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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 11:59:17
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>> Start of run: 10-JUN-2018 22:06:35
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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 = -215.470652
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siesta: Etot = -214.209336
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siesta: FreeEng = -214.209336
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siesta: Eharris = -215.470377
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siesta: Etot = -214.209152
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siesta: FreeEng = -214.209152
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scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
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scf: 1 -215.4707 -214.2093 -214.2093 1.81760 -3.8996
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timer: Routine,Calls,Time,% = IterSCF 1 0.303 20.67
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scf: 2 -215.4379 -215.4358 -215.4358 0.00974 -3.8091
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scf: 3 -215.4376 -215.4313 -215.4313 0.00480 -3.8162
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scf: 4 -215.4375 -215.4375 -215.4375 0.00037 -3.8267
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scf: 5 -215.4375 -215.4376 -215.4376 0.00026 -3.8268
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scf: 6 -215.4375 -215.4375 -215.4375 0.00013 -3.8266
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scf: 7 -215.4375 -215.4375 -215.4375 0.00008 -3.8266
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scf: 1 -215.4704 -214.2092 -214.2092 1.81760 -3.9001
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timer: Routine,Calls,Time,% = IterSCF 1 0.202 17.77
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scf: 2 -215.4376 -215.4355 -215.4355 0.00974 -3.8096
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scf: 3 -215.4373 -215.4310 -215.4310 0.00480 -3.8167
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scf: 4 -215.4372 -215.4372 -215.4372 0.00037 -3.8272
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scf: 5 -215.4372 -215.4373 -215.4373 0.00026 -3.8272
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scf: 6 -215.4372 -215.4373 -215.4373 0.00013 -3.8270
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scf: 7 -215.4372 -215.4372 -215.4372 0.00008 -3.8270
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SCF Convergence by dMax criterion
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max |DM_out - DM_in|: 0.00007908
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Using DM_out to compute the final energy and forces
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siesta: E_KS(eV) = -215.4375
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siesta: E_KS(eV) = -215.4372
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siesta: E_KS - E_eggbox = -215.4375
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siesta: E_KS - E_eggbox = -215.4372
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siesta: Atomic forces (eV/Ang):
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----------------------------------------
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Tot 0.000219 0.000219 0.000219
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----------------------------------------
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Res 0.021130 sqrt( Sum f_i^2 / 3N )
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Res 0.021155 sqrt( Sum f_i^2 / 3N )
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----------------------------------------
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Max 0.021239 constrained
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Max 0.021264 constrained
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Stress-tensor-Voigt (kbar): 13.88 13.88 13.88 10.73 10.73 10.73
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(Free)E + p*V (eV/cell) -215.7842
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Target enthalpy (eV/cell) -215.4375
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Stress-tensor-Voigt (kbar): 13.68 13.68 13.68 10.72 10.72 10.72
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(Free)E + p*V (eV/cell) -215.7790
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Target enthalpy (eV/cell) -215.4372
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siesta: PDOS info:
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siesta: e1, e2, sigma, nhist: -30.00 eV 15.00 eV 0.20 eV 500
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siesta: Program's energy decomposition (eV):
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siesta: Ebs = -73.796701
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siesta: Ebs = -73.796575
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siesta: Eions = 380.802124
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siesta: Ena = 114.848182
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siesta: Ekin = 81.648692
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siesta: Enl = 29.319489
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siesta: DEna = 4.386113
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siesta: DUscf = 0.252715
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siesta: Ena = 114.848340
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siesta: Ekin = 81.648820
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siesta: Enl = 29.319683
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siesta: DEna = 4.385974
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siesta: DUscf = 0.252712
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siesta: DUext = 0.000000
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siesta: Exc = -65.090528
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siesta: Exc = -65.090589
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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 = -215.437459
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siesta: Etot = -215.437459
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siesta: FreeEng = -215.437459
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siesta: Eharris = -215.437183
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siesta: Etot = -215.437183
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siesta: FreeEng = -215.437183
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siesta: Final energy (eV):
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siesta: Band Struct. = -73.796701
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siesta: Kinetic = 81.648692
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siesta: Hartree = 14.748890
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siesta: Band Struct. = -73.796575
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siesta: Kinetic = 81.648820
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siesta: Hartree = 14.748917
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siesta: Ext. field = 0.000000
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siesta: Exch.-corr. = -65.090528
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siesta: Ion-electron = -100.071586
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siesta: Ion-ion = -146.672928
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siesta: Exch.-corr. = -65.090589
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siesta: Ion-electron = -100.071561
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siesta: Ion-ion = -146.672770
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siesta: Ekinion = 0.000000
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siesta: Total = -215.437459
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siesta: Total = -215.437183
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siesta: Stress tensor (static) (eV/Ang**3):
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siesta: 0.008663 0.006697 0.006697
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siesta: 0.006697 0.008663 0.006697
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siesta: 0.006697 0.006697 0.008663
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siesta: 0.008540 0.006694 0.006694
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siesta: 0.006694 0.008540 0.006694
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siesta: 0.006694 0.006694 0.008540
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siesta: Cell volume = 40.025752 Ang**3
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siesta: Pressure (static):
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siesta: Solid Molecule Units
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siesta: -0.00009436 -0.00010216 Ry/Bohr**3
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siesta: -0.00866344 -0.00938007 eV/Ang**3
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siesta: -13.88051190 -15.02869821 kBar
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(Free)E+ p_basis*V_orbitals = -214.226785
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(Free)Eharris+ p_basis*V_orbitals = -214.226785
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>> End of run: 2-JUL-2017 11:59:22
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siesta: -0.00009301 -0.00010083 Ry/Bohr**3
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siesta: -0.00854012 -0.00925761 eV/Ang**3
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siesta: -13.68293224 -14.83248582 kBar
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(Free)E+ p_basis*V_orbitals = -214.226509
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(Free)Eharris+ p_basis*V_orbitals = -214.226509
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>> End of run: 10-JUN-2018 22:06:38