349.0001 0.00025 -2.1435
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scf: 25 -348.9993 -348.9987 -349.0001 0.00022 -2.1435
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scf: 26 -348.9993 -348.9991 -349.0005 0.00012 -2.1435
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scf: 27 -348.9993 -348.9996 -349.0009 0.00010 -2.1435
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scf: 28 -348.9993 -348.9997 -349.0011 0.00009 -2.1435
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scf: 3 -348.9994 -348.9010 -348.9024 0.06756 -2.1506
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scf: 4 -348.9993 -349.0012 -349.0026 0.00019 -2.1437
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scf: 5 -353.1796 -348.9988 -349.0001 0.33389 -2.7118
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scf: 6 -353.1796 -349.0021 -349.0033 0.33387 -2.7119
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scf: 7 -353.1796 -348.9981 -348.9993 0.33396 -2.7118
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scf: 8 -353.0936 -348.2022 -348.2034 0.31958 -2.6852
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scf: 9 -349.1089 -345.7759 -345.7770 0.19508 -2.0325
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scf: 10 -349.0130 -348.5938 -348.5951 0.12567 -2.1208
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scf: 11 -349.0067 -348.8798 -348.8812 0.11959 -2.1319
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scf: 12 -348.9999 -348.9742 -348.9756 0.00912 -2.1473
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scf: 13 -348.9998 -348.9743 -348.9757 0.00846 -2.1472
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scf: 14 -348.9993 -348.9675 -348.9689 0.00215 -2.1430
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scf: 15 -348.9993 -348.9691 -348.9705 0.00202 -2.1430
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scf: 16 -348.9993 -348.9939 -348.9952 0.00074 -2.1432
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scf: 17 -348.9993 -348.9945 -348.9958 0.00072 -2.1433
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scf: 18 -348.9993 -348.9960 -348.9974 0.00060 -2.1434
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scf: 19 -348.9993 -348.9948 -348.9962 0.00030 -2.1434
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scf: 20 -348.9993 -348.9949 -348.9963 0.00028 -2.1434
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scf: 21 -348.9993 -348.9986 -349.0000 0.00006 -2.1434
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SCF Convergence by dMax criterion
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max |DM_out - DM_in|: 0.00008954
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SCF cycle converged after 28 iterations
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max |DM_out - DM_in|: 0.00005665
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SCF cycle converged after 21 iterations
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Using DM_out to compute the final energy and forces
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siesta: Atomic forces (eV/Ang):
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----------------------------------------
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Tot 0.000000 -0.000000 -0.000000
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Tot -0.000000 -0.000000 0.000000
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473
----------------------------------------
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Res 0.000000 sqrt( Sum f_i^2 / 3N )
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----------------------------------------
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Max 0.000000 constrained
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Stress-tensor-Voigt (kbar): 31.55 31.55 31.55 -8.38 -8.38 -8.38
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(Free)E + p*V (eV/cell) -349.5763
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Stress-tensor-Voigt (kbar): 31.54 31.54 31.54 -8.38 -8.38 -8.38
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(Free)E + p*V (eV/cell) -349.5762
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Target enthalpy (eV/cell) -349.0007
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siesta: Program's energy decomposition (eV):
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siesta: Ebs = -30.125727
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siesta: Ebs = -30.125363
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siesta: Eions = 122.930792
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siesta: Ena = 18.410043
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siesta: Ekin = 30.736346
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siesta: Enl = 12.744037
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siesta: DEna = 2.140294
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siesta: DUscf = 0.095232
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siesta: Ekin = 30.736234
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siesta: Enl = 12.744002
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siesta: DEna = 2.140374
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siesta: DUscf = 0.095240
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siesta: DUext = 0.000000
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siesta: Exc = -290.194484
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siesta: Exc = -290.194422
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siesta: eta*DQ = 0.000000
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siesta: Emadel = 0.000000
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siesta: Emeta = 0.000000
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siesta: Emolmec = 0.000000
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siesta: Ekinion = 0.000000
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siesta: Eharris = -348.999323
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siesta: Etot = -348.999323
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siesta: FreeEng = -349.000712
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siesta: Eharris = -348.999322
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siesta: Etot = -348.999322
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siesta: FreeEng = -349.000710
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siesta: Final energy (eV):
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siesta: Band Struct. = -30.125727
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siesta: Kinetic = 30.736346
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siesta: Hartree = 1.179423
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siesta: Band Struct. = -30.125363
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siesta: Kinetic = 30.736234
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siesta: Hartree = 1.179398
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siesta: Ext. field = 0.000000
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siesta: Exch.-corr. = -290.194484
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siesta: Ion-electron = -15.818242
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siesta: Exch.-corr. = -290.194422
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siesta: Ion-electron = -15.818165
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siesta: Ion-ion = -74.902366
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siesta: Ekinion = 0.000000
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siesta: Total = -348.999323
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siesta: Total = -348.999322
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siesta: Stress tensor (static) (eV/Ang**3):
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siesta: 0.019690 -0.005228 -0.005229
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siesta: -0.005228 0.019690 -0.005230
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siesta: -0.005229 -0.005230 0.019689
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siesta: 0.019687 -0.005228 -0.005227
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siesta: -0.005228 0.019687 -0.005228
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siesta: -0.005227 -0.005228 0.019687
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siesta: Cell volume = 29.232542 Ang**3
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siesta: Pressure (static):
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siesta: Solid Molecule Units
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siesta: -0.00021445 -0.00021445 Ry/Bohr**3
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siesta: -0.01968962 -0.01968962 eV/Ang**3
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siesta: -31.54658949 -31.54658949 kBar
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(Free)E+ p_basis*V_orbitals = -348.350761
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(Free)Eharris+ p_basis*V_orbitals = -348.350761
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>> End of run: 2-JUL-2017 11:58:46
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siesta: -0.00021442 -0.00021442 Ry/Bohr**3
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siesta: -0.01968721 -0.01968721 eV/Ang**3
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siesta: -31.54272751 -31.54272751 kBar
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(Free)E+ p_basis*V_orbitals = -348.350760
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(Free)Eharris+ p_basis*V_orbitals = -348.350760
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>> End of run: 10-JUN-2018 21:52:57