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 10:49:15
16
***********************
18
***********************
20
reinit: Reading from ../h2o_bands_nc.fdf
22
reinit: -----------------------------------------------------------------------
23
reinit: System Name: Water molecule (bands
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: h2o_bands_nc
26
reinit: -----------------------------------------------------------------------
28
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
29
Species number: 1 Atomic number: 8 Label: O
30
Species number: 2 Atomic number: 1 Label: H
32
Ground state valence configuration: 2s02 2p04
33
Reading pseudopotential information in formatted form from O.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 O, 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
O Z= 8 Mass= 16.000 Charge= 0.17977+309
58
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
59
L=0 Nsemic=0 Cnfigmx=2
68
lambdas: 1.0000 1.0000
69
L=1 Nsemic=0 Cnfigmx=2
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 O (Z = 8)
89
read_vps: Pseudopotential generation method:
90
read_vps: ATM3 Troullier-Martins
91
Total valence charge: 6.00000
93
xc_check: Exchange-correlation functional:
94
xc_check: Ceperley-Alder
95
V l=0 = -2*Zval/r beyond r= 1.1278
96
V l=1 = -2*Zval/r beyond r= 1.1278
97
V l=2 = -2*Zval/r beyond r= 1.1278
98
V l=3 = -2*Zval/r beyond r= 1.1138
99
All V_l potentials equal beyond r= 1.1278
100
This should be close to max(r_c) in ps generation
101
All pots = -2*Zval/r beyond r= 1.1278
103
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
104
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
105
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
106
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
107
GHOST: No ghost state for L = 0
108
GHOST: No ghost state for L = 1
109
GHOST: No ghost state for L = 2
110
GHOST: No ghost state for L = 3
112
KBgen: Kleinman-Bylander projectors:
113
l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910
114
l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047
115
l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484
116
l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344
118
KBgen: Total number of Kleinman-Bylander projectors: 16
119
atom: -------------------------------------------------------------------------
121
atom: SANKEY-TYPE ORBITALS:
122
atom: Selected multiple-zeta basis: split
124
SPLIT: Orbitals with angular momentum L= 0
126
SPLIT: Basis orbitals for state 2s
128
SPLIT: PAO cut-off radius determined from an
129
SPLIT: energy shift= 0.020000 Ry
136
potential(screened) = -3.338677
137
potential(ionic) = -11.304675
144
potential(screened) = -3.917732
145
potential(ionic) = -12.476133
147
SPLIT: Orbitals with angular momentum L= 1
149
SPLIT: Basis orbitals for state 2p
151
SPLIT: PAO cut-off radius determined from an
152
SPLIT: energy shift= 0.020000 Ry
159
potential(screened) = -5.664827
160
potential(ionic) = -13.452360
167
potential(screened) = -7.897949
168
potential(ionic) = -16.611953
170
POLgen: Perturbative polarization orbital with L= 2
172
POLgen: Polarization orbital for state 2p
178
potential(screened) = -2.318209
179
potential(ionic) = -8.603170
180
atom: Total number of Sankey-type orbitals: 13
182
atm_pop: Valence configuration (for local Pseudopot. screening):
185
Vna: chval, zval: 6.00000 6.00000
187
Vna: Cut-off radius for the neutral-atom potential: 3.937239
189
atom: _________________________________________________________________________
192
===============================================================================
193
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
194
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
195
L=0 Nsemic=0 Cnfigmx=1
204
lambdas: 1.0000 1.0000
205
-------------------------------------------------------------------------------
206
L=0 Nkbl=1 erefs: 0.17977+309
207
L=1 Nkbl=1 erefs: 0.17977+309
208
L=2 Nkbl=1 erefs: 0.17977+309
209
===============================================================================
212
atom: Called for H (Z = 1)
214
read_vps: Pseudopotential generation method:
215
read_vps: ATM3 Troullier-Martins
216
Total valence charge: 1.00000
218
xc_check: Exchange-correlation functional:
219
xc_check: Ceperley-Alder
220
V l=0 = -2*Zval/r beyond r= 1.2343
221
V l=1 = -2*Zval/r beyond r= 1.2189
222
V l=2 = -2*Zval/r beyond r= 1.2189
223
All V_l potentials equal beyond r= 1.2343
224
This should be close to max(r_c) in ps generation
225
All pots = -2*Zval/r beyond r= 1.2343
227
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
228
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
229
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
230
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
231
GHOST: No ghost state for L = 0
232
GHOST: No ghost state for L = 1
233
GHOST: No ghost state for L = 2
235
KBgen: Kleinman-Bylander projectors:
236
l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422
237
l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697
238
l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281
240
KBgen: Total number of Kleinman-Bylander projectors: 9
241
atom: -------------------------------------------------------------------------
243
atom: SANKEY-TYPE ORBITALS:
244
atom: Selected multiple-zeta basis: split
246
SPLIT: Orbitals with angular momentum L= 0
248
SPLIT: Basis orbitals for state 1s
250
SPLIT: PAO cut-off radius determined from an
251
SPLIT: energy shift= 0.020000 Ry
258
potential(screened) = -1.378747
259
potential(ionic) = -1.915047
266
potential(screened) = -1.841447
267
potential(ionic) = -2.413582
269
POLgen: Perturbative polarization orbital with L= 1
271
POLgen: Polarization orbital for state 1s
277
potential(screened) = -0.689424
278
potential(ionic) = -1.169792
279
atom: Total number of Sankey-type orbitals: 5
281
atm_pop: Valence configuration (for local Pseudopot. screening):
283
Vna: chval, zval: 1.00000 1.00000
285
Vna: Cut-off radius for the neutral-atom potential: 4.828263
287
atom: _________________________________________________________________________
289
prinput: Basis input ----------------------------------------------------------
293
%block ChemicalSpeciesLabel
294
1 8 O # Species index, atomic number, species label
295
2 1 H # Species index, atomic number, species label
296
%endblock ChemicalSpeciesLabel
298
%block PAO.Basis # Define Basis set
299
O 2 # Species label, number of l-shells
300
n=2 0 2 # n, l, Nzeta
303
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
306
H 1 # Species label, number of l-shells
307
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
312
prinput: ----------------------------------------------------------------------
314
Dumping basis to NetCDF file O.ion.nc
315
Dumping basis to NetCDF file H.ion.nc
316
coor: Atomic-coordinates input format = Cartesian coordinates
319
siesta: Atomic coordinates (Bohr) and species
320
siesta: 0.00000 0.00000 0.00000 1 1
321
siesta: 1.43052 1.10738 0.00000 2 2
322
siesta: -1.43052 1.10738 0.00000 2 3
324
siesta: System type = chain
326
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
328
siesta: ******************** Simulation parameters ****************************
330
siesta: The following are some of the parameters of the simulation.
331
siesta: A complete list of the parameters used, including default values,
332
siesta: can be found in file out.fdf
334
redata: Spin configuration = non-collinear
335
redata: Number of spin components = 4
336
redata: Time-Reversal Symmetry = F
337
redata: Spin-spiral = F
338
redata: Long output = F
339
redata: Number of Atomic Species = 2
340
redata: Charge density info will appear in .RHO file
341
redata: Write Mulliken Pop. = NO
342
redata: Matel table size (NRTAB) = 1024
343
redata: Mesh Cutoff = 50.0000 Ry
344
redata: Net charge of the system = 0.0000 |e|
345
redata: Min. number of SCF Iter = 0
346
redata: Max. number of SCF Iter = 1000
347
redata: SCF convergence failure will abort job
348
redata: SCF mix quantity = Hamiltonian
349
redata: Mix DM or H after convergence = F
350
redata: Recompute H after scf cycle = F
351
redata: Mix DM in first SCF step = T
352
redata: Write Pulay info on disk = F
353
redata: New DM Mixing Weight = 0.2500
354
redata: New DM Occupancy tolerance = 0.000000000001
355
redata: No kicks to SCF
356
redata: DM Mixing Weight for Kicks = 0.5000
357
redata: Require Harris convergence for SCF = F
358
redata: Harris energy tolerance for SCF = 0.000100 eV
359
redata: Require DM convergence for SCF = T
360
redata: DM tolerance for SCF = 0.000100
361
redata: Require EDM convergence for SCF = F
362
redata: EDM tolerance for SCF = 0.001000 eV
363
redata: Require H convergence for SCF = T
364
redata: Hamiltonian tolerance for SCF = 0.001000 eV
365
redata: Require (free) Energy convergence for SCF = F
366
redata: (free) Energy tolerance for SCF = 0.000100 eV
367
redata: Using Saved Data (generic) = F
368
redata: Use continuation files for DM = F
369
redata: Neglect nonoverlap interactions = F
370
redata: Method of Calculation = Diagonalization
371
redata: Electronic Temperature = 299.9869 K
372
redata: Fix the spin of the system = F
373
redata: Dynamics option = Single-point calculation
374
mix.SCF: Pulay mixing = Pulay
375
mix.SCF: Variant = stable
376
mix.SCF: History steps = 2
377
mix.SCF: Linear mixing weight = 0.250000
378
mix.SCF: Mixing weight = 0.250000
379
mix.SCF: SVD condition = 0.1000E-07
380
mix.SCF: Spin-component mixing all
381
redata: Save all siesta data in one NC = F
382
redata: ***********************************************************************
388
%block SCF.Mixer.Pulay
397
%endblock SCF.Mixer.Pulay
399
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
400
Size of DM history Fstack: 1
401
Total number of electrons: 8.000000
402
Total ionic charge: 8.000000
404
* ProcessorY, Blocksize: 2 3
407
* Orbital distribution balance (max,min): 3 2
410
Time-reversal symmetry not used.
412
siesta: k-grid: Number of k-points = 1
413
siesta: k-grid: Cutoff (effective) = 1.500 Ang
414
siesta: k-grid: Supercell and displacements
415
siesta: k-grid: 1 0 0 0.000
416
siesta: k-grid: 0 1 0 0.000
417
siesta: k-grid: 0 0 1 0.000
419
diag: Algorithm = D&C
420
diag: Parallel over k = F
421
diag: Use parallel 2D distribution = T
422
diag: Parallel block-size = 3
423
diag: Parallel distribution = 2 x 4
424
diag: Used triangular part = Lower
425
diag: Absolute tolerance = 0.100E-15
426
diag: Orthogonalization factor = 0.100E-05
427
diag: Memory factor = 1.0000
428
Using current reciprocal lattice vectors for BandLinesScale
429
Beware any cell changes by the end of the run
430
Using current reciprocal lattice vectors for BandLinesScale
431
Beware any cell changes by the end of the run
433
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
434
superc: Number of atoms, orbitals, and projectors: 15 115 170
437
ts: **************************************************************
438
ts: Save H and S matrices = F
439
ts: Save DM and EDM matrices = F
440
ts: Fix Hartree potential = F
441
ts: Only save the overlap matrix S = F
442
ts: **************************************************************
444
************************ Begin: TS CHECKS AND WARNINGS ************************
445
************************ End: TS CHECKS AND WARNINGS **************************
448
====================================
449
Single-point calculation
450
====================================
452
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
453
superc: Number of atoms, orbitals, and projectors: 15 115 170
455
outcell: Unit cell vectors (Ang):
456
10.000000 0.000000 0.000000
457
0.000000 10.000000 0.000000
458
0.000000 0.000000 3.000000
460
outcell: Cell vector modules (Ang) : 10.000000 10.000000 3.000000
461
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
462
outcell: Cell volume (Ang**3) : 300.0000
463
<dSpData1D:S at geom step 0
464
<sparsity:sparsity for geom step 0
465
nrows_g=23 nrows=3 sparsity=.3762 nnzs=199, refcount: 7>
466
<dData1D:(new from dSpData1D) n=199, refcount: 1>
469
Initializing Density Matrix...
470
DM filled with atomic data:
471
<dSpData2D:DM initialized from atoms
472
<sparsity:sparsity for geom step 0
473
nrows_g=23 nrows=3 sparsity=.3762 nnzs=199, refcount: 8>
474
<dData2D:DM n=199 m=4, refcount: 1>
476
spin moment: S , {S} = 4.00000 0.00000 0.00000 4.00000
477
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
478
New grid distribution: 1
488
InitMesh: MESH = 48 x 48 x 16 = 36864
489
InitMesh: (bp) = 24 x 24 x 8 = 4608
490
InitMesh: Mesh cutoff (required, used) = 50.000 63.677 Ry
491
ExtMesh (bp) on 0 = 52 x 40 x 30 = 62400
492
New grid distribution: 2
501
New grid distribution: 3
510
Setting up quadratic distribution...
511
ExtMesh (bp) on 0 = 32 x 46 x 36 = 52992
512
PhiOnMesh: Number of (b)points on node 0 = 576
513
PhiOnMesh: nlist on node 0 = 2541
515
stepf: Fermi-Dirac step function
517
siesta: Program's energy decomposition (eV):
518
siesta: Ebs = -71.429184
519
siesta: Eions = 815.854478
520
siesta: Ena = 175.151731
521
siesta: Ekin = 386.138141
522
siesta: Enl = -72.049090
523
siesta: Eso = 0.000000
524
siesta: Eldau = 0.000000
525
siesta: DEna = -21.527305
526
siesta: DUscf = 2.874827
527
siesta: DUext = 0.000000
528
siesta: Enegf = 0.000000
529
siesta: Exc = -118.394638
530
siesta: eta*DQ = 0.000000
531
siesta: Emadel = 0.000000
532
siesta: Emeta = 0.000000
533
siesta: Emolmec = 0.000000
534
siesta: Ekinion = 0.000000
535
siesta: Eharris = -463.240916
536
siesta: Etot = -463.660813
537
siesta: FreeEng = -463.660813
539
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
540
scf: 1 -463.240916 -463.660813 -463.660813 0.928332 -4.844537 10.805694
541
spin moment: S , {S} = 0.00000 -0.00000 0.00000 0.00000
542
timer: Routine,Calls,Time,% = IterSCF 1 0.034 2.09
543
scf: 2 -465.636085 -464.816564 -464.816564 0.050990 -3.162643 4.897688
544
spin moment: S , {S} = 0.00000 0.00000 0.00000 0.00000
545
scf: 3 -465.073526 -465.012138 -465.012138 0.029774 -1.896054 1.276363
546
spin moment: S , {S} = 0.00000 0.00000 0.00000 0.00000
547
scf: 4 -465.037321 -465.024891 -465.024891 0.018071 -1.700685 0.837786
548
spin moment: S , {S} = 0.00000 0.00000 0.00000 0.00000
549
scf: 5 -465.047704 -465.036523 -465.036523 0.038822 -1.221864 0.083272
550
spin moment: S , {S} = 0.00000 -0.00000 0.00000 0.00000
551
scf: 6 -465.036850 -465.036692 -465.036692 0.001885 -1.199736 0.031357
552
spin moment: S , {S} = 0.00000 -0.00000 0.00000 0.00000
553
scf: 7 -465.036851 -465.036774 -465.036774 0.001740 -1.189757 0.025478
554
spin moment: S , {S} = 0.00000 -0.00000 0.00000 0.00000
555
scf: 8 -465.036815 -465.036794 -465.036794 0.000775 -1.189942 0.019341
556
spin moment: S , {S} = 0.00000 -0.00000 0.00000 0.00000
557
scf: 9 -465.036830 -465.036813 -465.036813 0.001293 -1.191776 0.007443
558
spin moment: S , {S} = 0.00000 0.00000 0.00000 0.00000
559
scf: 10 -465.036817 -465.036815 -465.036815 0.000378 -1.193211 0.003523
560
spin moment: S , {S} = 0.00000 0.00000 0.00000 0.00000
561
scf: 11 -465.036816 -465.036815 -465.036815 0.000318 -1.194851 0.001426
562
spin moment: S , {S} = 0.00000 -0.00000 0.00000 -0.00000
563
scf: 12 -465.036815 -465.036815 -465.036815 0.000045 -1.195134 0.001056
564
spin moment: S , {S} = 0.00000 0.00000 0.00000 -0.00000
565
scf: 13 -465.036815 -465.036815 -465.036815 0.000039 -1.195254 0.000906
566
spin moment: S , {S} = 0.00000 0.00000 0.00000 -0.00000
568
SCF Convergence by DM+H criterion
569
max |DM_out - DM_in| : 0.0000388661
570
max |H_out - H_in| (eV) : 0.0009057620
571
SCF cycle converged after 13 iterations
573
Using DM_out to compute the final energy and forces
574
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 39
576
siesta: E_KS(eV) = -465.0368
578
siesta: E_KS - E_eggbox = -465.0368
579
spin moment: S , {S} = 0.00000 0.00000 0.00000 -0.00000
581
siesta: Atomic forces (eV/Ang):
582
----------------------------------------
583
Tot -0.000000 0.123850 0.000000
584
----------------------------------------
586
Res 0.660653 sqrt( Sum f_i^2 / 3N )
587
----------------------------------------
588
Max 1.104745 constrained
590
Stress-tensor-Voigt (kbar): -13.12 -5.08 -21.39 -0.00 0.00 0.00
591
(Free)E + p*V (eV/cell) -462.5659
592
Target enthalpy (eV/cell) -465.0368
595
siesta: Program's energy decomposition (eV):
596
siesta: Ebs = -99.542475
597
siesta: Eions = 815.854478
598
siesta: Ena = 175.151731
599
siesta: Ekin = 358.122808
600
siesta: Enl = -64.814691
601
siesta: Eso = 0.000000
602
siesta: Eldau = 0.000000
603
siesta: DEna = -4.795266
604
siesta: DUscf = 0.894153
605
siesta: DUext = 0.000000
606
siesta: Enegf = 0.000000
607
siesta: Exc = -113.741072
608
siesta: eta*DQ = 0.000000
609
siesta: Emadel = 0.000000
610
siesta: Emeta = 0.000000
611
siesta: Emolmec = 0.000000
612
siesta: Ekinion = 0.000000
613
siesta: Eharris = -465.036815
614
siesta: Etot = -465.036815
615
siesta: FreeEng = -465.036815
617
siesta: Final energy (eV):
618
siesta: Band Struct. = -99.542475
619
siesta: Kinetic = 358.122808
620
siesta: Hartree = 519.803583
621
siesta: Eldau = 0.000000
622
siesta: Eso = 0.000000
623
siesta: Ext. field = 0.000000
624
siesta: Enegf = 0.000000
625
siesta: Exch.-corr. = -113.741072
626
siesta: Ion-electron = -1348.237414
627
siesta: Ion-ion = 119.015279
628
siesta: Ekinion = 0.000000
629
siesta: Total = -465.036815
630
siesta: Fermi = -1.195254
632
siesta: Atomic forces (eV/Ang):
633
siesta: 1 0.000000 -1.104745 0.000000
634
siesta: 2 0.988174 0.614297 -0.000000
635
siesta: 3 -0.988174 0.614297 -0.000000
636
siesta: ----------------------------------------
637
siesta: Tot -0.000000 0.123850 0.000000
639
siesta: Stress tensor (static) (eV/Ang**3):
640
siesta: -0.008186 0.000000 0.000000
641
siesta: -0.000000 -0.003173 -0.000000
642
siesta: 0.000000 0.000000 -0.013350
644
siesta: Cell volume = 300.000000 Ang**3
646
siesta: Pressure (static):
647
siesta: Solid Molecule Units
648
siesta: 0.00008970 0.00006347 Ry/Bohr**3
649
siesta: 0.00823629 0.00582777 eV/Ang**3
650
siesta: 13.19613823 9.33722145 kBar
651
(Free)E+ p_basis*V_orbitals = -464.451648
652
(Free)Eharris+ p_basis*V_orbitals = -464.451648
653
spin moment: S , {S} = 0.00000 0.00000 0.00000 -0.00000
655
siesta: Electric dipole (a.u.) = -0.000000 0.492737 0.000000
656
siesta: Electric dipole (Debye) = -0.000000 1.252414 0.000000
657
>> End of run: 5-NOV-2018 10:49:17
added
removed
Tests/Reference/h2o_bands_nc.out
