iterations/neb0_image06_iter75_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 14:09:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.215 0.527 0.326- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.267 0.397 0.276- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.136 0.456 0.227- 37 1.10 38 1.11 39 1.11 8 1.88
4 0.641 0.642 0.487- 52 1.11 53 1.13 13 1.84 12 1.92
5 0.544 0.581 0.479- 56 1.08 55 1.13 57 1.18 12 1.91
6 0.596 0.776 0.487- 58 1.09 60 1.09 59 1.10 13 1.82
7 0.268 0.489 0.284- 18 1.64 17 1.65 2 1.85 1 1.87
8 0.168 0.536 0.245- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.360 0.538 0.361- 43 1.48 42 1.52 18 1.70 25 1.76
10 0.451 0.472 0.367- 45 1.45 44 1.57 25 1.77 27 1.88
11 0.374 0.422 0.487- 47 1.48 46 1.51 26 1.70 25 1.75
12 0.604 0.574 0.436- 22 1.67 21 1.70 5 1.91 4 1.92
13 0.641 0.727 0.441- 24 1.64 23 1.65 6 1.82 4 1.84
14 0.636 0.420 0.436- 64 1.47 63 1.52 22 1.65 28 1.72
15 0.573 0.321 0.368- 65 1.52 66 1.54 28 1.66 30 1.70
16 0.566 0.369 0.561- 67 1.46 68 1.52 29 1.71 28 1.80
17 0.282 0.525 0.188- 33 0.99 7 1.65
18 0.307 0.508 0.355- 7 1.64 9 1.70
19 0.193 0.561 0.150- 40 0.96 8 1.68
20 0.133 0.597 0.271- 41 0.95 8 1.67
21 0.605 0.581 0.323- 54 1.03 12 1.70
22 0.624 0.499 0.462- 14 1.65 12 1.67
23 0.638 0.714 0.333- 61 0.97 13 1.65
24 0.689 0.764 0.458- 62 1.00 13 1.64
25 0.395 0.476 0.405- 11 1.75 9 1.76 10 1.77
26 0.345 0.461 0.569- 49 1.01 48 1.02 11 1.70
27 0.482 0.553 0.373- 50 1.07 51 1.18 10 1.88
28 0.590 0.369 0.451- 15 1.66 14 1.72 16 1.80
29 0.601 0.386 0.647- 69 0.99 70 1.01 16 1.71
30 0.606 0.259 0.328- 72 1.02 71 1.03 15 1.70
31 0.203 0.498 0.384- 1 1.10
32 0.222 0.578 0.350- 1 1.11
33 0.256 0.543 0.156- 17 0.99
34 0.262 0.374 0.342- 2 1.10
35 0.299 0.378 0.250- 2 1.10
36 0.240 0.380 0.232- 2 1.09
37 0.110 0.462 0.177- 3 1.10
38 0.121 0.438 0.290- 3 1.11
39 0.160 0.416 0.203- 3 1.11
40 0.174 0.584 0.107- 19 0.96
41 0.105 0.585 0.297- 20 0.95
42 0.376 0.559 0.269- 9 1.52
43 0.359 0.598 0.420- 9 1.48
44 0.476 0.415 0.421- 10 1.57
45 0.453 0.467 0.271- 10 1.45
46 0.343 0.373 0.442- 11 1.51
47 0.415 0.388 0.522- 11 1.48
48 0.313 0.476 0.558- 26 1.02
49 0.363 0.489 0.613- 26 1.01
50 0.501 0.575 0.320- 27 1.07
51 0.489 0.575 0.445- 27 1.18
52 0.640 0.641 0.561- 4 1.11
53 0.673 0.615 0.470- 4 1.13
54 0.617 0.628 0.307- 21 1.03
55 0.543 0.565 0.551- 5 1.13
56 0.521 0.548 0.447- 5 1.08
57 0.531 0.637 0.473- 5 1.18
58 0.595 0.826 0.457- 6 1.09
59 0.597 0.781 0.560- 6 1.10
60 0.564 0.751 0.471- 6 1.09
61 0.647 0.752 0.296- 23 0.97
62 0.691 0.801 0.502- 24 1.00
63 0.648 0.418 0.338- 14 1.52
64 0.675 0.402 0.490- 14 1.47
65 0.530 0.290 0.398- 15 1.52
66 0.563 0.364 0.285- 15 1.54
67 0.529 0.416 0.565- 16 1.46
68 0.549 0.298 0.571- 16 1.52
69 0.608 0.434 0.661- 29 0.99
70 0.628 0.356 0.659- 29 1.01
71 0.631 0.270 0.284- 30 1.03
72 0.616 0.221 0.370- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.214911110 0.526814390 0.326311390
0.266741190 0.396713010 0.276448860
0.136392170 0.455737820 0.227157170
0.641259100 0.641833630 0.487058140
0.544461650 0.581441700 0.479309130
0.595727630 0.775807150 0.487442680
0.267861700 0.489200070 0.283606480
0.168250670 0.535565890 0.245048530
0.360028030 0.538370110 0.361190440
0.450835520 0.471760180 0.367214070
0.374343770 0.422196390 0.487225370
0.604050010 0.574052110 0.436086850
0.641418690 0.726944360 0.441280900
0.635896780 0.420497790 0.436385230
0.573154010 0.321422000 0.367570210
0.565927330 0.368695130 0.560536160
0.281727080 0.524664070 0.187963120
0.307076230 0.508258320 0.355233600
0.192520830 0.560758640 0.149933980
0.132520380 0.596711400 0.270841780
0.605378000 0.581438580 0.323242530
0.624046410 0.498794650 0.461943150
0.638345120 0.714242200 0.332520640
0.689437410 0.764045350 0.457886630
0.394887930 0.475846810 0.404575340
0.345407610 0.461401910 0.569268680
0.482167440 0.552828230 0.373347400
0.590157440 0.369424750 0.450889420
0.601439420 0.386108490 0.646613570
0.605904610 0.258735200 0.328189080
0.202953860 0.498111550 0.384468820
0.222460960 0.577945660 0.350447370
0.255811330 0.543119790 0.155846180
0.261772890 0.374334130 0.342362320
0.298544540 0.378275200 0.249974220
0.240247220 0.379641560 0.232335850
0.109873630 0.461564130 0.176654390
0.121038300 0.437511600 0.289579860
0.159514350 0.416491800 0.203477540
0.174436140 0.584118500 0.107238370
0.104661060 0.585409770 0.297031480
0.375576600 0.559358450 0.268957490
0.359270180 0.597593860 0.420420020
0.475655600 0.415382950 0.420735120
0.452910500 0.466885230 0.270665930
0.343402240 0.373391100 0.442419220
0.414655100 0.388164720 0.521935870
0.313408200 0.475636090 0.557609960
0.362937240 0.489239270 0.612994990
0.500674110 0.575367090 0.320417760
0.488608960 0.575487410 0.444564820
0.640134710 0.640670670 0.561188570
0.673298780 0.615331500 0.470422460
0.617390090 0.627970640 0.306771350
0.542704200 0.565140530 0.551473310
0.521077370 0.548199790 0.446636560
0.531366850 0.636799050 0.472987730
0.595207290 0.825557520 0.457393650
0.597388060 0.781190500 0.560386900
0.564398990 0.750640990 0.471362470
0.646507370 0.752285670 0.295612740
0.690978270 0.801428280 0.501959110
0.647967070 0.417857810 0.338079750
0.675059500 0.401768200 0.489505780
0.529646920 0.289834270 0.398113130
0.562781950 0.364371780 0.284835700
0.529135560 0.416213730 0.564632150
0.549179730 0.297629890 0.571354040
0.607755210 0.433666630 0.661374650
0.627992500 0.356401950 0.659300160
0.631159300 0.269823440 0.283801780
0.615859740 0.221179870 0.370158200
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21491111 0.52681439 0.32631139
0.26674119 0.39671301 0.27644886
0.13639217 0.45573782 0.22715717
0.64125910 0.64183363 0.48705814
0.54446165 0.58144170 0.47930913
0.59572763 0.77580715 0.48744268
0.26786170 0.48920007 0.28360648
0.16825067 0.53556589 0.24504853
0.36002803 0.53837011 0.36119044
0.45083552 0.47176018 0.36721407
0.37434377 0.42219639 0.48722537
0.60405001 0.57405211 0.43608685
0.64141869 0.72694436 0.44128090
0.63589678 0.42049779 0.43638523
0.57315401 0.32142200 0.36757021
0.56592733 0.36869513 0.56053616
0.28172708 0.52466407 0.18796312
0.30707623 0.50825832 0.35523360
0.19252083 0.56075864 0.14993398
0.13252038 0.59671140 0.27084178
0.60537800 0.58143858 0.32324253
0.62404641 0.49879465 0.46194315
0.63834512 0.71424220 0.33252064
0.68943741 0.76404535 0.45788663
0.39488793 0.47584681 0.40457534
0.34540761 0.46140191 0.56926868
0.48216744 0.55282823 0.37334740
0.59015744 0.36942475 0.45088942
0.60143942 0.38610849 0.64661357
0.60590461 0.25873520 0.32818908
0.20295386 0.49811155 0.38446882
0.22246096 0.57794566 0.35044737
0.25581133 0.54311979 0.15584618
0.26177289 0.37433413 0.34236232
0.29854454 0.37827520 0.24997422
0.24024722 0.37964156 0.23233585
0.10987363 0.46156413 0.17665439
0.12103830 0.43751160 0.28957986
0.15951435 0.41649180 0.20347754
0.17443614 0.58411850 0.10723837
0.10466106 0.58540977 0.29703148
0.37557660 0.55935845 0.26895749
0.35927018 0.59759386 0.42042002
0.47565560 0.41538295 0.42073512
0.45291050 0.46688523 0.27066593
0.34340224 0.37339110 0.44241922
0.41465510 0.38816472 0.52193587
0.31340820 0.47563609 0.55760996
0.36293724 0.48923927 0.61299499
0.50067411 0.57536709 0.32041776
0.48860896 0.57548741 0.44456482
0.64013471 0.64067067 0.56118857
0.67329878 0.61533150 0.47042246
0.61739009 0.62797064 0.30677135
0.54270420 0.56514053 0.55147331
0.52107737 0.54819979 0.44663656
0.53136685 0.63679905 0.47298773
0.59520729 0.82555752 0.45739365
0.59738806 0.78119050 0.56038690
0.56439899 0.75064099 0.47136247
0.64650737 0.75228567 0.29561274
0.69097827 0.80142828 0.50195911
0.64796707 0.41785781 0.33807975
0.67505950 0.40176820 0.48950578
0.52964692 0.28983427 0.39811313
0.56278195 0.36437178 0.28483570
0.52913556 0.41621373 0.56463215
0.54917973 0.29762989 0.57135404
0.60775521 0.43366663 0.66137465
0.62799250 0.35640195 0.65930016
0.63115930 0.26982344 0.28380178
0.61585974 0.22117987 0.37015820
position of ions in cartesian coordinates (Angst):
6.44733330 10.53628780 4.89467085
8.00223570 7.93426020 4.14673290
4.09176510 9.11475640 3.40735755
19.23777300 12.83667260 7.30587210
16.33384950 11.62883400 7.18963695
17.87182890 15.51614300 7.31164020
8.03585100 9.78400140 4.25409720
5.04752010 10.71131780 3.67572795
10.80084090 10.76740220 5.41785660
13.52506560 9.43520360 5.50821105
11.23031310 8.44392780 7.30838055
18.12150030 11.48104220 6.54130275
19.24256070 14.53888720 6.61921350
19.07690340 8.40995580 6.54577845
17.19462030 6.42844000 5.51355315
16.97781990 7.37390260 8.40804240
8.45181240 10.49328140 2.81944680
9.21228690 10.16516640 5.32850400
5.77562490 11.21517280 2.24900970
3.97561140 11.93422800 4.06262670
18.16134000 11.62877160 4.84863795
18.72139230 9.97589300 6.92914725
19.15035360 14.28484400 4.98780960
20.68312230 15.28090700 6.86829945
11.84663790 9.51693620 6.06863010
10.36222830 9.22803820 8.53903020
14.46502320 11.05656460 5.60021100
17.70472320 7.38849500 6.76334130
18.04318260 7.72216980 9.69920355
18.17713830 5.17470400 4.92283620
6.08861580 9.96223100 5.76703230
6.67382880 11.55891320 5.25671055
7.67433990 10.86239580 2.33769270
7.85318670 7.48668260 5.13543480
8.95633620 7.56550400 3.74961330
7.20741660 7.59283120 3.48503775
3.29620890 9.23128260 2.64981585
3.63114900 8.75023200 4.34369790
4.78543050 8.32983600 3.05216310
5.23308420 11.68237000 1.60857555
3.13983180 11.70819540 4.45547220
11.26729800 11.18716900 4.03436235
10.77810540 11.95187720 6.30630030
14.26966800 8.30765900 6.31102680
13.58731500 9.33770460 4.05998895
10.30206720 7.46782200 6.63628830
12.43965300 7.76329440 7.82903805
9.40224600 9.51272180 8.36414940
10.88811720 9.78478540 9.19492485
15.02022330 11.50734180 4.80626640
14.65826880 11.50974820 6.66847230
19.20404130 12.81341340 8.41782855
20.19896340 12.30663000 7.05633690
18.52170270 12.55941280 4.60157025
16.28112600 11.30281060 8.27209965
15.63232110 10.96399580 6.69954840
15.94100550 12.73598100 7.09481595
17.85621870 16.51115040 6.86090475
17.92164180 15.62381000 8.40580350
16.93196970 15.01281980 7.07043705
19.39522110 15.04571340 4.43419110
20.72934810 16.02856560 7.52938665
19.43901210 8.35715620 5.07119625
20.25178500 8.03536400 7.34258670
15.88940760 5.79668540 5.97169695
16.88345850 7.28743560 4.27253550
15.87406680 8.32427460 8.46948225
16.47539190 5.95259780 8.57031060
18.23265630 8.67333260 9.92061975
18.83977500 7.12803900 9.88950240
18.93477900 5.39646880 4.25702670
18.47579220 4.42359740 5.55237300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2389
Maximum index for augmentation-charges 1431 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1445587E+04 (-0.4419543E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -20403.86552650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16601976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00880310
eigenvalues EBANDS = -1098.99757043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.58736210 eV
energy without entropy = 1445.59616521 energy(sigma->0) = 1445.59029647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1214691E+04 (-0.1142347E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -20403.86552650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16601976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05525407
eigenvalues EBANDS = -2313.75272007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.89626964 eV
energy without entropy = 230.84101557 energy(sigma->0) = 230.87785161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5909944E+03 (-0.5873492E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -20403.86552650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16601976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2904.70343796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.09810651 eV
energy without entropy = -360.10970232 energy(sigma->0) = -360.10197178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6925441E+02 (-0.6894520E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -20403.86552650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16601976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161096
eigenvalues EBANDS = -2973.95786097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.35251438 eV
energy without entropy = -429.36412534 energy(sigma->0) = -429.35638470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1522474E+01 (-0.1519264E+01)
number of electron 183.9999919 magnetization
augmentation part 8.2409353 magnetization
Broyden mixing:
rms(total) = 0.42352E+01 rms(broyden)= 0.42327E+01
rms(prec ) = 0.43949E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -20403.86552650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16601976
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161914
eigenvalues EBANDS = -2975.48034328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.87498851 eV
energy without entropy = -430.88660765 energy(sigma->0) = -430.87886156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4532146E+02 (-0.1478308E+02)
number of electron 183.9999926 magnetization
augmentation part 6.3358783 magnetization
Broyden mixing:
rms(total) = 0.20592E+01 rms(broyden)= 0.20584E+01
rms(prec ) = 0.20970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -20829.95032783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08906511
PAW double counting = 10079.87518301 -9934.31406038
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2523.94998350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55353201 eV
energy without entropy = -385.56512782 energy(sigma->0) = -385.55739728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3390558E+01 (-0.1228194E+01)
number of electron 183.9999926 magnetization
augmentation part 6.0635870 magnetization
Broyden mixing:
rms(total) = 0.10356E+01 rms(broyden)= 0.10353E+01
rms(prec ) = 0.10605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -20968.90930131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.95463372
PAW double counting = 14873.93914976 -14729.04871132
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2388.79533621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.16297379 eV
energy without entropy = -382.17456960 energy(sigma->0) = -382.16683906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1423681E+01 (-0.1928222E+00)
number of electron 183.9999926 magnetization
augmentation part 6.1512664 magnetization
Broyden mixing:
rms(total) = 0.41925E+00 rms(broyden)= 0.41921E+00
rms(prec ) = 0.43793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
2.2982 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21043.65685791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.91901667
PAW double counting = 17104.69943654 -16960.03215205
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2316.36532723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.73929239 eV
energy without entropy = -380.75088821 energy(sigma->0) = -380.74315767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5656440E+00 (-0.5591887E-01)
number of electron 183.9999926 magnetization
augmentation part 6.1186187 magnetization
Broyden mixing:
rms(total) = 0.88167E-01 rms(broyden)= 0.88110E-01
rms(prec ) = 0.10914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.2808 1.0486 1.0486 1.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21128.92012228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08419908
PAW double counting = 18771.30003362 -18626.92665312
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2234.40769729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.17364840 eV
energy without entropy = -380.18524421 energy(sigma->0) = -380.17751367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5703016E-01 (-0.1001155E-01)
number of electron 183.9999926 magnetization
augmentation part 6.1084980 magnetization
Broyden mixing:
rms(total) = 0.64481E-01 rms(broyden)= 0.64464E-01
rms(prec ) = 0.81399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
2.1737 1.1370 1.1370 0.9136 1.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21152.13577046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59589201
PAW double counting = 18806.19702651 -18661.76069571
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2211.70966218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11661825 eV
energy without entropy = -380.12821406 energy(sigma->0) = -380.12048352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3255061E-01 (-0.2046178E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1124721 magnetization
Broyden mixing:
rms(total) = 0.33265E-01 rms(broyden)= 0.33259E-01
rms(prec ) = 0.50510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
2.3681 2.3681 0.9965 0.9965 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21171.73455004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88376665
PAW double counting = 18793.37868351 -18648.86256885
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2192.44599049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08406764 eV
energy without entropy = -380.09566345 energy(sigma->0) = -380.08793291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1951769E-01 (-0.1533360E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1088246 magnetization
Broyden mixing:
rms(total) = 0.20637E-01 rms(broyden)= 0.20633E-01
rms(prec ) = 0.33504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
3.0875 2.5008 0.9536 1.1375 1.1375 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21194.42133482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28386733
PAW double counting = 18797.90738137 -18653.35037680
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2170.18067861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06454995 eV
energy without entropy = -380.07614576 energy(sigma->0) = -380.06841522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4320486E-03 (-0.1825419E-02)
number of electron 183.9999926 magnetization
augmentation part 6.1042969 magnetization
Broyden mixing:
rms(total) = 0.14478E-01 rms(broyden)= 0.14471E-01
rms(prec ) = 0.21849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
3.3128 2.4807 1.2988 1.2988 1.0481 1.0481 0.9223 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21213.73596207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53190240
PAW double counting = 18777.84151739 -18633.25742619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2151.14074101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06411790 eV
energy without entropy = -380.07571371 energy(sigma->0) = -380.06798317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1239610E-01 (-0.8092748E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1038484 magnetization
Broyden mixing:
rms(total) = 0.12362E-01 rms(broyden)= 0.12353E-01
rms(prec ) = 0.16713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
3.6877 2.4540 1.6532 1.1684 1.1684 0.9615 0.9615 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21223.40549227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59189043
PAW double counting = 18764.25115908 -18619.66097782
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2141.54968500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07651400 eV
energy without entropy = -380.08810981 energy(sigma->0) = -380.08037927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1065572E-01 (-0.3000968E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1035341 magnetization
Broyden mixing:
rms(total) = 0.57035E-02 rms(broyden)= 0.56996E-02
rms(prec ) = 0.90307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
5.4287 2.5963 2.3960 1.0859 1.0859 1.0881 1.0881 1.0679 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21231.43532932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64701355
PAW double counting = 18758.73452710 -18614.14265898
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2133.58731366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08716972 eV
energy without entropy = -380.09876553 energy(sigma->0) = -380.09103499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9087121E-02 (-0.1579048E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1040815 magnetization
Broyden mixing:
rms(total) = 0.57658E-02 rms(broyden)= 0.57642E-02
rms(prec ) = 0.70271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
5.9203 2.8074 2.3948 1.1456 1.1456 1.1131 1.1131 1.1765 1.1765 0.9508
0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21237.66522934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66407020
PAW double counting = 18751.50629175 -18606.90967165
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2127.38830939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.09625684 eV
energy without entropy = -380.10785265 energy(sigma->0) = -380.10012211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7797027E-02 (-0.1449109E-03)
number of electron 183.9999926 magnetization
augmentation part 6.1043337 magnetization
Broyden mixing:
rms(total) = 0.48477E-02 rms(broyden)= 0.48442E-02
rms(prec ) = 0.56511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
6.0555 2.9041 2.4036 1.1873 1.1873 1.1171 1.1171 1.1517 1.1517 1.0202
0.6994 0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21239.21644812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65928659
PAW double counting = 18753.56798267 -18608.97173053
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.83973606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.10405387 eV
energy without entropy = -380.11564968 energy(sigma->0) = -380.10791914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4874179E-02 (-0.2595642E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1034331 magnetization
Broyden mixing:
rms(total) = 0.42754E-02 rms(broyden)= 0.42748E-02
rms(prec ) = 0.48564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
6.6159 3.2965 2.3386 2.3135 0.9827 0.9827 1.1922 1.1922 1.0491 1.0491
0.9028 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21239.90385306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65957774
PAW double counting = 18758.77184362 -18614.17765816
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.15542978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.10892805 eV
energy without entropy = -380.12052386 energy(sigma->0) = -380.11279332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6706331E-02 (-0.5630706E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1032681 magnetization
Broyden mixing:
rms(total) = 0.20083E-02 rms(broyden)= 0.20077E-02
rms(prec ) = 0.23460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
7.3268 3.7018 2.4280 2.4280 1.0437 1.0437 1.0532 1.0532 1.1362 1.1362
0.9959 0.9185 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21240.87725080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65219452
PAW double counting = 18765.01519374 -18620.42039302
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.18197041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11563438 eV
energy without entropy = -380.12723019 energy(sigma->0) = -380.11949965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2061196E-02 (-0.1699545E-04)
number of electron 183.9999926 magnetization
augmentation part 6.1035380 magnetization
Broyden mixing:
rms(total) = 0.12641E-02 rms(broyden)= 0.12625E-02
rms(prec ) = 0.15031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
7.7662 3.9531 2.4363 2.4363 1.0341 1.0341 1.2359 1.2359 1.0930 1.0930
0.9882 0.9882 0.9249 0.9249 0.8280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.07952740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64627594
PAW double counting = 18764.65339099 -18620.05775068
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.97667600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11769557 eV
energy without entropy = -380.12929139 energy(sigma->0) = -380.12156085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1028710E-02 (-0.3341503E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1035763 magnetization
Broyden mixing:
rms(total) = 0.72820E-03 rms(broyden)= 0.72793E-03
rms(prec ) = 0.92820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
7.9932 4.3979 2.5410 2.5410 1.0332 1.0332 1.3188 1.3188 1.0992 1.0992
1.1175 1.1175 0.9587 0.8761 0.8315 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.13888598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64370181
PAW double counting = 18764.19667033 -18619.60092000
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.91588203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11872429 eV
energy without entropy = -380.13032010 energy(sigma->0) = -380.12258956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8041804E-03 (-0.3325363E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1034928 magnetization
Broyden mixing:
rms(total) = 0.47372E-03 rms(broyden)= 0.47347E-03
rms(prec ) = 0.60938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
8.1545 5.1081 2.6843 2.6843 2.0251 1.0344 1.0344 1.1060 1.1060 1.2071
1.2071 1.0029 1.0029 0.9484 0.9484 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.19198907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64303224
PAW double counting = 18764.06788815 -18619.47218615
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.86286521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11952847 eV
energy without entropy = -380.13112428 energy(sigma->0) = -380.12339374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5560189E-03 (-0.2142832E-05)
number of electron 183.9999926 magnetization
augmentation part 6.1034915 magnetization
Broyden mixing:
rms(total) = 0.24982E-03 rms(broyden)= 0.24973E-03
rms(prec ) = 0.33283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9475
8.3252 5.4606 3.0390 2.5275 2.2815 1.0337 1.0337 1.1109 1.1109 1.2106
1.2106 1.0820 1.0820 0.9845 0.9845 0.8781 0.8781 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.23239933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64263558
PAW double counting = 18763.22502389 -18618.62937640
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.82255980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12008448 eV
energy without entropy = -380.13168030 energy(sigma->0) = -380.12394975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1640166E-03 (-0.4281783E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1035078 magnetization
Broyden mixing:
rms(total) = 0.19341E-03 rms(broyden)= 0.19337E-03
rms(prec ) = 0.24656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9978
8.4459 5.7776 3.3174 2.5459 2.2300 2.2300 1.0336 1.0336 1.1298 1.1298
1.1345 1.1345 1.1174 1.1174 0.9124 0.9124 0.9950 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.26472496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64284244
PAW double counting = 18762.96891608 -18618.37331481
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.79055884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12024850 eV
energy without entropy = -380.13184431 energy(sigma->0) = -380.12411377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1367475E-03 (-0.5419388E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1034959 magnetization
Broyden mixing:
rms(total) = 0.14639E-03 rms(broyden)= 0.14632E-03
rms(prec ) = 0.16677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9849
8.6315 5.9615 3.6637 2.5887 2.4602 2.1147 1.0314 1.0314 1.1068 1.1068
1.0633 1.0633 1.1378 1.1378 1.0522 1.0522 0.8979 0.8979 0.8500 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.29501708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64294432
PAW double counting = 18762.89416247 -18618.29862801
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.76043853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12038525 eV
energy without entropy = -380.13198106 energy(sigma->0) = -380.12425052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2319922E-04 (-0.1534682E-06)
number of electron 183.9999926 magnetization
augmentation part 6.1034920 magnetization
Broyden mixing:
rms(total) = 0.14483E-03 rms(broyden)= 0.14481E-03
rms(prec ) = 0.15841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9433
8.6348 6.0043 3.7803 2.6105 2.4875 1.9863 1.0277 1.0277 1.0894 1.0894
1.2860 1.1185 1.1185 1.1221 1.1221 1.0023 0.8740 0.8740 0.8739 0.8739
0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.30215679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64289425
PAW double counting = 18762.86138372 -18618.26582690
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.75329430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12040845 eV
energy without entropy = -380.13200426 energy(sigma->0) = -380.12427372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1192687E-04 (-0.7512822E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1035060 magnetization
Broyden mixing:
rms(total) = 0.68037E-04 rms(broyden)= 0.67997E-04
rms(prec ) = 0.82438E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
8.7725 6.4178 4.3205 2.5774 2.5774 2.2706 1.0326 1.0326 1.2160 1.2160
1.0990 1.0990 1.2407 1.1224 1.1224 1.1716 1.1716 0.8900 0.8900 0.9414
0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.30243777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64285986
PAW double counting = 18762.85453317 -18618.25892405
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.75304317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12042037 eV
energy without entropy = -380.13201619 energy(sigma->0) = -380.12428564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1816608E-04 (-0.7560141E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1035035 magnetization
Broyden mixing:
rms(total) = 0.69764E-04 rms(broyden)= 0.69723E-04
rms(prec ) = 0.76509E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
8.8028 6.6704 4.5193 2.7422 2.5438 2.0207 1.7621 1.0335 1.0335 1.1097
1.1097 1.1206 1.1206 1.2829 1.1423 1.1423 0.9014 0.9014 0.9806 0.9806
0.8740 0.8740 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.31125472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64297318
PAW double counting = 18762.93121963 -18618.33558569
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.74438254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12043854 eV
energy without entropy = -380.13203435 energy(sigma->0) = -380.12430381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5605991E-05 (-0.2313084E-07)
number of electron 183.9999926 magnetization
augmentation part 6.1035035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14878.44329018
-Hartree energ DENC = -21241.31156204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64293446
PAW double counting = 18762.96957386 -18618.37394306
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.74403895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.12044415 eV
energy without entropy = -380.13203996 energy(sigma->0) = -380.12430942
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5692 2 -57.3531 3 -57.9400 4 -57.5446 5 -57.3308
6 -57.9871 7 -92.8999 8 -93.5167 9 -93.1290 10 -92.9926
11 -92.7311 12 -93.3036 13 -93.3814 14 -93.2362 15 -92.5719
16 -93.1099 17 -79.2859 18 -79.4999 19 -80.4012 20 -80.2029
21 -79.2943 22 -79.8296 23 -80.6433 24 -80.3148 25 -71.9700
26 -72.3570 27 -71.6659 28 -72.1165 29 -72.6711 30 -72.2879
31 -41.6929 32 -41.5725 33 -43.2733 34 -41.2375 35 -41.1789
36 -41.3335 37 -41.6895 38 -41.7230 39 -41.6511 40 -44.8437
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66 -39.2490 67 -40.2614 68 -39.8160 69 -43.5769 70 -43.4260
71 -42.8591 72 -42.9636
E-fermi : -4.0976 XC(G=0): -1.0258 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.002 -0.005 -0.013 0.006
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
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0.004 0.006 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
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-0.007 0.004 0.005 -0.003 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4972.57157 4278.03086 5627.82838 677.15291 -425.01819 1351.89659
Hartree 6921.47337 6436.29869 7883.54137 586.78174 -361.55326 1266.36500
E(xc) -722.74783 -723.24024 -723.07844 0.42221 -0.44139 0.16451
Local -13883.47237-12703.88390-15483.09141 -1258.09780 763.41176 -2615.26071
n-local -63.17735 -61.41648 -60.70194 -2.49238 1.55804 -1.16356
augment 10.75408 9.96016 9.97217 -0.21819 1.33018 -0.15971
Kinetic 2745.22550 2734.93977 2719.84655 -4.42545 26.04160 4.41233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6102896 -16.5483995 -12.9205710 -0.8769591 5.3287347 6.2544573
in kB -1.1767618 -2.9459412 -2.3001162 -0.1561160 0.9486198 1.1134166
external PRESSURE = -2.1409397 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44733 10.53629 4.89467 -0.425854 0.140210 -0.045977
8.00224 7.93426 4.14673 0.021979 0.012343 0.014299
4.09177 9.11476 3.40736 0.115194 -0.058600 -0.008794
19.23777 12.83667 7.30587 0.494928 -1.745504 -0.034793
16.33385 11.62883 7.18964 2.103220 1.697112 2.533041
17.87183 15.51614 7.31164 -0.427812 0.424936 0.167694
8.03585 9.78400 4.25410 0.308091 0.235448 -0.036586
5.04752 10.71132 3.67573 -0.265141 0.009496 -0.093115
10.80084 10.76740 5.41786 -0.704646 -0.464526 -0.661028
13.52507 9.43520 5.50821 1.153715 2.091883 0.450044
11.23031 8.44393 7.30838 0.005773 -0.450710 -0.890909
18.12150 11.48104 6.54130 -0.627102 0.288888 -0.373860
19.24256 14.53889 6.61921 0.266458 -0.937211 0.482087
19.07690 8.40996 6.54578 -0.056384 0.811702 -1.040459
17.19462 6.42844 5.51355 -2.313228 -0.561505 -2.241746
16.97782 7.37390 8.40804 0.077635 -1.283315 -0.818627
8.45181 10.49328 2.81945 -0.356736 0.026049 -0.250282
9.21229 10.16517 5.32850 1.582260 0.554896 0.549139
5.77562 11.21517 2.24901 0.289726 -0.256244 0.447601
3.97561 11.93423 4.06263 0.980364 0.194718 -0.400299
18.16134 11.62877 4.84864 0.573245 1.501104 0.709237
18.72139 9.97589 6.92915 -0.136323 0.440507 0.136286
19.15035 14.28484 4.98781 -0.108565 0.242365 -0.653165
20.68312 15.28091 6.86830 0.785049 1.564904 0.986095
11.84664 9.51694 6.06863 0.774097 0.269421 -0.301909
10.36223 9.22804 8.53903 -0.189454 -0.351651 0.031973
14.46502 11.05656 5.60021 -2.681822 -0.611931 1.148349
17.70472 7.38850 6.76334 0.782810 1.326870 2.690929
18.04318 7.72217 9.69920 -0.220378 -0.625126 -0.257955
18.17714 5.17470 4.92284 1.146072 -0.623090 -0.369876
6.08862 9.96223 5.76703 0.007859 0.017171 -0.011217
6.67383 11.55891 5.25671 0.060126 -0.140617 -0.043838
7.67434 10.86240 2.33769 0.225623 -0.063327 0.074707
7.85319 7.48668 5.13543 -0.033009 -0.087719 0.125205
8.95634 7.56550 3.74961 0.077510 -0.020719 -0.039592
7.20742 7.59283 3.48504 -0.260824 -0.212231 -0.222629
3.29621 9.23128 2.64982 0.100827 -0.003734 0.100497
3.63115 8.75023 4.34370 0.041060 0.042796 -0.119450
4.78543 8.32984 3.05216 -0.149351 0.064708 0.043829
5.23308 11.68237 1.60858 -0.293079 0.233577 -0.308514
3.13983 11.70820 4.45547 -0.835554 -0.261374 0.397812
11.26730 11.18717 4.03436 -0.086978 -0.201834 0.454058
10.77811 11.95188 6.30630 -0.094167 0.086328 0.143343
14.26967 8.30766 6.31103 -0.662638 0.822415 -0.566367
13.58732 9.33770 4.05999 -0.031060 -0.616352 -0.677518
10.30207 7.46782 6.63629 0.079378 0.088483 0.255102
12.43965 7.76329 7.82904 0.019646 -0.095794 0.244444
9.40225 9.51272 8.36415 0.094888 0.192357 0.260238
10.88812 9.78479 9.19492 -0.210443 0.393147 0.342677
15.02022 11.50734 4.80627 -0.989202 -0.824363 1.503013
14.65827 11.50975 6.66847 -2.271911 -0.629383 -4.437549
19.20404 12.81341 8.41783 -0.199492 0.067424 -0.342461
20.19896 12.30663 7.05634 -0.084039 0.635610 0.132814
18.52170 12.55941 4.60157 -0.583457 -1.529232 0.345660
16.28113 11.30281 8.27210 0.337392 0.651858 -0.495683
15.63232 10.96400 6.69955 2.033867 -0.997073 -0.074201
15.94101 12.73598 7.09482 0.759162 -1.787167 0.253242
17.85622 16.51115 6.86090 -0.170222 0.322647 -0.020565
17.92164 15.62381 8.40580 0.051029 -0.008114 -0.035676
16.93197 15.01282 7.07044 -0.293886 0.005502 -0.016053
19.39522 15.04571 4.43419 -0.023208 -0.123085 -0.116462
20.72935 16.02857 7.52939 -0.071626 -1.035533 -0.909585
19.43901 8.35716 5.07120 -0.041967 -0.116859 0.371637
20.25179 8.03536 7.34259 0.228616 -0.146161 0.317446
15.88941 5.79669 5.97170 0.375994 0.102115 -0.040019
16.88346 7.28744 4.27254 0.250962 -0.367815 0.547235
15.87407 8.32427 8.46948 -0.347225 0.439893 0.087503
16.47539 5.95260 8.57031 0.099054 0.392472 0.032691
18.23266 8.67333 9.92062 0.271703 0.978731 0.319875
18.83977 7.12804 9.88950 0.174760 -0.112132 0.084804
18.93478 5.39647 4.25703 -0.444116 -0.141476 0.363427
18.47579 4.42360 5.55237 -0.059179 0.121423 -0.191276
-----------------------------------------------------------------------------------
total drift: 0.031080 -0.013900 0.005175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.1204441468 eV
energy without entropy= -380.1320399575 energy(sigma->0) = -380.12430942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.674 1.518 0.018 2.209
3 0.671 1.496 0.017 2.184
4 0.672 1.479 0.013 2.163
5 0.680 1.476 0.016 2.172
6 0.675 1.528 0.017 2.221
7 0.671 0.976 0.345 1.992
8 0.671 0.952 0.313 1.936
9 0.673 0.932 0.241 1.847
10 0.672 0.914 0.194 1.780
11 0.682 0.995 0.245 1.922
12 0.659 0.911 0.301 1.871
13 0.678 1.005 0.353 2.037
14 0.675 0.969 0.275 1.919
15 0.681 1.014 0.275 1.970
16 0.681 0.977 0.229 1.887
17 1.245 2.944 0.010 4.200
18 1.236 2.958 0.005 4.199
19 1.241 2.959 0.010 4.209
20 1.244 2.955 0.011 4.210
21 1.249 2.899 0.009 4.157
22 1.233 2.968 0.004 4.205
23 1.243 2.958 0.010 4.212
24 1.245 2.939 0.010 4.194
25 0.973 2.183 0.006 3.162
26 0.960 2.257 0.014 3.230
27 0.963 2.126 0.010 3.098
28 0.978 2.225 0.007 3.209
29 0.965 2.255 0.015 3.234
30 0.968 2.228 0.014 3.210
31 0.159 0.002 0.000 0.161
32 0.157 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.164
36 0.164 0.002 0.000 0.167
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.157 0.006 0.000 0.163
41 0.161 0.006 0.000 0.167
42 0.148 0.001 0.000 0.148
43 0.153 0.001 0.000 0.154
44 0.141 0.001 0.000 0.142
45 0.155 0.001 0.000 0.156
46 0.151 0.001 0.000 0.151
47 0.153 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.163 0.004 0.000 0.167
50 0.146 0.003 0.000 0.149
51 0.130 0.003 0.000 0.133
52 0.157 0.002 0.000 0.160
53 0.155 0.002 0.000 0.157
54 0.136 0.005 0.000 0.141
55 0.156 0.002 0.000 0.158
56 0.163 0.004 0.000 0.167
57 0.149 0.002 0.000 0.150
58 0.163 0.002 0.000 0.165
59 0.161 0.002 0.000 0.163
60 0.162 0.002 0.000 0.165
61 0.154 0.006 0.000 0.160
62 0.146 0.005 0.000 0.151
63 0.149 0.001 0.000 0.150
64 0.155 0.001 0.000 0.155
65 0.149 0.001 0.000 0.150
66 0.147 0.001 0.000 0.147
67 0.155 0.001 0.000 0.156
68 0.149 0.001 0.000 0.150
69 0.167 0.004 0.000 0.171
70 0.162 0.004 0.000 0.166
71 0.157 0.004 0.000 0.161
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.03 55.60 3.01 91.63
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 656.117
User time (sec): 591.722
System time (sec): 64.395
Elapsed time (sec): 658.290
Maximum memory used (kb): 1290928.
Average memory used (kb): N/A
Minor page faults: 349358
Major page faults: 0
Voluntary context switches: 12218