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 10:49:23
16
***********************
18
***********************
20
reinit: Reading from ../h2o_coop.fdf
22
reinit: -----------------------------------------------------------------------
23
reinit: System Name: Water molecule
24
reinit: -----------------------------------------------------------------------
25
reinit: System Label: h2o_coop
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: Automatic unit cell vectors (Ang):
325
siesta: 7.286412 0.000000 0.000000
326
siesta: 0.000000 5.746952 0.000000
327
siesta: 0.000000 0.000000 5.621012
329
siesta: System type = molecule
331
initatomlists: Number of atoms, orbitals, and projectors: 3 23 34
333
siesta: ******************** Simulation parameters ****************************
335
siesta: The following are some of the parameters of the simulation.
336
siesta: A complete list of the parameters used, including default values,
337
siesta: can be found in file out.fdf
339
redata: Spin configuration = none
340
redata: Number of spin components = 1
341
redata: Time-Reversal Symmetry = T
342
redata: Spin-spiral = F
343
redata: Long output = F
344
redata: Number of Atomic Species = 2
345
redata: Charge density info will appear in .RHO file
346
redata: Write Mulliken Pop. = NO
347
redata: Matel table size (NRTAB) = 1024
348
redata: Mesh Cutoff = 50.0000 Ry
349
redata: Net charge of the system = 0.0000 |e|
350
redata: Min. number of SCF Iter = 0
351
redata: Max. number of SCF Iter = 1000
352
redata: SCF convergence failure will abort job
353
redata: SCF mix quantity = Hamiltonian
354
redata: Mix DM or H after convergence = F
355
redata: Recompute H after scf cycle = F
356
redata: Mix DM in first SCF step = T
357
redata: Write Pulay info on disk = F
358
redata: New DM Mixing Weight = 0.2500
359
redata: New DM Occupancy tolerance = 0.000000000001
360
redata: No kicks to SCF
361
redata: DM Mixing Weight for Kicks = 0.5000
362
redata: Require Harris convergence for SCF = F
363
redata: Harris energy tolerance for SCF = 0.000100 eV
364
redata: Require DM convergence for SCF = T
365
redata: DM tolerance for SCF = 0.000100
366
redata: Require EDM convergence for SCF = F
367
redata: EDM tolerance for SCF = 0.001000 eV
368
redata: Require H convergence for SCF = T
369
redata: Hamiltonian tolerance for SCF = 0.001000 eV
370
redata: Require (free) Energy convergence for SCF = F
371
redata: (free) Energy tolerance for SCF = 0.000100 eV
372
redata: Using Saved Data (generic) = F
373
redata: Use continuation files for DM = F
374
redata: Neglect nonoverlap interactions = F
375
redata: Method of Calculation = Diagonalization
376
redata: Electronic Temperature = 299.9869 K
377
redata: Fix the spin of the system = F
378
redata: Dynamics option = Single-point calculation
379
mix.SCF: Pulay mixing = Pulay
380
mix.SCF: Variant = stable
381
mix.SCF: History steps = 2
382
mix.SCF: Linear mixing weight = 0.250000
383
mix.SCF: Mixing weight = 0.250000
384
mix.SCF: SVD condition = 0.1000E-07
385
redata: Save all siesta data in one NC = F
386
redata: ***********************************************************************
392
%block SCF.Mixer.Pulay
401
%endblock SCF.Mixer.Pulay
403
DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
404
Size of DM history Fstack: 1
405
Total number of electrons: 8.000000
406
Total ionic charge: 8.000000
408
* ProcessorY, Blocksize: 2 3
411
* Orbital distribution balance (max,min): 3 2
413
Kpoints in: 1 . Kpoints trimmed: 1
415
siesta: k-grid: Number of k-points = 1
416
siesta: k-grid: Cutoff (effective) = 2.811 Ang
417
siesta: k-grid: Supercell and displacements
418
siesta: k-grid: 1 0 0 0.000
419
siesta: k-grid: 0 1 0 0.000
420
siesta: k-grid: 0 0 1 0.000
422
diag: Algorithm = D&C
423
diag: Parallel over k = F
424
diag: Use parallel 2D distribution = T
425
diag: Parallel block-size = 3
426
diag: Parallel distribution = 2 x 4
427
diag: Used triangular part = Lower
428
diag: Absolute tolerance = 0.100E-15
429
diag: Orthogonalization factor = 0.100E-05
430
diag: Memory factor = 1.0000
433
ts: **************************************************************
434
ts: Save H and S matrices = F
435
ts: Save DM and EDM matrices = F
436
ts: Fix Hartree potential = F
437
ts: Only save the overlap matrix S = F
438
ts: **************************************************************
440
************************ Begin: TS CHECKS AND WARNINGS ************************
441
************************ End: TS CHECKS AND WARNINGS **************************
444
====================================
445
Single-point calculation
446
====================================
448
outcell: Unit cell vectors (Ang):
449
7.286412 0.000000 0.000000
450
0.000000 5.746952 0.000000
451
0.000000 0.000000 5.621012
453
outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012
454
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
455
outcell: Cell volume (Ang**3) : 235.3780
456
<dSpData1D:S at geom step 0
457
<sparsity:sparsity for geom step 0
458
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>
459
<dData1D:(new from dSpData1D) n=69, refcount: 1>
462
Initializing Density Matrix...
463
DM filled with atomic data:
464
<dSpData2D:DM initialized from atoms
465
<sparsity:sparsity for geom step 0
466
nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>
467
<dData2D:DM n=69 m=1, refcount: 1>
469
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
470
New grid distribution: 1
480
InitMesh: MESH = 32 x 30 x 24 = 23040
481
InitMesh: (bp) = 16 x 15 x 12 = 2880
482
InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry
483
ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880
484
New grid distribution: 2
493
New grid distribution: 3
502
Setting up quadratic distribution...
503
ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312
504
PhiOnMesh: Number of (b)points on node 0 = 528
505
PhiOnMesh: nlist on node 0 = 2325
507
stepf: Fermi-Dirac step function
509
siesta: Program's energy decomposition (eV):
510
siesta: Ebs = -86.527792
511
siesta: Eions = 815.854478
512
siesta: Ena = 175.155695
513
siesta: Ekin = 370.751214
514
siesta: Enl = -67.181693
515
siesta: Eso = 0.000000
516
siesta: Eldau = 0.000000
517
siesta: DEna = -13.606153
518
siesta: DUscf = 1.705518
519
siesta: DUext = 0.000000
520
siesta: Enegf = 0.000000
521
siesta: Exc = -116.213035
522
siesta: eta*DQ = 0.000000
523
siesta: Emadel = 0.000000
524
siesta: Emeta = 0.000000
525
siesta: Emolmec = 0.000000
526
siesta: Ekinion = 0.000000
527
siesta: Eharris = -467.643428
528
siesta: Etot = -465.242933
529
siesta: FreeEng = -465.242933
531
iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
532
scf: 1 -467.643428 -465.242933 -465.242933 1.438866 -4.255291 6.304075
533
timer: Routine,Calls,Time,% = IterSCF 1 0.014 0.88
534
scf: 2 -466.123353 -465.762348 -465.762348 0.046623 -3.205178 2.536058
535
scf: 3 -465.848173 -465.834936 -465.834936 0.025062 -2.451503 0.346694
536
scf: 4 -465.839979 -465.837605 -465.837605 0.010781 -2.372505 0.255428
537
scf: 5 -465.839569 -465.838995 -465.838995 0.023618 -2.153578 0.044621
538
scf: 6 -465.839204 -465.839112 -465.839112 0.001580 -2.150940 0.027741
539
scf: 7 -465.839166 -465.839141 -465.839141 0.000885 -2.151223 0.014628
540
scf: 8 -465.839154 -465.839148 -465.839148 0.000436 -2.153368 0.010016
541
scf: 9 -465.839151 -465.839150 -465.839150 0.000473 -2.157437 0.003322
542
scf: 10 -465.839150 -465.839150 -465.839150 0.000044 -2.158862 0.001940
543
scf: 11 -465.839150 -465.839150 -465.839150 0.000014 -2.159867 0.001317
544
scf: 12 -465.839150 -465.839150 -465.839150 0.000015 -2.160052 0.000747
546
SCF Convergence by DM+H criterion
547
max |DM_out - DM_in| : 0.0000151487
548
max |H_out - H_in| (eV) : 0.0007470743
549
SCF cycle converged after 12 iterations
551
Using DM_out to compute the final energy and forces
552
No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23
554
siesta: E_KS(eV) = -465.8392
556
siesta: E_KS - E_eggbox = -465.8392
558
siesta: Atomic forces (eV/Ang):
559
----------------------------------------
560
Tot -0.000000 0.055860 0.000000
561
----------------------------------------
563
Res 0.379852 sqrt( Sum f_i^2 / 3N )
564
----------------------------------------
565
Max 0.690656 constrained
567
Stress-tensor-Voigt (kbar): -19.92 -3.51 22.43 -0.00 0.00 0.00
568
(Free)E + p*V (eV/cell) -465.7901
569
Target enthalpy (eV/cell) -465.8392
570
Writing WFSX for COOP/COHP in h2o_coop.fullBZ.WFSX
572
siesta: Program's energy decomposition (eV):
573
siesta: Ebs = -104.741022
574
siesta: Eions = 815.854478
575
siesta: Ena = 175.155695
576
siesta: Ekin = 350.790354
577
siesta: Enl = -61.961792
578
siesta: Eso = 0.000000
579
siesta: Eldau = 0.000000
580
siesta: DEna = -1.781771
581
siesta: DUscf = 0.727479
582
siesta: DUext = 0.000000
583
siesta: Enegf = 0.000000
584
siesta: Exc = -112.914636
585
siesta: eta*DQ = 0.000000
586
siesta: Emadel = 0.000000
587
siesta: Emeta = 0.000000
588
siesta: Emolmec = 0.000000
589
siesta: Ekinion = 0.000000
590
siesta: Eharris = -465.839150
591
siesta: Etot = -465.839150
592
siesta: FreeEng = -465.839150
594
siesta: Final energy (eV):
595
siesta: Band Struct. = -104.741022
596
siesta: Kinetic = 350.790354
597
siesta: Hartree = 382.623141
598
siesta: Eldau = 0.000000
599
siesta: Eso = 0.000000
600
siesta: Ext. field = 0.000000
601
siesta: Enegf = 0.000000
602
siesta: Exch.-corr. = -112.914636
603
siesta: Ion-electron = -1072.833507
604
siesta: Ion-ion = -13.504501
605
siesta: Ekinion = 0.000000
606
siesta: Total = -465.839150
607
siesta: Fermi = -2.160052
609
siesta: Atomic forces (eV/Ang):
610
siesta: 1 0.000000 -0.459943 0.000000
611
siesta: 2 0.690656 0.257901 -0.000000
612
siesta: 3 -0.690656 0.257901 -0.000000
613
siesta: ----------------------------------------
614
siesta: Tot -0.000000 0.055860 0.000000
616
siesta: Stress tensor (static) (eV/Ang**3):
617
siesta: -0.012434 0.000000 0.000000
618
siesta: -0.000000 -0.002190 0.000000
619
siesta: 0.000000 0.000000 0.013999
621
siesta: Cell volume = 235.378012 Ang**3
623
siesta: Pressure (static):
624
siesta: Solid Molecule Units
625
siesta: 0.00000227 -0.00001818 Ry/Bohr**3
626
siesta: 0.00020852 -0.00166944 eV/Ang**3
627
siesta: 0.33409390 -2.67476160 kBar
628
(Free)E+ p_basis*V_orbitals = -465.253983
629
(Free)Eharris+ p_basis*V_orbitals = -465.253983
631
siesta: Electric dipole (a.u.) = -0.000000 0.558297 -0.000000
632
siesta: Electric dipole (Debye) = -0.000000 1.419050 -0.000000
633
>> End of run: 5-NOV-2018 10:49:25
added
removed
Tests/Reference/h2o_coop.out
