1Siesta Version  : v4.1-b4-351
2Architecture    : x86_64-linux-n-62-26-19
3Compiler version: GNU Fortran (GCC) 9.3.0
4Compiler flags  : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore  -flto
5PP flags        : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK  -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa
6Libraries       : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz  -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis  -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl  -flto -fuse-linker-plugin  -lmetis
7PARALLEL version
8NetCDF support
9NetCDF-4 support
10NetCDF-4 MPI-IO support
11METIS ordering support
12Lua support
13
14* Running on 8 nodes in parallel
15>> Start of run:  22-JAN-2021  23:10:40
16
17                           ***********************
18                           *  WELCOME TO SIESTA  *
19                           ***********************
20
21reinit: Reading from ../h2o_op_broyden.fdf
22
23reinit: -----------------------------------------------------------------------
24reinit: System Name: Water molecule Broyden Optimization
25reinit: -----------------------------------------------------------------------
26reinit: System Label: h2o_op_broyden
27reinit: -----------------------------------------------------------------------
28
29initatom: Reading input for the pseudopotentials and atomic orbitals ----------
30Species number:   1 Atomic number:    8 Label: O
31Species number:   2 Atomic number:    1 Label: H
32
33Ground state valence configuration:   2s02  2p04
34Reading pseudopotential information in formatted form from O.psf
35
36Valence configuration for pseudopotential generation:
372s( 2.00) rc: 1.14
382p( 4.00) rc: 1.14
393d( 0.00) rc: 1.14
404f( 0.00) rc: 1.14
41Ground state valence configuration:   1s01
42Reading pseudopotential information in formatted form from H.psf
43
44Valence configuration for pseudopotential generation:
451s( 1.00) rc: 1.25
462p( 0.00) rc: 1.25
473d( 0.00) rc: 1.25
484f( 0.00) rc: 1.25
49For O, standard SIESTA heuristics set lmxkb to 3
50 (one more than the basis l, including polarization orbitals).
51Use PS.lmax or PS.KBprojectors blocks to override.
52For H, standard SIESTA heuristics set lmxkb to 2
53 (one more than the basis l, including polarization orbitals).
54Use PS.lmax or PS.KBprojectors blocks to override.
55
56<basis_specs>
57===============================================================================
58O                    Z=   8    Mass=  16.000        Charge= 0.17977+309
59Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
60L=0  Nsemic=0  Cnfigmx=2
61          i=1  nzeta=2  polorb=0  (2s)
62            splnorm:   0.15000
63               vcte:    0.0000
64               rinn:    0.0000
65               qcoe:    0.0000
66               qyuk:    0.0000
67               qwid:   0.10000E-01
68                rcs:    0.0000      0.0000
69            lambdas:    1.0000      1.0000
70L=1  Nsemic=0  Cnfigmx=2
71          i=1  nzeta=2  polorb=1  (2p)
72            splnorm:   0.15000
73               vcte:    0.0000
74               rinn:    0.0000
75               qcoe:    0.0000
76               qyuk:    0.0000
77               qwid:   0.10000E-01
78                rcs:    0.0000      0.0000
79            lambdas:    1.0000      1.0000
80-------------------------------------------------------------------------------
81L=0  Nkbl=1  erefs: 0.17977+309
82L=1  Nkbl=1  erefs: 0.17977+309
83L=2  Nkbl=1  erefs: 0.17977+309
84L=3  Nkbl=1  erefs: 0.17977+309
85===============================================================================
86</basis_specs>
87
88atom: Called for O                     (Z =   8)
89
90read_vps: Pseudopotential generation method:
91read_vps: ATM3      Troullier-Martins
92Valence charge for ps generation:    6.00000
93
94xc_check: Exchange-correlation functional:
95xc_check: Ceperley-Alder
96V l=0 = -2*Zval/r beyond r=  1.1278
97V l=1 = -2*Zval/r beyond r=  1.1278
98V l=2 = -2*Zval/r beyond r=  1.1278
99V l=3 = -2*Zval/r beyond r=  1.1138
100All V_l potentials equal beyond r=  1.1278
101This should be close to max(r_c) in ps generation
102All pots = -2*Zval/r beyond r=  1.1278
103
104VLOCAL1: 99.0% of the norm of Vloc inside     34.126 Ry
105VLOCAL1: 99.9% of the norm of Vloc inside     77.774 Ry
106atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.37759
107atom: Maximum radius for r*vlocal+2*Zval:    1.18566
108GHOST: No ghost state for L =  0
109GHOST: No ghost state for L =  1
110GHOST: No ghost state for L =  2
111GHOST: No ghost state for L =  3
112
113KBgen: Kleinman-Bylander projectors:
114   l= 0   rc=  1.294105   el= -1.742414   Ekb=  9.135903   kbcos=  0.326910
115   l= 1   rc=  1.294105   el= -0.676589   Ekb= -8.124878   kbcos= -0.395047
116   l= 2   rc=  1.448233   el=  0.002386   Ekb= -2.039267   kbcos= -0.003484
117   l= 3   rc=  1.561052   el=  0.003508   Ekb= -0.799141   kbcos= -0.000344
118
119KBgen: Total number of  Kleinman-Bylander projectors:   16
120atom: -------------------------------------------------------------------------
121
122atom: SANKEY-TYPE ORBITALS:
123atom: Selected multiple-zeta basis: split
124
125SPLIT: Orbitals with angular momentum L= 0
126
127SPLIT: Basis orbitals for state 2s
128
129SPLIT: PAO cut-off radius determined from an
130SPLIT: energy shift=  0.020000 Ry
131
132   izeta = 1
133                 lambda =    1.000000
134                     rc =    3.305093
135                 energy =   -1.723766
136                kinetic =    1.614911
137    potential(screened) =   -3.338677
138       potential(ionic) =  -11.304675
139
140   izeta = 2
141                 rmatch =    2.510382
142              splitnorm =    0.150000
143                 energy =   -1.471299
144                kinetic =    2.446434
145    potential(screened) =   -3.917732
146       potential(ionic) =  -12.476133
147
148SPLIT: Orbitals with angular momentum L= 1
149
150SPLIT: Basis orbitals for state 2p
151
152SPLIT: PAO cut-off radius determined from an
153SPLIT: energy shift=  0.020000 Ry
154
155   izeta = 1
156                 lambda =    1.000000
157                     rc =    3.937239
158                 energy =   -0.658841
159                kinetic =    5.005986
160    potential(screened) =   -5.664827
161       potential(ionic) =  -13.452360
162
163   izeta = 2
164                 rmatch =    2.541963
165              splitnorm =    0.150000
166                 energy =   -0.367441
167                kinetic =    7.530509
168    potential(screened) =   -7.897949
169       potential(ionic) =  -16.611953
170
171POLgen: Perturbative polarization orbital with L=  2
172
173POLgen: Polarization orbital for state 2p
174
175   izeta = 1
176                     rc =    3.937239
177                 energy =    2.398520
178                kinetic =    4.716729
179    potential(screened) =   -2.318209
180       potential(ionic) =   -8.603170
181atom: Total number of Sankey-type orbitals: 13
182
183atm_pop: Valence configuration (for local Pseudopot. screening):
184 2s( 2.00)
185 2p( 4.00)
186Vna: chval, zval:    6.00000   6.00000
187
188Vna:  Cut-off radius for the neutral-atom potential:   3.937239
189
190atom: _________________________________________________________________________
191
192<basis_specs>
193===============================================================================
194H                    Z=   1    Mass=  1.0100        Charge= 0.17977+309
195Lmxo=0 Lmxkb= 2    BasisType=split      Semic=F
196L=0  Nsemic=0  Cnfigmx=1
197          i=1  nzeta=2  polorb=1  (1s)
198            splnorm:   0.15000
199               vcte:    0.0000
200               rinn:    0.0000
201               qcoe:    0.0000
202               qyuk:    0.0000
203               qwid:   0.10000E-01
204                rcs:    0.0000      0.0000
205            lambdas:    1.0000      1.0000
206-------------------------------------------------------------------------------
207L=0  Nkbl=1  erefs: 0.17977+309
208L=1  Nkbl=1  erefs: 0.17977+309
209L=2  Nkbl=1  erefs: 0.17977+309
210===============================================================================
211</basis_specs>
212
213atom: Called for H                     (Z =   1)
214
215read_vps: Pseudopotential generation method:
216read_vps: ATM3      Troullier-Martins
217Valence charge for ps generation:    1.00000
218
219xc_check: Exchange-correlation functional:
220xc_check: Ceperley-Alder
221V l=0 = -2*Zval/r beyond r=  1.2343
222V l=1 = -2*Zval/r beyond r=  1.2189
223V l=2 = -2*Zval/r beyond r=  1.2189
224All V_l potentials equal beyond r=  1.2343
225This should be close to max(r_c) in ps generation
226All pots = -2*Zval/r beyond r=  1.2343
227
228VLOCAL1: 99.0% of the norm of Vloc inside     28.493 Ry
229VLOCAL1: 99.9% of the norm of Vloc inside     64.935 Ry
230atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.45251
231atom: Maximum radius for r*vlocal+2*Zval:    1.21892
232GHOST: No ghost state for L =  0
233GHOST: No ghost state for L =  1
234GHOST: No ghost state for L =  2
235
236KBgen: Kleinman-Bylander projectors:
237   l= 0   rc=  1.364359   el= -0.467325   Ekb= -2.005361   kbcos= -0.336422
238   l= 1   rc=  1.434438   el=  0.001430   Ekb= -0.501708   kbcos= -0.021697
239   l= 2   rc=  1.470814   el=  0.002365   Ekb= -0.190555   kbcos= -0.002281
240
241KBgen: Total number of  Kleinman-Bylander projectors:    9
242atom: -------------------------------------------------------------------------
243
244atom: SANKEY-TYPE ORBITALS:
245atom: Selected multiple-zeta basis: split
246
247SPLIT: Orbitals with angular momentum L= 0
248
249SPLIT: Basis orbitals for state 1s
250
251SPLIT: PAO cut-off radius determined from an
252SPLIT: energy shift=  0.020000 Ry
253
254   izeta = 1
255                 lambda =    1.000000
256                     rc =    4.828263
257                 energy =   -0.449375
258                kinetic =    0.929372
259    potential(screened) =   -1.378747
260       potential(ionic) =   -1.915047
261
262   izeta = 2
263                 rmatch =    3.854947
264              splitnorm =    0.150000
265                 energy =   -0.336153
266                kinetic =    1.505294
267    potential(screened) =   -1.841447
268       potential(ionic) =   -2.413582
269
270POLgen: Perturbative polarization orbital with L=  1
271
272POLgen: Polarization orbital for state 1s
273
274   izeta = 1
275                     rc =    4.828263
276                 energy =    0.706972
277                kinetic =    1.396397
278    potential(screened) =   -0.689424
279       potential(ionic) =   -1.169792
280atom: Total number of Sankey-type orbitals:  5
281
282atm_pop: Valence configuration (for local Pseudopot. screening):
283 1s( 1.00)
284Vna: chval, zval:    1.00000   1.00000
285
286Vna:  Cut-off radius for the neutral-atom potential:   4.828263
287
288atom: _________________________________________________________________________
289
290prinput: Basis input ----------------------------------------------------------
291
292PAO.BasisType split
293
294%block ChemicalSpeciesLabel
295    1    8 O                       # Species index, atomic number, species label
296    2    1 H                       # Species index, atomic number, species label
297%endblock ChemicalSpeciesLabel
298
299%block PAO.Basis                 # Define Basis set
300O                     2                    # Species label, number of l-shells
301 n=2   0   2                         # n, l, Nzeta
302   3.305      2.510
303   1.000      1.000
304 n=2   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
305   3.937      2.542
306   1.000      1.000
307H                     1                    # Species label, number of l-shells
308 n=1   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
309   4.828      3.855
310   1.000      1.000
311%endblock PAO.Basis
312
313prinput: ----------------------------------------------------------------------
314
315Dumping basis to NetCDF file O.ion.nc
316Dumping basis to NetCDF file H.ion.nc
317coor:   Atomic-coordinates input format  =     Cartesian coordinates
318coor:                                          (in Angstroms)
319
320siesta: Atomic coordinates (Bohr) and species
321siesta:      0.00000   0.00000   0.00000  1        1
322siesta:      1.43052   1.10738   0.00000  2        2
323siesta:     -1.43052   1.10738   0.00000  2        3
324
325siesta: Automatic unit cell vectors (Ang):
326siesta:    7.286412    0.000000    0.000000
327siesta:    0.000000    5.746952    0.000000
328siesta:    0.000000    0.000000    5.621012
329
330siesta: System type = molecule
331
332initatomlists: Number of atoms, orbitals, and projectors:      3    23    34
333
334siesta: ******************** Simulation parameters ****************************
335siesta:
336siesta: The following are some of the parameters of the simulation.
337siesta: A complete list of the parameters used, including default values,
338siesta: can be found in file out.fdf
339siesta:
340redata: Spin configuration                          = none
341redata: Number of spin components                   = 1
342redata: Time-Reversal Symmetry                      = T
343redata: Spin spiral                                 = F
344redata: Long output                                 =   F
345redata: Number of Atomic Species                    =        2
346redata: Charge density info will appear in .RHO file
347redata: Write Mulliken Pop.                         = NO
348redata: Matel table size (NRTAB)                    =     1024
349redata: Mesh Cutoff                                 =    50.0000 Ry
350redata: Net charge of the system                    =     0.0000 |e|
351redata: Min. number of SCF Iter                     =        0
352redata: Max. number of SCF Iter                     =     1000
353redata: SCF convergence failure will abort job
354redata: SCF mix quantity                            = Hamiltonian
355redata: Mix DM or H after convergence               =   F
356redata: Recompute H after scf cycle                 =   F
357redata: Mix DM in first SCF step                    =   T
358redata: Write Pulay info on disk                    =   F
359redata: New DM Occupancy tolerance                  = 0.000000000001
360redata: No kicks to SCF
361redata: DM Mixing Weight for Kicks                  =     0.5000
362redata: Require Harris convergence for SCF          =   F
363redata: Harris energy tolerance for SCF             =     0.000100 eV
364redata: Require DM convergence for SCF              =   T
365redata: DM tolerance for SCF                        =     0.000100
366redata: Require EDM convergence for SCF             =   F
367redata: EDM tolerance for SCF                       =     0.001000 eV
368redata: Require H convergence for SCF               =   T
369redata: Hamiltonian tolerance for SCF               =     0.001000 eV
370redata: Require (free) Energy convergence for SCF   =   F
371redata: (free) Energy tolerance for SCF             =     0.000100 eV
372redata: Using Saved Data (generic)                  =   F
373redata: Use continuation files for DM               =   F
374redata: Neglect nonoverlap interactions             =   F
375redata: Method of Calculation                       = Diagonalization
376redata: Electronic Temperature                      =   299.9869 K
377redata: Fix the spin of the system                  =   F
378redata: Dynamics option                             = Broyden coord. optimization
379redata: Variable cell                               =   F
380redata: Maximum number of optimization moves        =       40
381redata: Force tolerance                             =     0.0100 eV/Ang
382mix.SCF: Pulay mixing                            = Pulay
383mix.SCF:    Variant                              = stable
384mix.SCF:    History steps                        = 3
385mix.SCF:    Linear mixing weight                 =     0.250000
386mix.SCF:    Mixing weight                        =     0.250000
387mix.SCF:    SVD condition                        = 0.1000E-07
388redata: Save all siesta data in one NC              =   F
389redata: ***********************************************************************
390
391%block SCF.Mixers
392  Pulay
393%endblock SCF.Mixers
394
395%block SCF.Mixer.Pulay
396  # Mixing method
397  method pulay
398  variant stable
399
400  # Mixing options
401  weight 0.2500
402  weight.linear 0.2500
403  history 3
404%endblock SCF.Mixer.Pulay
405
406DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
407Size of DM history Fstack: 1
408Total number of electrons:     8.000000
409Total ionic charge:     8.000000
410
411* ProcessorY, Blocksize:    2   3
412
413
414* Orbital distribution balance (max,min):     3     2
415
416 Kpoints in:            1 . Kpoints trimmed:            1
417
418siesta: k-grid: Number of k-points =     1
419siesta: k-grid: Cutoff (effective) =     2.811 Ang
420siesta: k-grid: Supercell and displacements
421siesta: k-grid:    1   0   0      0.000
422siesta: k-grid:    0   1   0      0.000
423siesta: k-grid:    0   0   1      0.000
424
425diag: Algorithm                                     = D&C
426diag: Parallel over k                               =   F
427diag: Use parallel 2D distribution                  =   T
428diag: Parallel block-size                           = 3
429diag: Parallel distribution                         =     2 x     4
430diag: Used triangular part                          = Lower
431diag: Absolute tolerance                            =  0.100E-15
432diag: Orthogonalization factor                      =  0.100E-05
433diag: Memory factor                                 =  1.0000
434
435
436ts: **************************************************************
437ts: Save H and S matrices                           =    F
438ts: Save DM and EDM matrices                        =    F
439ts: Only save the overlap matrix S                  =    F
440ts: **************************************************************
441
442************************ Begin: TS CHECKS AND WARNINGS ************************
443************************ End: TS CHECKS AND WARNINGS **************************
444
445
446                     ====================================
447                        Begin Broyden opt. move =      0
448                     ====================================
449
450outcell: Unit cell vectors (Ang):
451        7.286412    0.000000    0.000000
452        0.000000    5.746952    0.000000
453        0.000000    0.000000    5.621012
454
455outcell: Cell vector modules (Ang)   :    7.286412    5.746952    5.621012
456outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
457outcell: Cell volume (Ang**3)        :    235.3780
458<dSpData1D:S at geom step 0
459  <sparsity:sparsity for geom step 0
460    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
461  <dData1D:(new from dSpData1D) n=69, refcount: 1>
462refcount: 1>
463new_DM -- step:     1
464Initializing Density Matrix...
465DM filled with atomic data:
466<dSpData2D:DM initialized from atoms
467  <sparsity:sparsity for geom step 0
468    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
469  <dData2D:DM n=69 m=1, refcount: 1>
470refcount: 1>
471No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
472New grid distribution:   1
473           1       1:   16    1:    8    1:    3
474           2       1:   16    1:    8    4:    6
475           3       1:   16    1:    8    7:    9
476           4       1:   16    1:    8   10:   12
477           5       1:   16    9:   15    1:    3
478           6       1:   16    9:   15    4:    6
479           7       1:   16    9:   15    7:    9
480           8       1:   16    9:   15   10:   12
481
482InitMesh: MESH =    32 x    30 x    24 =       23040
483InitMesh: (bp) =    16 x    15 x    12 =        2880
484InitMesh: Mesh cutoff (required, used) =    50.000    50.384 Ry
485ExtMesh (bp) on 0 =    40 x    36 x    27 =       38880
486New grid distribution:   2
487           1       5:   16    5:   15    1:    4
488           2       5:   16    1:    4    1:    4
489           3       5:   16    1:    4    5:   12
490           4       1:    4    1:    4    5:   12
491           5       1:    4    5:   15    1:    4
492           6       1:    4    1:    4    1:    4
493           7       5:   16    5:   15    5:   12
494           8       1:    4    5:   15    5:   12
495New grid distribution:   3
496           1       1:    7    6:   15    1:    4
497           2       8:   16    1:    5    1:    5
498           3       1:    7    6:   15    5:   12
499           4       8:   16    1:    5    6:   12
500           5       8:   16    6:   15    1:    4
501           6       1:    7    1:    5    6:   12
502           7       8:   16    6:   15    5:   12
503           8       1:    7    1:    5    1:    5
504Setting up quadratic distribution...
505ExtMesh (bp) on 0 =    36 x    39 x    28 =       39312
506PhiOnMesh: Number of (b)points on node 0 =                  528
507PhiOnMesh: nlist on node 0 =                 2325
508
509stepf: Fermi-Dirac step function
510
511siesta: Program's energy decomposition (eV):
512siesta: Ebs     =       -86.527792
513siesta: Eions   =       815.854478
514siesta: Ena     =       175.155695
515siesta: Ekin    =       370.751214
516siesta: Enl     =       -67.181693
517siesta: Eso     =         0.000000
518siesta: Edftu   =         0.000000
519siesta: DEna    =       -13.606153
520siesta: DUscf   =         1.705518
521siesta: DUext   =         0.000000
522siesta: Exc     =      -116.213035
523siesta: eta*DQ  =         0.000000
524siesta: Emadel  =         0.000000
525siesta: Emeta   =         0.000000
526siesta: Emolmec =         0.000000
527siesta: Ekinion =         0.000000
528siesta: Eharris =      -467.643428
529siesta: Etot    =      -465.242933
530siesta: FreeEng =      -465.242933
531
532        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
533   scf:    1     -467.643428     -465.242933     -465.242933  1.438866 -4.255292  6.304075
534timer: Routine,Calls,Time,% = IterSCF        1       0.013   0.95
535   scf:    2     -466.123353     -465.762348     -465.762348  0.046623 -3.205179  2.536058
536   scf:    3     -465.848173     -465.834936     -465.834936  0.025062 -2.451504  0.346694
537   scf:    4     -465.839768     -465.838743     -465.838743  0.032085 -2.220985  0.154125
538   scf:    5     -465.839219     -465.839097     -465.839097  0.001539 -2.170061  0.035877
539   scf:    6     -465.839163     -465.839132     -465.839132  0.000287 -2.166871  0.020825
540   scf:    7     -465.839162     -465.839150     -465.839150  0.000343 -2.161606  0.002364
541   scf:    8     -465.839150     -465.839150     -465.839150  0.000327 -2.159810  0.000452
542   scf:    9     -465.839150     -465.839150     -465.839150  0.000010 -2.159692  0.000185
543
544SCF Convergence by DM+H criterion
545max |DM_out - DM_in|         :     0.0000102680
546max |H_out - H_in|      (eV) :     0.0001846165
547SCF cycle converged after 9 iterations
548
549Using DM_out to compute the final energy and forces
550No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
551
552siesta: E_KS(eV) =             -465.8392
553
554siesta: E_KS - E_eggbox =      -465.8392
555
556siesta: Atomic forces (eV/Ang):
557     1    0.000000   -0.459389    0.000000
558     2    0.690518    0.257683   -0.000000
559     3   -0.690518    0.257683   -0.000000
560----------------------------------------
561   Tot    0.000000    0.055978    0.000000
562----------------------------------------
563   Max    0.690518
564   Res    0.379689    sqrt( Sum f_i^2 / 3N )
565----------------------------------------
566   Max    0.690518    constrained
567
568Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -19.92       -3.51       22.43        0.00       -0.00       -0.00
569(Free)E + p*V (eV/cell)     -465.7903
570Target enthalpy (eV/cell)     -465.8392
571
572Broyden_optim: max_history for broyden:   6
573Broyden_optim: cycle on maxit: T
574Broyden_optim: initial inverse jacobian:   1.0000
575
576Broyden_optim: No of elements:      9
577
578                     ====================================
579                        Begin Broyden opt. move =      1
580                     ====================================
581
582outcell: Unit cell vectors (Ang):
583        7.286412    0.000000    0.000000
584        0.000000    5.746952    0.000000
585        0.000000    0.000000    5.621012
586
587outcell: Cell vector modules (Ang)   :    7.286412    5.746952    5.621012
588outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
589outcell: Cell volume (Ang**3)        :    235.3780
590<dSpData1D:S at geom step 1
591  <sparsity:sparsity for geom step 1
592    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
593  <dData1D:(new from dSpData1D) n=69, refcount: 1>
594refcount: 1>
595new_DM -- step:     2
596Re-using DM from previous geometries...
597Number of DMs in history: 1
598 DM extrapolation coefficients:
5991   1.00000
600New DM after history re-use:
601<dSpData2D:SpM extrapolated using coords
602  <sparsity:sparsity for geom step 1
603    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9>
604  <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
605refcount: 1>
606Note: For starting DM, Qtot, Tr[D*S] =          8.00000000          7.97110731
607No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
608New grid distribution:   1
609           1       1:   16    1:    8    1:    3
610           2       1:   16    1:    8    4:    6
611           3       1:   16    1:    8    7:    9
612           4       1:   16    1:    8   10:   12
613           5       1:   16    9:   15    1:    3
614           6       1:   16    9:   15    4:    6
615           7       1:   16    9:   15    7:    9
616           8       1:   16    9:   15   10:   12
617
618InitMesh: MESH =    32 x    30 x    24 =       23040
619InitMesh: (bp) =    16 x    15 x    12 =        2880
620InitMesh: Mesh cutoff (required, used) =    50.000    50.384 Ry
621ExtMesh (bp) on 0 =    40 x    36 x    27 =       38880
622New grid distribution:   2
623           1       5:   16    5:   15    1:    4
624           2       5:   16    1:    4    1:    4
625           3       5:   16    1:    4    5:   12
626           4       1:    4    1:    4    5:   12
627           5       1:    4    5:   15    1:    4
628           6       1:    4    1:    4    1:    4
629           7       5:   16    5:   15    5:   12
630           8       1:    4    5:   15    5:   12
631New grid distribution:   3
632           1       1:    7    6:   15    1:    4
633           2       8:   16    1:    5    1:    5
634           3       1:    7    6:   15    5:   12
635           4       8:   16    1:    5    6:   12
636           5       8:   16    6:   15    1:    4
637           6       1:    7    1:    5    6:   12
638           7       8:   16    6:   15    5:   12
639           8       1:    7    1:    5    1:    5
640Setting up quadratic distribution...
641ExtMesh (bp) on 0 =    36 x    39 x    28 =       39312
642PhiOnMesh: Number of (b)points on node 0 =                  528
643PhiOnMesh: nlist on node 0 =                 2325
644
645        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
646   scf:    1     -466.056234     -465.840905     -465.840905  0.038828 -2.103166  0.308335
647   scf:    2     -465.825138     -465.837220     -465.837220  0.013340 -2.298039  0.506884
648   scf:    3     -465.844587     -465.842606     -465.842606  0.008100 -2.176740  0.013431
649   scf:    4     -465.842622     -465.842615     -465.842615  0.001236 -2.182776  0.001492
650   scf:    5     -465.842615     -465.842615     -465.842615  0.000032 -2.183286  0.001051
651   scf:    6     -465.842615     -465.842615     -465.842615  0.000020 -2.183406  0.000508
652
653SCF Convergence by DM+H criterion
654max |DM_out - DM_in|         :     0.0000202838
655max |H_out - H_in|      (eV) :     0.0005075575
656SCF cycle converged after 6 iterations
657
658Using DM_out to compute the final energy and forces
659No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
660
661siesta: E_KS(eV) =             -465.8426
662
663siesta: Atomic forces (eV/Ang):
664     1    0.000000    1.169434    0.000000
665     2   -0.152586   -0.319714    0.000000
666     3    0.152586   -0.319714    0.000000
667----------------------------------------
668   Tot    0.000000    0.530006    0.000000
669----------------------------------------
670   Max    1.169434
671   Res    0.424077    sqrt( Sum f_i^2 / 3N )
672----------------------------------------
673   Max    1.169434    constrained
674
675Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -11.59        1.28       22.70       -0.00        0.00       -0.00
676(Free)E + p*V (eV/cell)     -466.4493
677Target enthalpy (eV/cell)     -465.8426
678
679                     ====================================
680                        Begin Broyden opt. move =      2
681                     ====================================
682
683outcell: Unit cell vectors (Ang):
684        7.286412    0.000000    0.000000
685        0.000000    5.746952    0.000000
686        0.000000    0.000000    5.621012
687
688outcell: Cell vector modules (Ang)   :    7.286412    5.746952    5.621012
689outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
690outcell: Cell volume (Ang**3)        :    235.3780
691<dSpData1D:S at geom step 2
692  <sparsity:sparsity for geom step 2
693    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
694  <dData1D:(new from dSpData1D) n=69, refcount: 1>
695refcount: 1>
696new_DM -- step:     3
697Re-using DM from previous geometries...
698Number of DMs in history: 1
699 DM extrapolation coefficients:
7001   1.00000
701New DM after history re-use:
702<dSpData2D:SpM extrapolated using coords
703  <sparsity:sparsity for geom step 2
704    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9>
705  <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
706refcount: 1>
707Note: For starting DM, Qtot, Tr[D*S] =          8.00000000          8.01703034
708No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
709New grid distribution:   1
710           1       1:   16    1:    8    1:    3
711           2       1:   16    1:    8    4:    6
712           3       1:   16    1:    8    7:    9
713           4       1:   16    1:    8   10:   12
714           5       1:   16    9:   15    1:    3
715           6       1:   16    9:   15    4:    6
716           7       1:   16    9:   15    7:    9
717           8       1:   16    9:   15   10:   12
718
719InitMesh: MESH =    32 x    30 x    24 =       23040
720InitMesh: (bp) =    16 x    15 x    12 =        2880
721InitMesh: Mesh cutoff (required, used) =    50.000    50.384 Ry
722ExtMesh (bp) on 0 =    40 x    36 x    27 =       38880
723New grid distribution:   2
724           1       5:   16    5:   15    1:    4
725           2       5:   16    1:    4    1:    4
726           3       5:   16    1:    4    5:   12
727           4       1:    4    1:    4    5:   12
728           5       1:    4    5:   15    1:    4
729           6       1:    4    1:    4    1:    4
730           7       5:   16    5:   15    5:   12
731           8       1:    4    5:   15    5:   12
732New grid distribution:   3
733           1       1:    7    6:   15    1:    4
734           2       8:   16    1:    5    1:    5
735           3       1:    7    6:   15    5:   12
736           4       8:   16    1:    5    6:   12
737           5       8:   16    6:   15    1:    4
738           6       1:    7    1:    5    6:   12
739           7       8:   16    6:   15    5:   12
740           8       1:    7    1:    5    1:    5
741Setting up quadratic distribution...
742ExtMesh (bp) on 0 =    36 x    39 x    28 =       39312
743PhiOnMesh: Number of (b)points on node 0 =                  528
744PhiOnMesh: nlist on node 0 =                 2314
745
746        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
747   scf:    1     -465.755191     -465.849168     -465.849168  0.021223 -2.172713  0.228134
748   scf:    2     -465.841415     -465.847370     -465.847370  0.009224 -2.025118  0.361682
749   scf:    3     -465.851009     -465.850026     -465.850026  0.005550 -2.115745  0.008238
750   scf:    4     -465.850032     -465.850029     -465.850029  0.000487 -2.110931  0.001069
751   scf:    5     -465.850029     -465.850029     -465.850029  0.000012 -2.110944  0.000677
752
753SCF Convergence by DM+H criterion
754max |DM_out - DM_in|         :     0.0000118567
755max |H_out - H_in|      (eV) :     0.0006773822
756SCF cycle converged after 5 iterations
757
758Using DM_out to compute the final energy and forces
759No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
760
761siesta: E_KS(eV) =             -465.8500
762
763siesta: Atomic forces (eV/Ang):
764     1   -0.000000   -0.035462    0.000000
765     2    0.159544   -0.008691    0.000000
766     3   -0.159544   -0.008691    0.000000
767----------------------------------------
768   Tot   -0.000000   -0.052844    0.000000
769----------------------------------------
770   Max    0.159544
771   Res    0.076243    sqrt( Sum f_i^2 / 3N )
772----------------------------------------
773   Max    0.159544    constrained
774
775Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -14.86       -1.42       22.54        0.00        0.00       -0.00
776(Free)E + p*V (eV/cell)     -466.1563
777Target enthalpy (eV/cell)     -465.8500
778
779                     ====================================
780                        Begin Broyden opt. move =      3
781                     ====================================
782
783outcell: Unit cell vectors (Ang):
784        7.286412    0.000000    0.000000
785        0.000000    5.746952    0.000000
786        0.000000    0.000000    5.621012
787
788outcell: Cell vector modules (Ang)   :    7.286412    5.746952    5.621012
789outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
790outcell: Cell volume (Ang**3)        :    235.3780
791<dSpData1D:S at geom step 3
792  <sparsity:sparsity for geom step 3
793    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
794  <dData1D:(new from dSpData1D) n=69, refcount: 1>
795refcount: 1>
796new_DM -- step:     4
797Re-using DM from previous geometries...
798Number of DMs in history: 1
799 DM extrapolation coefficients:
8001   1.00000
801New DM after history re-use:
802<dSpData2D:SpM extrapolated using coords
803  <sparsity:sparsity for geom step 3
804    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9>
805  <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
806refcount: 1>
807No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
808New grid distribution:   1
809           1       1:   16    1:    8    1:    3
810           2       1:   16    1:    8    4:    6
811           3       1:   16    1:    8    7:    9
812           4       1:   16    1:    8   10:   12
813           5       1:   16    9:   15    1:    3
814           6       1:   16    9:   15    4:    6
815           7       1:   16    9:   15    7:    9
816           8       1:   16    9:   15   10:   12
817
818InitMesh: MESH =    32 x    30 x    24 =       23040
819InitMesh: (bp) =    16 x    15 x    12 =        2880
820InitMesh: Mesh cutoff (required, used) =    50.000    50.384 Ry
821ExtMesh (bp) on 0 =    40 x    36 x    27 =       38880
822New grid distribution:   2
823           1       5:   16    5:   15    1:    4
824           2       5:   16    1:    4    1:    4
825           3       5:   16    1:    4    5:   12
826           4       1:    4    1:    4    5:   12
827           5       1:    4    5:   15    1:    4
828           6       1:    4    1:    4    1:    4
829           7       5:   16    5:   15    5:   12
830           8       1:    4    5:   15    5:   12
831New grid distribution:   3
832           1       1:    7    6:   15    1:    4
833           2       8:   16    1:    5    1:    5
834           3       1:    7    6:   15    5:   12
835           4       8:   16    1:    5    6:   12
836           5       8:   16    6:   15    1:    4
837           6       1:    7    1:    5    6:   12
838           7       8:   16    6:   15    5:   12
839           8       1:    7    1:    5    1:    5
840Setting up quadratic distribution...
841ExtMesh (bp) on 0 =    36 x    39 x    28 =       39312
842PhiOnMesh: Number of (b)points on node 0 =                  528
843PhiOnMesh: nlist on node 0 =                 2306
844
845        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
846   scf:    1     -465.877413     -465.850773     -465.850773  0.006343 -2.087079  0.012069
847   scf:    2     -465.850842     -465.850839     -465.850839  0.000502 -2.082997  0.007148
848   scf:    3     -465.850843     -465.850842     -465.850842  0.000134 -2.084575  0.001594
849   scf:    4     -465.850842     -465.850842     -465.850842  0.000080 -2.085218  0.000074
850
851SCF Convergence by DM+H criterion
852max |DM_out - DM_in|         :     0.0000796890
853max |H_out - H_in|      (eV) :     0.0000738619
854SCF cycle converged after 4 iterations
855
856Using DM_out to compute the final energy and forces
857No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
858
859siesta: E_KS(eV) =             -465.8508
860
861siesta: Atomic forces (eV/Ang):
862     1    0.000001   -0.026001    0.000000
863     2    0.028985   -0.047256    0.000000
864     3   -0.028985   -0.047255    0.000000
865----------------------------------------
866   Tot    0.000001   -0.120512    0.000000
867----------------------------------------
868   Max    0.047256
869   Res    0.027533    sqrt( Sum f_i^2 / 3N )
870----------------------------------------
871   Max    0.047256    constrained
872
873Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -13.62       -1.12       22.55       -0.00        0.00        0.00
874(Free)E + p*V (eV/cell)     -466.2333
875Target enthalpy (eV/cell)     -465.8508
876
877                     ====================================
878                        Begin Broyden opt. move =      4
879                     ====================================
880
881outcell: Unit cell vectors (Ang):
882        7.286412    0.000000    0.000000
883        0.000000    5.746952    0.000000
884        0.000000    0.000000    5.621012
885
886outcell: Cell vector modules (Ang)   :    7.286412    5.746952    5.621012
887outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
888outcell: Cell volume (Ang**3)        :    235.3780
889<dSpData1D:S at geom step 4
890  <sparsity:sparsity for geom step 4
891    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
892  <dData1D:(new from dSpData1D) n=69, refcount: 1>
893refcount: 1>
894new_DM -- step:     5
895Re-using DM from previous geometries...
896Number of DMs in history: 1
897 DM extrapolation coefficients:
8981   1.00000
899New DM after history re-use:
900<dSpData2D:SpM extrapolated using coords
901  <sparsity:sparsity for geom step 4
902    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9>
903  <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
904refcount: 1>
905No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
906New grid distribution:   1
907           1       1:   16    1:    8    1:    3
908           2       1:   16    1:    8    4:    6
909           3       1:   16    1:    8    7:    9
910           4       1:   16    1:    8   10:   12
911           5       1:   16    9:   15    1:    3
912           6       1:   16    9:   15    4:    6
913           7       1:   16    9:   15    7:    9
914           8       1:   16    9:   15   10:   12
915
916InitMesh: MESH =    32 x    30 x    24 =       23040
917InitMesh: (bp) =    16 x    15 x    12 =        2880
918InitMesh: Mesh cutoff (required, used) =    50.000    50.384 Ry
919ExtMesh (bp) on 0 =    40 x    36 x    27 =       38880
920New grid distribution:   2
921           1       5:   16    5:   15    1:    4
922           2       5:   16    1:    4    1:    4
923           3       5:   16    1:    4    5:   12
924           4       1:    4    1:    4    5:   12
925           5       1:    4    5:   15    1:    4
926           6       1:    4    1:    4    1:    4
927           7       5:   16    5:   15    5:   12
928           8       1:    4    5:   15    5:   12
929New grid distribution:   3
930           1       1:    7    6:   15    1:    4
931           2       8:   16    1:    5    1:    5
932           3       1:    7    6:   15    5:   12
933           4       8:   16    1:    5    6:   12
934           5       8:   16    6:   15    1:    4
935           6       1:    7    1:    5    6:   12
936           7       8:   16    6:   15    5:   12
937           8       1:    7    1:    5    1:    5
938Setting up quadratic distribution...
939ExtMesh (bp) on 0 =    36 x    39 x    28 =       39312
940PhiOnMesh: Number of (b)points on node 0 =                  528
941PhiOnMesh: nlist on node 0 =                 2313
942
943        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
944   scf:    1     -465.870406     -465.850896     -465.850896  0.003061 -2.073242  0.017221
945   scf:    2     -465.850865     -465.850889     -465.850889  0.000674 -2.082874  0.023024
946   scf:    3     -465.850904     -465.850900     -465.850900  0.000389 -2.077098  0.001493
947   scf:    4     -465.850900     -465.850900     -465.850900  0.000104 -2.077632  0.000182
948   scf:    5     -465.850900     -465.850900     -465.850900  0.000002 -2.077657  0.000117
949
950SCF Convergence by DM+H criterion
951max |DM_out - DM_in|         :     0.0000015758
952max |H_out - H_in|      (eV) :     0.0001169067
953SCF cycle converged after 5 iterations
954
955Using DM_out to compute the final energy and forces
956No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
957
958siesta: E_KS(eV) =             -465.8509
959
960siesta: Atomic forces (eV/Ang):
961     1   -0.000031    0.281375    0.000000
962     2   -0.055803   -0.086996   -0.000000
963     3    0.055815   -0.087004   -0.000000
964----------------------------------------
965   Tot   -0.000019    0.107375   -0.000000
966----------------------------------------
967   Max    0.281375
968   Res    0.105693    sqrt( Sum f_i^2 / 3N )
969----------------------------------------
970   Max    0.281375    constrained
971
972Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -12.80       -0.77       22.57        0.00        0.00       -0.00
973(Free)E + p*V (eV/cell)     -466.2917
974Target enthalpy (eV/cell)     -465.8509
975
976                     ====================================
977                        Begin Broyden opt. move =      5
978                     ====================================
979
980outcell: Unit cell vectors (Ang):
981        7.286412    0.000000    0.000000
982        0.000000    5.746952    0.000000
983        0.000000    0.000000    5.621012
984
985outcell: Cell vector modules (Ang)   :    7.286412    5.746952    5.621012
986outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
987outcell: Cell volume (Ang**3)        :    235.3780
988<dSpData1D:S at geom step 5
989  <sparsity:sparsity for geom step 5
990    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
991  <dData1D:(new from dSpData1D) n=69, refcount: 1>
992refcount: 1>
993new_DM -- step:     6
994Re-using DM from previous geometries...
995Number of DMs in history: 1
996 DM extrapolation coefficients:
9971   1.00000
998New DM after history re-use:
999<dSpData2D:SpM extrapolated using coords
1000  <sparsity:sparsity for geom step 5
1001    nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9>
1002  <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>
1003refcount: 1>
1004No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
1005New grid distribution:   1
1006           1       1:   16    1:    8    1:    3
1007           2       1:   16    1:    8    4:    6
1008           3       1:   16    1:    8    7:    9
1009           4       1:   16    1:    8   10:   12
1010           5       1:   16    9:   15    1:    3
1011           6       1:   16    9:   15    4:    6
1012           7       1:   16    9:   15    7:    9
1013           8       1:   16    9:   15   10:   12
1014
1015InitMesh: MESH =    32 x    30 x    24 =       23040
1016InitMesh: (bp) =    16 x    15 x    12 =        2880
1017InitMesh: Mesh cutoff (required, used) =    50.000    50.384 Ry
1018ExtMesh (bp) on 0 =    40 x    36 x    27 =       38880
1019New grid distribution:   2
1020           1       5:   16    5:   15    1:    4
1021           2       5:   16    1:    4    1:    4
1022           3       5:   16    1:    4    5:   12
1023           4       1:    4    1:    4    5:   12
1024           5       1:    4    5:   15    1:    4
1025           6       1:    4    1:    4    1:    4
1026           7       5:   16    5:   15    5:   12
1027           8       1:    4    5:   15    5:   12
1028New grid distribution:   3
1029           1       1:    7    6:   15    1:    4
1030           2       8:   16    1:    5    1:    5
1031           3       1:    7    6:   15    5:   12
1032           4       8:   16    1:    5    6:   12
1033           5       8:   16    6:   15    1:    4
1034           6       1:    7    1:    5    6:   12
1035           7       8:   16    6:   15    5:   12
1036           8       1:    7    1:    5    1:    5
1037Setting up quadratic distribution...
1038ExtMesh (bp) on 0 =    36 x    39 x    28 =       39312
1039PhiOnMesh: Number of (b)points on node 0 =                  528
1040PhiOnMesh: nlist on node 0 =                 2309
1041
1042        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
1043   scf:    1     -465.831273     -465.851283     -465.851283  0.005486 -2.069243  0.070285
1044   scf:    2     -465.850596     -465.851125     -465.851125  0.002795 -2.024195  0.108810
1045   scf:    3     -465.851450     -465.851362     -465.851362  0.001688 -2.051800  0.002781
1046   scf:    4     -465.851363     -465.851363     -465.851363  0.000126 -2.050467  0.000451
1047   scf:    5     -465.851363     -465.851363     -465.851363  0.000005 -2.050464  0.000316
1048
1049SCF Convergence by DM+H criterion
1050max |DM_out - DM_in|         :     0.0000054818
1051max |H_out - H_in|      (eV) :     0.0003155932
1052SCF cycle converged after 5 iterations
1053
1054Using DM_out to compute the final energy and forces
1055No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:       3      23
1056
1057siesta: E_KS(eV) =             -465.8514
1058
1059siesta: Atomic forces (eV/Ang):
1060     1    0.000133    0.000734    0.000000
1061     2   -0.001659   -0.004586   -0.000001
1062     3    0.001601   -0.004544   -0.000000
1063----------------------------------------
1064   Tot    0.000076   -0.008396   -0.000001
1065----------------------------------------
1066   Max    0.004586
1067   Res    0.002299    sqrt( Sum f_i^2 / 3N )
1068----------------------------------------
1069   Max    0.004586    constrained
1070
1071Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -13.41       -1.43       22.53        0.00        0.00        0.00
1072(Free)E + p*V (eV/cell)     -466.2279
1073Target enthalpy (eV/cell)     -465.8514
1074
1075outcoor: Relaxed atomic coordinates (Ang):
1076   -0.00000066    0.00082758    0.00000002   1       1  O
1077    0.77741353    0.57985655   -0.00000000   2       2  H
1078   -0.77741324    0.57985639   -0.00000000   2       3  H
1079
1080siesta: Program's energy decomposition (eV):
1081siesta: Ebs     =      -103.934226
1082siesta: Eions   =       815.854478
1083siesta: Ena     =       175.070605
1084siesta: Ekin    =       349.719732
1085siesta: Enl     =       -61.529254
1086siesta: Eso     =         0.000000
1087siesta: Edftu   =         0.000000
1088siesta: DEna    =        -1.354837
1089siesta: DUscf   =         0.730222
1090siesta: DUext   =         0.000000
1091siesta: Exc     =      -112.633354
1092siesta: eta*DQ  =         0.000000
1093siesta: Emadel  =         0.000000
1094siesta: Emeta   =         0.000000
1095siesta: Emolmec =         0.000000
1096siesta: Ekinion =         0.000000
1097siesta: Eharris =      -465.851363
1098siesta: Etot    =      -465.851363
1099siesta: FreeEng =      -465.851363
1100
1101siesta: Final energy (eV):
1102siesta:  Band Struct. =    -103.934226
1103siesta:       Kinetic =     349.719732
1104siesta:       Hartree =     380.866762
1105siesta:       Edftu   =       0.000000
1106siesta:       Eso     =       0.000000
1107siesta:    Ext. field =       0.000000
1108siesta:   Exch.-corr. =    -112.633354
1109siesta:  Ion-electron =   -1067.814487
1110siesta:       Ion-ion =     -15.990016
1111siesta:       Ekinion =       0.000000
1112siesta:         Total =    -465.851363
1113siesta:         Fermi =      -2.050464
1114
1115siesta: Stress tensor (static) (eV/Ang**3):
1116siesta:    -0.008369    0.000000    0.000000
1117siesta:     0.000000   -0.000891   -0.000000
1118siesta:     0.000000    0.000000    0.014059
1119
1120siesta: Cell volume =        235.378012 Ang**3
1121
1122siesta: Pressure (static):
1123siesta:                Solid            Molecule  Units
1124siesta:          -0.00001742         -0.00001735  Ry/Bohr**3
1125siesta:          -0.00159973         -0.00159324  eV/Ang**3
1126siesta:          -2.56307472         -2.55268400  kBar
1127(Free)E+ p_basis*V_orbitals  =        -465.266196
1128(Free)Eharris+ p_basis*V_orbitals  =        -465.266196
1129
1130siesta: Electric dipole (a.u.)  =    0.000001    0.550343    0.000000
1131siesta: Electric dipole (Debye) =    0.000002    1.398832    0.000000
1132
1133cite: Please see "h2o_op_broyden.bib" for an exhaustive BiBTeX file.
1134cite: Please clearly indicate Siesta version in published work: v4.1-b4-351
1135cite: This calculation has made use of the following articles
1136cite: which are encouraged to be cited in a published work.
1137        Primary SIESTA paper
1138          DOI: www.doi.org/10.1088/0953-8984/14/11/302
1139
1140>> End of run:  22-JAN-2021  23:10:42
1141Job completed
1142