1
Siesta Version : siesta-4.1-1033
2
Architecture : x86_64-linux-n-62-18-18
3
Compiler version: GNU Fortran (GCC) 7.3.0
4
Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto
5
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/XeonE5-2665/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/XeonE5-2665/libxml2/2.9.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hwloc/1.11.9/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openmpi/3.0.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/szip/2.1.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/hdf5/1.8.18/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/pnetcdf/1.8.1/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/netcdf/4.6.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/parmetis/4.0.3/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scalapack/204/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/openblas/0.2.20/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/scotch/6.0.4/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/mumps/5.1.2/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/fftw/3.3.7/gnu-7.3.0/include -I/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/elpa/2017.05.003/gnu-7.3.0/include/elpa -DSIESTA__ELPA -DMPI -D1 -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DSIESTA__MRRR
6
Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -lopenblas -L/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2018-feb/XeonE5-2665/flook/0.7.0/gnu-7.3.0/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis
10
NetCDF-4 MPI-IO support
11
METIS ordering support
13
* Running on 8 nodes in parallel
14
>> Start of run: 5-NOV-2018 11:06:15
16
***********************
18
***********************
20
reinit: Reading from ../si001-ldos.fdf
22
reinit: -----------------------------------------------------------------------
23
reinit: System Name: Si(100)-2x1 3 layers (H-saturated
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: si001-ldos
26
reinit: -----------------------------------------------------------------------
28
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
29
Species number: 1 Atomic number: 14 Label: Si
30
Species number: 2 Atomic number: 1 Label: H
32
Ground state valence configuration: 3s02 3p02
33
Reading pseudopotential information in formatted form from Si.psf
35
Valence configuration for pseudopotential generation:
40
Ground state valence configuration: 1s01
41
Reading pseudopotential information in formatted form from H.psf
43
Valence configuration for pseudopotential generation:
48
For Si, standard SIESTA heuristics set lmxkb to 3
49
(one more than the basis l, including polarization orbitals).
50
Use PS.lmax or PS.KBprojectors blocks to override.
51
For H, standard SIESTA heuristics set lmxkb to 2
52
(one more than the basis l, including polarization orbitals).
53
Use PS.lmax or PS.KBprojectors blocks to override.
56
===============================================================================
57
Si Z= 14 Mass= 28.090 Charge= 0.17977+309
58
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
59
L=0 Nsemic=0 Cnfigmx=3
68
lambdas: 1.0000 1.0000
69
L=1 Nsemic=0 Cnfigmx=3
78
lambdas: 1.0000 1.0000
79
-------------------------------------------------------------------------------
80
L=0 Nkbl=1 erefs: 0.17977+309
81
L=1 Nkbl=1 erefs: 0.17977+309
82
L=2 Nkbl=1 erefs: 0.17977+309
83
L=3 Nkbl=1 erefs: 0.17977+309
84
===============================================================================
87
atom: Called for Si (Z = 14)
89
read_vps: Pseudopotential generation method:
90
read_vps: ATM3 Troullier-Martins
91
Total valence charge: 4.00000
93
xc_check: Exchange-correlation functional:
94
xc_check: Ceperley-Alder
95
V l=0 = -2*Zval/r beyond r= 2.5494
96
V l=1 = -2*Zval/r beyond r= 2.5494
97
V l=2 = -2*Zval/r beyond r= 2.5494
98
V l=3 = -2*Zval/r beyond r= 2.5494
99
All V_l potentials equal beyond r= 1.8652
100
This should be close to max(r_c) in ps generation
101
All pots = -2*Zval/r beyond r= 2.5494
102
Using large-core scheme for Vlocal
104
atom: Estimated core radius 2.54944
106
atom: Including non-local core corrections could be a good idea
107
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.85303
108
atom: Maximum radius for r*vlocal+2*Zval: 2.58151
109
GHOST: No ghost state for L = 0
110
GHOST: No ghost state for L = 1
111
GHOST: No ghost state for L = 2
112
GHOST: No ghost state for L = 3
114
KBgen: Kleinman-Bylander projectors:
115
l= 0 rc= 1.936440 el= -0.796617 Ekb= 4.661340 kbcos= 0.299756
116
l= 1 rc= 1.936440 el= -0.307040 Ekb= 1.494238 kbcos= 0.301471
117
l= 2 rc= 1.936440 el= 0.002313 Ekb= -2.808672 kbcos= -0.054903
118
l= 3 rc= 1.936440 el= 0.003402 Ekb= -0.959059 kbcos= -0.005513
120
KBgen: Total number of Kleinman-Bylander projectors: 16
121
atom: -------------------------------------------------------------------------
123
atom: SANKEY-TYPE ORBITALS:
124
atom: Selected multiple-zeta basis: split
126
SPLIT: Orbitals with angular momentum L= 0
128
SPLIT: Basis orbitals for state 3s
130
SPLIT: PAO cut-off radius determined from an
131
SPLIT: energy shift= 0.014700 Ry
138
potential(screened) = -1.338491
139
potential(ionic) = -3.803943
146
potential(screened) = -1.657217
147
potential(ionic) = -4.272900
149
SPLIT: Orbitals with angular momentum L= 1
151
SPLIT: Basis orbitals for state 3p
153
SPLIT: PAO cut-off radius determined from an
154
SPLIT: energy shift= 0.014700 Ry
161
potential(screened) = -1.156682
162
potential(ionic) = -3.408656
169
potential(screened) = -1.607114
170
potential(ionic) = -4.136814
172
POLgen: Perturbative polarization orbital with L= 2
174
POLgen: Polarization orbital for state 3p
180
potential(screened) = -0.849535
181
potential(ionic) = -2.900468
182
atom: Total number of Sankey-type orbitals: 13
184
atm_pop: Valence configuration (for local Pseudopot. screening):
187
Vna: chval, zval: 4.00000 4.00000
189
Vna: Cut-off radius for the neutral-atom potential: 6.429618
191
atom: _________________________________________________________________________
194
===============================================================================
195
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
196
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
197
L=0 Nsemic=0 Cnfigmx=1
206
lambdas: 1.0000 1.0000
207
-------------------------------------------------------------------------------
208
L=0 Nkbl=1 erefs: 0.17977+309
209
L=1 Nkbl=1 erefs: 0.17977+309
210
L=2 Nkbl=1 erefs: 0.17977+309
211
===============================================================================
214
atom: Called for H (Z = 1)
216
read_vps: Pseudopotential generation method:
217
read_vps: ATM3 Troullier-Martins
218
Total valence charge: 1.00000
220
xc_check: Exchange-correlation functional:
221
xc_check: Ceperley-Alder
222
V l=0 = -2*Zval/r beyond r= 1.2343
223
V l=1 = -2*Zval/r beyond r= 1.2189
224
V l=2 = -2*Zval/r beyond r= 1.2189
225
All V_l potentials equal beyond r= 1.2343
226
This should be close to max(r_c) in ps generation
227
All pots = -2*Zval/r beyond r= 1.2343
229
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
230
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
231
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
232
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
233
GHOST: No ghost state for L = 0
234
GHOST: No ghost state for L = 1
235
GHOST: No ghost state for L = 2
237
KBgen: Kleinman-Bylander projectors:
238
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
239
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
240
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
242
KBgen: Total number of Kleinman-Bylander projectors: 9
243
atom: -------------------------------------------------------------------------
245
atom: SANKEY-TYPE ORBITALS:
246
atom: Selected multiple-zeta basis: split
248
SPLIT: Orbitals with angular momentum L= 0
250
SPLIT: Basis orbitals for state 1s
252
SPLIT: PAO cut-off radius determined from an
253
SPLIT: energy shift= 0.014700 Ry
260
potential(screened) = -1.360214
261
potential(ionic) = -1.894198
268
potential(screened) = -2.091238
269
potential(ionic) = -2.676134
271
POLgen: Perturbative polarization orbital with L= 1
273
POLgen: Polarization orbital for state 1s
279
potential(screened) = -0.666290
280
potential(ionic) = -1.141575
281
atom: Total number of Sankey-type orbitals: 5
283
atm_pop: Valence configuration (for local Pseudopot. screening):
285
Vna: chval, zval: 1.00000 1.00000
287
Vna: Cut-off radius for the neutral-atom potential: 5.075940
289
atom: _________________________________________________________________________
291
prinput: Basis input ----------------------------------------------------------
295
%block ChemicalSpeciesLabel
296
1 14 Si # Species index, atomic number, species label
297
2 1 H # Species index, atomic number, species label
298
%endblock ChemicalSpeciesLabel
300
%block PAO.Basis # Define Basis set
301
Si 2 # Species label, number of l-shells
302
n=3 0 2 # n, l, Nzeta
305
n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
308
H 1 # Species label, number of l-shells
309
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
314
prinput: ----------------------------------------------------------------------
316
Dumping basis to NetCDF file Si.ion.nc
317
Dumping basis to NetCDF file H.ion.nc
318
coor: Atomic-coordinates input format = Cartesian coordinates
319
coor: (in units of alat)
321
siesta: WARNING: XV file not found
323
siesta: Atomic coordinates (Bohr) and species
324
siesta: -0.00017 2.11611 1.37174 1 1
325
siesta: 0.00010 6.16119 0.15912 1 2
326
siesta: 3.60770 -0.03789 2.38183 1 3
327
siesta: 3.60795 7.06713 2.48242 1 4
328
siesta: 3.60787 3.60787 5.10224 1 5
329
siesta: 3.60787 10.82360 5.10224 1 6
330
siesta: 1.45758 3.60787 6.88886 2 7
331
siesta: 5.75816 3.60787 6.88886 2 8
332
siesta: 1.45758 10.82360 6.88886 2 9
333
siesta: 5.75816 10.82360 6.88886 2 10
335
siesta: System type = slab
337
initatomlists: Number of atoms, orbitals, and projectors: 10 98 132
339
coxmol: Writing XMOL coordinates into file si001-ldos.xyz
341
siesta: ******************** Simulation parameters ****************************
343
siesta: The following are some of the parameters of the simulation.
344
siesta: A complete list of the parameters used, including default values,
345
siesta: can be found in file out.fdf
347
redata: Spin configuration = none
348
redata: Number of spin components = 1
349
redata: Time-Reversal Symmetry = T
350
redata: Spin-spiral = F
351
redata: Long output = F
352
redata: Number of Atomic Species = 2
353
redata: Charge density info will appear in .RHO file
354
redata: Write Mulliken Pop. = Atomic and Orbital charges
355
redata: Matel table size (NRTAB) = 1024
356
redata: Mesh Cutoff = 100.0000 Ry
357
redata: Net charge of the system = 0.0000 |e|
358
redata: Min. number of SCF Iter = 0
359
redata: Max. number of SCF Iter = 1000
360
redata: SCF convergence failure will abort job
361
redata: SCF mix quantity = Hamiltonian
362
redata: Mix DM or H after convergence = F
363
redata: Recompute H after scf cycle = F
364
redata: Mix DM in first SCF step = T
365
redata: Write Pulay info on disk = F
366
redata: New DM Mixing Weight = 0.1000
367
redata: New DM Occupancy tolerance = 0.000000000001
368
redata: No kicks to SCF
369
redata: DM Mixing Weight for Kicks = 0.5000
370
redata: Require Harris convergence for SCF = F
371
redata: Harris energy tolerance for SCF = 0.000100 eV
372
redata: Require DM convergence for SCF = T
373
redata: DM tolerance for SCF = 0.000100
374
redata: Require EDM convergence for SCF = F
375
redata: EDM tolerance for SCF = 0.001000 eV
376
redata: Require H convergence for SCF = T
377
redata: Hamiltonian tolerance for SCF = 0.001000 eV
378
redata: Require (free) Energy convergence for SCF = F
379
redata: (free) Energy tolerance for SCF = 0.000100 eV
380
redata: Using Saved Data (generic) = F
381
redata: Use continuation files for DM = T
382
redata: Neglect nonoverlap interactions = F
383
redata: Method of Calculation = Diagonalization
384
redata: Electronic Temperature = 299.9869 K
385
redata: Fix the spin of the system = F
386
redata: Dynamics option = Single-point calculation
387
mix.SCF: Pulay mixing = Pulay
388
mix.SCF: Variant = stable
389
mix.SCF: History steps = 3
390
mix.SCF: Linear mixing weight = 0.100000
391
mix.SCF: Mixing weight = 0.100000
392
mix.SCF: SVD condition = 0.1000E-07
393
redata: Save all siesta data in one NC = F
394
redata: ***********************************************************************
400
%block SCF.Mixer.Pulay
409
%endblock SCF.Mixer.Pulay
411
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
412
Size of DM history Fstack: 1
413
Total number of electrons: 28.000000
414
Total ionic charge: 28.000000
416
* ProcessorY, Blocksize: 2 13
419
* Orbital distribution balance (max,min): 13 7
421
Kpoints in: 15 . Kpoints trimmed: 15
423
siesta: k-grid: Number of k-points = 15
424
siesta: k-grid: Cutoff (effective) = 9.546 Ang
425
siesta: k-grid: Supercell and displacements
426
siesta: k-grid: 5 0 0 0.000
427
siesta: k-grid: 0 3 0 0.000
428
siesta: k-grid: 0 0 2 0.500
430
diag: Algorithm = D&C
431
diag: Parallel over k = F
432
diag: Use parallel 2D distribution = T
433
diag: Parallel block-size = 13
434
diag: Parallel distribution = 2 x 4
435
diag: Used triangular part = Lower
436
diag: Absolute tolerance = 0.100E-15
437
diag: Orthogonalization factor = 0.100E-05
438
diag: Memory factor = 1.0000
440
superc: Internal auxiliary supercell: 5 x 3 x 1 = 15
441
superc: Number of atoms, orbitals, and projectors: 150 1470 1980
444
ts: **************************************************************
445
ts: Save H and S matrices = F
446
ts: Save DM and EDM matrices = F
447
ts: Fix Hartree potential = F
448
ts: Only save the overlap matrix S = F
449
ts: **************************************************************
451
************************ Begin: TS CHECKS AND WARNINGS ************************
452
************************ End: TS CHECKS AND WARNINGS **************************
455
====================================
456
Single-point calculation
457
====================================
459
outcoor: Atomic coordinates (scaled):
460
-0.00002372 0.29326368 0.19010387 1 1 Si
461
0.00001337 0.85385554 0.02205212 1 2 Si
462
0.49997747 -0.00525118 0.33008893 1 3 Si
463
0.50001096 0.97940531 0.34402895 1 4 Si
464
0.50000000 0.50000000 0.70710000 1 5 Si
465
0.50000000 1.50000000 0.70710000 1 6 Si
466
0.20200000 0.50000000 0.95470000 2 7 H
467
0.79800000 0.50000000 0.95470000 2 8 H
468
0.20200000 1.50000000 0.95470000 2 9 H
469
0.79800000 1.50000000 0.95470000 2 10 H
471
superc: Internal auxiliary supercell: 5 x 3 x 1 = 15
472
superc: Number of atoms, orbitals, and projectors: 150 1470 1980
474
outcell: Unit cell vectors (Ang):
475
3.818400 0.000000 0.000000
476
0.000000 7.636800 0.000000
477
0.000000 0.000000 11.455200
479
outcell: Cell vector modules (Ang) : 3.818400 7.636800 11.455200
480
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
481
outcell: Cell volume (Ang**3) : 334.0377
482
<dSpData1D:S at geom step 0
483
<sparsity:sparsity for geom step 0
484
nrows_g=98 nrows=13 sparsity=.6013 nnzs=5775, refcount: 7>
485
<dData1D:(new from dSpData1D) n=5775, refcount: 1>
488
Initializing Density Matrix...
490
Attempting to read DM from file... Failed...
491
DM filled with atomic data:
492
<dSpData2D:DM initialized from atoms
493
<sparsity:sparsity for geom step 0
494
nrows_g=98 nrows=13 sparsity=.6013 nnzs=5775, refcount: 8>
495
<dData2D:DM n=5775 m=1, refcount: 1>
497
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 16 158
498
New grid distribution: 1
504
6 1: 12 13: 24 10: 18
505
7 1: 12 13: 24 19: 27
506
8 1: 12 13: 24 28: 36
508
InitMesh: MESH = 24 x 48 x 72 = 82944
509
InitMesh: (bp) = 12 x 24 x 36 = 10368
510
InitMesh: Mesh cutoff (required, used) = 100.000 109.185 Ry
511
ExtMesh (bp) on 0 = 56 x 56 x 53 = 166208
512
New grid distribution: 2
519
7 1: 12 11: 24 12: 36
521
New grid distribution: 3
528
7 1: 12 13: 24 15: 29
529
8 1: 12 13: 24 30: 36
530
Setting up quadratic distribution...
531
ExtMesh (bp) on 0 = 56 x 58 x 48 = 155904
532
PhiOnMesh: Number of (b)points on node 0 = 672
533
PhiOnMesh: nlist on node 0 = 47284
535
stepf: Fermi-Dirac step function
537
siesta: Program's energy decomposition (eV):
538
siesta: Ebs = -267.701880
539
siesta: Eions = 1221.235657
540
siesta: Ena = 369.291243
541
siesta: Ekin = 312.749665
542
siesta: Enl = 66.805196
543
siesta: Eso = 0.000000
544
siesta: Eldau = 0.000000
545
siesta: DEna = -1.926525
546
siesta: DUscf = 4.747274
547
siesta: DUext = 0.000000
548
siesta: Enegf = 0.000000
549
siesta: Exc = -232.890317
550
siesta: eta*DQ = 0.000000
551
siesta: Emadel = 0.000000
552
siesta: Emeta = 0.000000
553
siesta: Emolmec = 0.000000
554
siesta: Ekinion = 0.000000
555
siesta: Eharris = -700.027627
556
siesta: Etot = -702.459121
557
siesta: FreeEng = -702.459121
559
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
560
scf: 1 -700.027627 -702.459121 -702.459121 1.754952 -4.498639 5.292090
561
timer: Routine,Calls,Time,% = IterSCF 1 0.473 15.42
562
scf: 2 -703.740550 -703.149844 -703.149845 0.018011 -4.504155 3.916653
563
scf: 3 -703.972485 -703.748273 -703.748347 0.039074 -4.468924 1.153704
564
scf: 4 -703.877459 -703.824130 -703.824223 0.017379 -4.360200 0.614447
565
scf: 5 -703.853884 -703.841592 -703.841770 0.008602 -4.286732 0.321013
566
scf: 6 -703.848292 -703.845349 -703.845583 0.003666 -4.245388 0.225973
567
scf: 7 -703.851214 -703.849335 -703.849569 0.003554 -4.208340 0.085489
568
scf: 8 -703.849994 -703.849712 -703.849933 0.000756 -4.204480 0.048349
569
scf: 9 -703.849957 -703.849871 -703.850084 0.000828 -4.202239 0.024425
570
scf: 10 -703.849937 -703.849906 -703.850120 0.000245 -4.200992 0.023078
571
scf: 11 -703.849984 -703.849951 -703.850171 0.000567 -4.198002 0.014561
572
scf: 12 -703.849975 -703.849964 -703.850189 0.000303 -4.196043 0.007415
573
scf: 13 -703.849971 -703.849968 -703.850193 0.000131 -4.195061 0.005374
574
scf: 14 -703.849969 -703.849969 -703.850194 0.000081 -4.194533 0.002393
575
scf: 15 -703.849970 -703.849969 -703.850195 0.000035 -4.194330 0.001560
576
scf: 16 -703.849970 -703.849970 -703.850196 0.000085 -4.194013 0.000840
578
SCF Convergence by DM+H criterion
579
max |DM_out - DM_in| : 0.0000849579
580
max |H_out - H_in| (eV) : 0.0008396231
581
SCF cycle converged after 16 iterations
583
Using DM_out to compute the final energy and forces
584
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 16 158
586
siesta: E_KS(eV) = -703.8500
588
siesta: E_KS - E_eggbox = -703.8500
590
siesta: Atomic forces (eV/Ang):
591
1 -0.000199 -0.418765 -0.153280
592
2 -0.000163 0.403489 -0.809552
593
3 0.000074 -0.071197 0.343135
594
4 -0.000113 0.427213 0.620443
595
5 -0.000043 0.255194 0.546009
596
6 -0.000029 -0.498323 -1.020642
597
7 -0.378438 -0.155987 0.271328
598
8 0.378451 -0.156030 0.271311
599
9 -0.285505 0.093815 -0.019947
600
10 0.285514 0.093909 -0.019961
601
----------------------------------------
602
Tot -0.000450 -0.026682 0.028846
603
----------------------------------------
605
Res 0.366260 sqrt( Sum f_i^2 / 3N )
606
----------------------------------------
607
Max 1.020642 constrained
609
Stress-tensor-Voigt (kbar): -48.24 11.32 -7.30 -0.00 4.13 0.00
610
(Free)E + p*V (eV/cell) -700.7772
611
Target enthalpy (eV/cell) -703.8502
613
mulliken: Atomic and Orbital Populations:
617
3s 3s 3py 3pz 3px 3py 3pz 3px
618
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
619
1 3.892 0.796 0.387 0.497 0.555 0.517 0.289 0.103 0.230
620
0.168 0.077 0.051 0.112 0.109
621
2 4.261 0.891 0.323 0.780 0.984 0.743 0.063 0.036 0.123
622
0.058 0.044 0.042 0.076 0.098
623
3 3.982 0.762 0.352 0.574 0.690 0.575 0.210 0.173 0.228
624
0.109 0.095 0.047 0.053 0.114
625
4 3.845 0.724 0.366 0.552 0.531 0.491 0.217 0.241 0.267
626
0.069 0.098 0.067 0.112 0.110
627
5 3.815 0.616 0.403 0.638 0.568 0.388 0.140 0.215 0.324
628
0.043 0.082 0.046 0.240 0.111
629
6 3.826 0.640 0.379 0.719 0.636 0.555 0.124 0.181 0.248
630
0.033 0.085 0.035 0.109 0.081
635
7 1.106 0.671 0.350 0.014 0.017 0.053
636
8 1.106 0.671 0.350 0.014 0.017 0.053
637
9 1.083 0.612 0.386 0.015 0.018 0.053
638
10 1.083 0.612 0.386 0.015 0.018 0.053
640
mulliken: Qtot = 28.000
642
coxmol: Writing XMOL coordinates into file si001-ldos.xyz
644
siesta: Program's energy decomposition (eV):
645
siesta: Ebs = -269.125934
646
siesta: Eions = 1221.235657
647
siesta: Ena = 369.291243
648
siesta: Ekin = 305.017814
649
siesta: Enl = 70.358655
650
siesta: Eso = 0.000000
651
siesta: Eldau = 0.000000
652
siesta: DEna = 1.134496
653
siesta: DUscf = 2.171307
654
siesta: DUext = 0.000000
655
siesta: Enegf = 0.000000
656
siesta: Exc = -230.587828
657
siesta: eta*DQ = 0.000000
658
siesta: Emadel = 0.000000
659
siesta: Emeta = 0.000000
660
siesta: Emolmec = 0.000000
661
siesta: Ekinion = 0.000000
662
siesta: Eharris = -703.849970
663
siesta: Etot = -703.849970
664
siesta: FreeEng = -703.850196
666
siesta: Final energy (eV):
667
siesta: Band Struct. = -269.125934
668
siesta: Kinetic = 305.017814
669
siesta: Hartree = 896.217339
670
siesta: Eldau = 0.000000
671
siesta: Eso = 0.000000
672
siesta: Ext. field = 0.000000
673
siesta: Enegf = 0.000000
674
siesta: Exch.-corr. = -230.587828
675
siesta: Ion-electron = -2065.857339
676
siesta: Ion-ion = 391.360043
677
siesta: Ekinion = 0.000000
678
siesta: Total = -703.849970
679
siesta: Fermi = -4.194013
681
siesta: Atomic forces (eV/Ang):
682
siesta: 1 -0.000199 -0.418765 -0.153280
683
siesta: 2 -0.000163 0.403489 -0.809552
684
siesta: 3 0.000074 -0.071197 0.343135
685
siesta: 4 -0.000113 0.427213 0.620443
686
siesta: 5 -0.000043 0.255194 0.546009
687
siesta: 6 -0.000029 -0.498323 -1.020642
688
siesta: 7 -0.378438 -0.155987 0.271328
689
siesta: 8 0.378451 -0.156030 0.271311
690
siesta: 9 -0.285505 0.093815 -0.019947
691
siesta: 10 0.285514 0.093909 -0.019961
692
siesta: ----------------------------------------
693
siesta: Tot -0.000450 -0.026682 0.028846
695
siesta: Stress tensor (static) (eV/Ang**3):
696
siesta: -0.030108 -0.000002 0.000000
697
siesta: -0.000002 0.007062 0.002577
698
siesta: 0.000000 0.002576 -0.004554
700
siesta: Cell volume = 334.037723 Ang**3
702
siesta: Pressure (static):
703
siesta: Solid Molecule Units
704
siesta: 0.00010020 0.00005994 Ry/Bohr**3
705
siesta: 0.00919957 0.00550303 eV/Ang**3
706
siesta: 14.73949711 8.81692898 kBar
707
(Free)E+ p_basis*V_orbitals = -699.140965
708
(Free)Eharris+ p_basis*V_orbitals = -699.140965
710
siesta: Electric dipole (a.u.) = 0.000000 -0.000000 0.068266
711
siesta: Electric dipole (Debye) = 0.000000 -0.000000 0.173514
713
dhscf: Vacuum level (max, mean) = 0.049758 -0.148334 eV
714
>> End of run: 5-NOV-2018 11:06:25