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Siesta Version: siesta-trunk-479
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Architecture : atto-intel12-openmpi
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Compiler flags: /share/apps/openmpi-1.6.5-intel/bin/mpif90 -w -O2 -mp
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PP flags : -DCDF -DMPI -DTRANSIESTA -DTRANSIESTA
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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 -DTRANSIESTA -DTRANSIESTA
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* Running on 4 nodes in parallel
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>> Start of run: 3-OCT-2015 4:59:53
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* Running on 8 nodes in parallel
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>> Start of run: 13-JUN-2018 22:48:40
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***********************
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* WELCOME TO SIESTA *
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redata: Number of Atomic Species = 1
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redata: Charge density info will appear in .RHO file
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redata: Write Mulliken Pop. = Atomic and Orbital charges
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redata: Mesh Cutoff = 350.0000 Ry
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redata: Matel table size (NRTAB) = 1024
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redata: Mesh Cutoff = 350.0000 Ry
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redata: Net charge of the system = 0.0000 |e|
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redata: Min. number of SCF Iter = 0
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redata: Max. number of SCF Iter = 300
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Initializing Density Matrix...
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New grid distribution: 1
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InitMesh: MESH = 30 x 30 x 90 = 81000
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InitMesh: (bp) = 15 x 15 x 45 = 10125
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InitMesh: Mesh cutoff (required, used) = 350.000 388.144 Ry
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ExtMesh (bp) on 0 = 67 x 60 x 79 = 317580
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ExtMesh (bp) on 0 = 67 x 60 x 68 = 273360
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New grid distribution: 2
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3 1: 15 10: 15 12: 23
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New grid distribution: 3
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Setting up quadratic distribution...
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ExtMesh (bp) on 0 = 67 x 67 x 68 = 305252
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PhiOnMesh: Number of (b)points on node 0 = 2700
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PhiOnMesh: nlist on node 0 = 6733
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ExtMesh (bp) on 0 = 67 x 60 x 67 = 269340
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PhiOnMesh: Number of (b)points on node 0 = 1320
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PhiOnMesh: nlist on node 0 = 3435
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stepf: Fermi-Dirac step function
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siesta: Program's energy decomposition (eV):
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siesta: Ebs = -16.713637
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siesta: Ebs = -16.713642
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siesta: Eions = 59.121965
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siesta: Ena = 14.419061
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siesta: Ekin = 42.916678
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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 = -36.732873
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siesta: Eharris = -36.732878
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siesta: Etot = -34.486372
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siesta: FreeEng = -34.486680
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scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
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scf: 1 -36.7329 -34.4864 -34.4867 0.22280 -4.5609
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timer: Routine,Calls,Time,% = IterSCF 1 0.061 10.87
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timer: Routine,Calls,Time,% = IterSCF 1 0.014 8.05
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scf: 2 -36.7330 -34.5538 -34.5541 0.21611 -4.5640
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scf: 3 -36.7349 -36.7349 -36.7352 0.00000 -4.6627
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SCF Convergence by dMax criterion
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max |DM_out - DM_in|: 0.00000275
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max |DM_out - DM_in|: 0.00000265
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SCF cycle converged after 3 iterations
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Using DM_out to compute the final energy and forces
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----------------------------------------
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Max 0.000000 constrained
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Stress-tensor-Voigt (kbar): 131.59 131.59 137.65 0.00 0.00 0.00
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(Free)E + p*V (eV/cell) -41.1536
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Stress-tensor-Voigt (kbar): 131.52 131.52 137.57 0.00 0.00 0.00
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(Free)E + p*V (eV/cell) -41.1511
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Target enthalpy (eV/cell) -36.7352
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mulliken: Atomic and Orbital Populations:
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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 = -36.734854
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siesta: Etot = -36.734854
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siesta: FreeEng = -36.735162
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siesta: Eharris = -36.734859
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siesta: Etot = -36.734859
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siesta: FreeEng = -36.735166
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siesta: Final energy (eV):
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siesta: Band Struct. = -17.024015
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siesta: Kinetic = 39.410739
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siesta: Band Struct. = -17.024020
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siesta: Kinetic = 39.410734
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siesta: Hartree = 5.773411
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siesta: Ext. field = 0.000000
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siesta: Exch.-corr. = -21.268189
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siesta: Ion-electron = -40.257024
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siesta: Ion-ion = -20.393790
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siesta: Ekinion = 0.000000
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siesta: Total = -36.734854
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siesta: Total = -36.734859
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siesta: Stress tensor (static) (eV/Ang**3):
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siesta: 0.082133 0.000000 0.000000
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siesta: 0.000000 0.082133 0.000000
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siesta: 0.000000 0.000000 0.085912
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siesta: 0.082086 0.000000 0.000000
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siesta: 0.000000 0.082086 0.000000
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siesta: 0.000000 0.000000 0.085863
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siesta: Cell volume = 52.983633 Ang**3
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siesta: Pressure (static):
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siesta: Solid Molecule Units
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siesta: -0.00090825 -0.00090825 Ry/Bohr**3
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siesta: -0.08339285 -0.08339285 eV/Ang**3
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siesta: -133.61151283 -133.61151551 kBar
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(Free)E+ p_basis*V_orbitals = -36.580434
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(Free)Eharris+ p_basis*V_orbitals = -36.580434
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>> End of run: 3-OCT-2015 4:59:54
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siesta: -0.00090774 -0.00090774 Ry/Bohr**3
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siesta: -0.08334537 -0.08334537 eV/Ang**3
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siesta: -133.53544229 -133.53544497 kBar
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(Free)E+ p_basis*V_orbitals = -36.580439
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(Free)Eharris+ p_basis*V_orbitals = -36.580439
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>> End of run: 13-JUN-2018 22:48:40