iterations/neb0_image06_iter35_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 05:27:45
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 0.217 0.527 0.329- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.139 0.455 0.231- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.642 0.483- 53 1.09 52 1.11 12 1.81 13 1.85
5 0.562 0.586 0.514- 55 1.10 57 1.15 56 1.18 12 1.83
6 0.593 0.776 0.482- 60 1.10 58 1.10 59 1.10 13 1.89
7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.171 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.362 0.540 0.363- 42 1.47 43 1.49 18 1.65 25 1.75
10 0.444 0.470 0.348- 45 1.47 44 1.55 25 1.73 27 1.87
11 0.376 0.421 0.490- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.611 0.578 0.443- 22 1.64 21 1.69 4 1.81 5 1.83
13 0.642 0.727 0.437- 24 1.66 23 1.68 4 1.85 6 1.89
14 0.634 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.75
15 0.569 0.322 0.362- 65 1.49 66 1.49 28 1.72 30 1.74
16 0.564 0.367 0.558- 67 1.50 68 1.51 29 1.68 28 1.80
17 0.283 0.520 0.188- 33 0.98 7 1.65
18 0.310 0.512 0.358- 9 1.65 7 1.65
19 0.195 0.562 0.155- 40 0.97 8 1.67
20 0.135 0.595 0.277- 41 0.97 8 1.66
21 0.597 0.586 0.335- 54 0.99 12 1.69
22 0.627 0.501 0.459- 14 1.64 12 1.64
23 0.638 0.715 0.327- 61 0.97 13 1.68
24 0.688 0.770 0.453- 62 0.96 13 1.66
25 0.394 0.474 0.404- 10 1.73 9 1.75 11 1.75
26 0.347 0.459 0.575- 48 1.01 49 1.02 11 1.73
27 0.449 0.562 0.328- 51 1.05 50 1.24 10 1.87
28 0.588 0.370 0.449- 15 1.72 14 1.75 16 1.80
29 0.599 0.386 0.641- 69 1.01 70 1.02 16 1.68
30 0.603 0.258 0.322- 72 1.02 71 1.02 15 1.74
31 0.206 0.498 0.388- 1 1.10
32 0.226 0.577 0.353- 1 1.10
33 0.259 0.543 0.158- 17 0.98
34 0.264 0.373 0.347- 2 1.10
35 0.301 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.462 0.181- 3 1.10
38 0.123 0.438 0.293- 3 1.10
39 0.161 0.415 0.207- 3 1.10
40 0.176 0.584 0.112- 19 0.97
41 0.107 0.582 0.303- 20 0.97
42 0.378 0.559 0.274- 9 1.47
43 0.362 0.598 0.426- 9 1.49
44 0.476 0.430 0.411- 10 1.55
45 0.451 0.444 0.257- 10 1.47
46 0.345 0.371 0.449- 11 1.49
47 0.417 0.387 0.527- 11 1.49
48 0.316 0.476 0.563- 26 1.01
49 0.363 0.490 0.618- 26 1.02
50 0.489 0.562 0.317- 27 1.24
51 0.445 0.582 0.392- 27 1.05
52 0.640 0.641 0.555- 4 1.11
53 0.684 0.625 0.472- 4 1.09
54 0.612 0.624 0.305- 21 0.99
55 0.559 0.582 0.587- 5 1.10
56 0.554 0.532 0.486- 5 1.18
57 0.538 0.626 0.485- 5 1.15
58 0.592 0.827 0.453- 6 1.10
59 0.595 0.782 0.555- 6 1.10
60 0.561 0.753 0.468- 6 1.10
61 0.644 0.752 0.288- 23 0.97
62 0.688 0.804 0.499- 24 0.96
63 0.645 0.418 0.334- 14 1.51
64 0.673 0.402 0.487- 14 1.48
65 0.527 0.290 0.394- 15 1.49
66 0.561 0.365 0.282- 15 1.49
67 0.526 0.417 0.566- 16 1.50
68 0.546 0.297 0.568- 16 1.51
69 0.605 0.434 0.659- 29 1.01
70 0.626 0.357 0.657- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.613 0.220 0.363- 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)
0.217333370 0.526551460 0.328992030
0.269511610 0.396041590 0.281683100
0.139093000 0.455082270 0.230574720
0.649224870 0.641825310 0.482820540
0.561585380 0.586014080 0.513680350
0.592944910 0.776337900 0.482198270
0.270996950 0.489255360 0.287596870
0.170715350 0.534650340 0.248301900
0.362043730 0.539533440 0.363394960
0.444367590 0.469671470 0.347799730
0.376350630 0.420710270 0.490203850
0.611099220 0.578425540 0.443266450
0.641503400 0.727026420 0.436959100
0.634366060 0.422162900 0.432507620
0.569016050 0.321655090 0.361951390
0.563702690 0.367469490 0.558078010
0.283379540 0.519891220 0.188284380
0.310426590 0.511674480 0.358460570
0.195303400 0.562169130 0.155157670
0.135237610 0.594608100 0.277129830
0.596922530 0.585974640 0.334559320
0.626631640 0.500723740 0.458875610
0.637899310 0.714559580 0.326637250
0.688186170 0.770098640 0.453006350
0.394261710 0.473595610 0.404437770
0.347300070 0.458943990 0.575494990
0.448575720 0.561547610 0.327697250
0.588229130 0.370356250 0.448505870
0.599271770 0.386078020 0.640983960
0.603306270 0.258099080 0.322193320
0.205875480 0.498000070 0.387572430
0.225595360 0.577362170 0.352740050
0.258526270 0.542711780 0.158435270
0.264173360 0.372560910 0.347026630
0.301104240 0.376573120 0.255000610
0.242664310 0.379440560 0.236894170
0.112533120 0.461811950 0.180718290
0.123474090 0.437971490 0.293065500
0.161199810 0.414835650 0.207282940
0.176333670 0.584219540 0.111544310
0.106673310 0.582190770 0.302934820
0.378389140 0.558784270 0.274344110
0.361970770 0.597527040 0.425652640
0.475869280 0.430420190 0.410548720
0.451188160 0.443825670 0.256822140
0.345165190 0.371102550 0.449423900
0.416737020 0.387368090 0.527290460
0.316080640 0.476025790 0.562998510
0.363300020 0.490379040 0.618121350
0.489373570 0.562486600 0.316767060
0.445397260 0.581879820 0.391920790
0.640487630 0.641164670 0.554686970
0.683561120 0.625343740 0.472082770
0.611580300 0.624403970 0.304958880
0.558908300 0.581944670 0.586943750
0.553644860 0.532298420 0.485754040
0.538109490 0.625662290 0.484509050
0.592053240 0.826930970 0.452835860
0.595049940 0.782169370 0.555259390
0.560536360 0.752862470 0.467690000
0.644286990 0.752488070 0.288422070
0.688347830 0.803747690 0.498880370
0.645047430 0.417877330 0.334235230
0.673457280 0.402456900 0.486701880
0.527178560 0.289820660 0.394352190
0.560666660 0.364611750 0.282210980
0.526254990 0.416667140 0.566325790
0.546410870 0.297199550 0.568346420
0.604892800 0.434351700 0.658553420
0.626087870 0.357125310 0.656984770
0.627963130 0.269809330 0.278453890
0.612741940 0.220156960 0.363082380
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)
0.21733337 0.52655146 0.32899203
0.26951161 0.39604159 0.28168310
0.13909300 0.45508227 0.23057472
0.64922487 0.64182531 0.48282054
0.56158538 0.58601408 0.51368035
0.59294491 0.77633790 0.48219827
0.27099695 0.48925536 0.28759687
0.17071535 0.53465034 0.24830190
0.36204373 0.53953344 0.36339496
0.44436759 0.46967147 0.34779973
0.37635063 0.42071027 0.49020385
0.61109922 0.57842554 0.44326645
0.64150340 0.72702642 0.43695910
0.63436606 0.42216290 0.43250762
0.56901605 0.32165509 0.36195139
0.56370269 0.36746949 0.55807801
0.28337954 0.51989122 0.18828438
0.31042659 0.51167448 0.35846057
0.19530340 0.56216913 0.15515767
0.13523761 0.59460810 0.27712983
0.59692253 0.58597464 0.33455932
0.62663164 0.50072374 0.45887561
0.63789931 0.71455958 0.32663725
0.68818617 0.77009864 0.45300635
0.39426171 0.47359561 0.40443777
0.34730007 0.45894399 0.57549499
0.44857572 0.56154761 0.32769725
0.58822913 0.37035625 0.44850587
0.59927177 0.38607802 0.64098396
0.60330627 0.25809908 0.32219332
0.20587548 0.49800007 0.38757243
0.22559536 0.57736217 0.35274005
0.25852627 0.54271178 0.15843527
0.26417336 0.37256091 0.34702663
0.30110424 0.37657312 0.25500061
0.24266431 0.37944056 0.23689417
0.11253312 0.46181195 0.18071829
0.12347409 0.43797149 0.29306550
0.16119981 0.41483565 0.20728294
0.17633367 0.58421954 0.11154431
0.10667331 0.58219077 0.30293482
0.37838914 0.55878427 0.27434411
0.36197077 0.59752704 0.42565264
0.47586928 0.43042019 0.41054872
0.45118816 0.44382567 0.25682214
0.34516519 0.37110255 0.44942390
0.41673702 0.38736809 0.52729046
0.31608064 0.47602579 0.56299851
0.36330002 0.49037904 0.61812135
0.48937357 0.56248660 0.31676706
0.44539726 0.58187982 0.39192079
0.64048763 0.64116467 0.55468697
0.68356112 0.62534374 0.47208277
0.61158030 0.62440397 0.30495888
0.55890830 0.58194467 0.58694375
0.55364486 0.53229842 0.48575404
0.53810949 0.62566229 0.48450905
0.59205324 0.82693097 0.45283586
0.59504994 0.78216937 0.55525939
0.56053636 0.75286247 0.46769000
0.64428699 0.75248807 0.28842207
0.68834783 0.80374769 0.49888037
0.64504743 0.41787733 0.33423523
0.67345728 0.40245690 0.48670188
0.52717856 0.28982066 0.39435219
0.56066666 0.36461175 0.28221098
0.52625499 0.41666714 0.56632579
0.54641087 0.29719955 0.56834642
0.60489280 0.43435170 0.65855342
0.62608787 0.35712531 0.65698477
0.62796313 0.26980933 0.27845389
0.61274194 0.22015696 0.36308238
position of ions in cartesian coordinates (Angst):
6.52000110 10.53102920 4.93488045
8.08534830 7.92083180 4.22524650
4.17279000 9.10164540 3.45862080
19.47674610 12.83650620 7.24230810
16.84756140 11.72028160 7.70520525
17.78834730 15.52675800 7.23297405
8.12990850 9.78510720 4.31395305
5.12146050 10.69300680 3.72452850
10.86131190 10.79066880 5.45092440
13.33102770 9.39342940 5.21699595
11.29051890 8.41420540 7.35305775
18.33297660 11.56851080 6.64899675
19.24510200 14.54052840 6.55438650
19.03098180 8.44325800 6.48761430
17.07048150 6.43310180 5.42927085
16.91108070 7.34938980 8.37117015
8.50138620 10.39782440 2.82426570
9.31279770 10.23348960 5.37690855
5.85910200 11.24338260 2.32736505
4.05712830 11.89216200 4.15694745
17.90767590 11.71949280 5.01838980
18.79894920 10.01447480 6.88313415
19.13697930 14.29119160 4.89955875
20.64558510 15.40197280 6.79509525
11.82785130 9.47191220 6.06656655
10.41900210 9.17887980 8.63242485
13.45727160 11.23095220 4.91545875
17.64687390 7.40712500 6.72758805
17.97815310 7.72156040 9.61475940
18.09918810 5.16198160 4.83289980
6.17626440 9.96000140 5.81358645
6.76786080 11.54724340 5.29110075
7.75578810 10.85423560 2.37652905
7.92520080 7.45121820 5.20539945
9.03312720 7.53146240 3.82500915
7.27992930 7.58881120 3.55341255
3.37599360 9.23623900 2.71077435
3.70422270 8.75942980 4.39598250
4.83599430 8.29671300 3.10924410
5.29001010 11.68439080 1.67316465
3.20019930 11.64381540 4.54402230
11.35167420 11.17568540 4.11516165
10.85912310 11.95054080 6.38478960
14.27607840 8.60840380 6.15823080
13.53564480 8.87651340 3.85233210
10.35495570 7.42205100 6.74135850
12.50211060 7.74736180 7.90935690
9.48241920 9.52051580 8.44497765
10.89900060 9.80758080 9.27182025
14.68120710 11.24973200 4.75150590
13.36191780 11.63759640 5.87881185
19.21462890 12.82329340 8.32030455
20.50683360 12.50687480 7.08124155
18.34740900 12.48807940 4.57438320
16.76724900 11.63889340 8.80415625
16.60934580 10.64596840 7.28631060
16.14328470 12.51324580 7.26763575
17.76159720 16.53861940 6.79253790
17.85149820 15.64338740 8.32889085
16.81609080 15.05724940 7.01535000
19.32860970 15.04976140 4.32633105
20.65043490 16.07495380 7.48320555
19.35142290 8.35754660 5.01352845
20.20371840 8.04913800 7.30052820
15.81535680 5.79641320 5.91528285
16.81999980 7.29223500 4.23316470
15.78764970 8.33334280 8.49488685
16.39232610 5.94399100 8.52519630
18.14678400 8.68703400 9.87830130
18.78263610 7.14250620 9.85477155
18.83889390 5.39618660 4.17680835
18.38225820 4.40313920 5.44623570
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 1423 (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) : 0.1441614E+04 (-0.4419873E+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 = 14793.39866785
-Hartree energ DENC = -20319.29676062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78069328
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03992669
eigenvalues EBANDS = -1102.15825881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1441.61422059 eV
energy without entropy = 1441.57429390 energy(sigma->0) = 1441.60091169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1205340E+04 (-0.1130347E+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 = 14793.39866785
-Hartree energ DENC = -20319.29676062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78069328
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05638249
eigenvalues EBANDS = -2307.51421684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.27471835 eV
energy without entropy = 236.21833587 energy(sigma->0) = 236.25592419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5960729E+03 (-0.5924461E+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 = 14793.39866785
-Hartree energ DENC = -20319.29676062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78069328
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03715313
eigenvalues EBANDS = -2903.56784207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.79813624 eV
energy without entropy = -359.83528937 energy(sigma->0) = -359.81052061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7038676E+02 (-0.7012173E+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 = 14793.39866785
-Hartree energ DENC = -20319.29676062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78069328
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01636359
eigenvalues EBANDS = -2973.93381612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.18489982 eV
energy without entropy = -430.20126342 energy(sigma->0) = -430.19035436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1623062E+01 (-0.1619638E+01)
number of electron 184.0000135 magnetization
augmentation part 8.2132583 magnetization
Broyden mixing:
rms(total) = 0.42382E+01 rms(broyden)= 0.42358E+01
rms(prec ) = 0.43975E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -20319.29676062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78069328
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01639884
eigenvalues EBANDS = -2975.55691305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.80796151 eV
energy without entropy = -431.82436034 energy(sigma->0) = -431.81342779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4518864E+02 (-0.1469208E+02)
number of electron 184.0000112 magnetization
augmentation part 6.3090794 magnetization
Broyden mixing:
rms(total) = 0.20711E+01 rms(broyden)= 0.20703E+01
rms(prec ) = 0.21088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -20744.74164125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.76754614
PAW double counting = 10102.66411219 -9957.10292418
entropy T*S EENTRO = 0.02801647
eigenvalues EBANDS = -2524.87479942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.61931659 eV
energy without entropy = -386.64733307 energy(sigma->0) = -386.62865542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3416606E+01 (-0.1220955E+01)
number of electron 184.0000110 magnetization
augmentation part 6.0363774 magnetization
Broyden mixing:
rms(total) = 0.10334E+01 rms(broyden)= 0.10331E+01
rms(prec ) = 0.10587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -20883.68325708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.68186124
PAW double counting = 14934.63474424 -14789.73887736
entropy T*S EENTRO = 0.03026414
eigenvalues EBANDS = -2389.76781875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20271012 eV
energy without entropy = -383.23297426 energy(sigma->0) = -383.21279817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1428742E+01 (-0.2575749E+00)
number of electron 184.0000110 magnetization
augmentation part 6.1261666 magnetization
Broyden mixing:
rms(total) = 0.42499E+00 rms(broyden)= 0.42494E+00
rms(prec ) = 0.44351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.2757 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -20958.14826355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.68922464
PAW double counting = 17167.76210319 -17023.07220489
entropy T*S EENTRO = 0.01183001
eigenvalues EBANDS = -2317.65703062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.77396776 eV
energy without entropy = -381.78579777 energy(sigma->0) = -381.77791110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5631867E+00 (-0.5910653E-01)
number of electron 184.0000110 magnetization
augmentation part 6.0980769 magnetization
Broyden mixing:
rms(total) = 0.96242E-01 rms(broyden)= 0.96181E-01
rms(prec ) = 0.11735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
2.2737 1.0366 1.0366 1.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21041.06129752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.78005484
PAW double counting = 18835.21752733 -18690.80892744
entropy T*S EENTRO = 0.02362722
eigenvalues EBANDS = -2238.00213899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.21078111 eV
energy without entropy = -381.23440834 energy(sigma->0) = -381.21865685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7278093E-01 (-0.1497292E-01)
number of electron 184.0000110 magnetization
augmentation part 6.0850359 magnetization
Broyden mixing:
rms(total) = 0.74794E-01 rms(broyden)= 0.74732E-01
rms(prec ) = 0.90949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
2.2682 1.3100 1.0027 1.0027 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21064.65918488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35434342
PAW double counting = 18892.52415740 -18748.06819845
entropy T*S EENTRO = 0.04443119
eigenvalues EBANDS = -2214.97392232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13800018 eV
energy without entropy = -381.18243137 energy(sigma->0) = -381.15281057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2058737E-01 (-0.5046948E-02)
number of electron 184.0000109 magnetization
augmentation part 6.0828271 magnetization
Broyden mixing:
rms(total) = 0.63502E-01 rms(broyden)= 0.63422E-01
rms(prec ) = 0.81832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.0406 1.9478 1.1131 1.1131 0.7685 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21074.92502321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53026384
PAW double counting = 18897.98855525 -18753.49422641
entropy T*S EENTRO = 0.04393758
eigenvalues EBANDS = -2204.90129330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.11741281 eV
energy without entropy = -381.16135038 energy(sigma->0) = -381.13205866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1283479E-01 (-0.2307673E-01)
number of electron 184.0000110 magnetization
augmentation part 6.0874431 magnetization
Broyden mixing:
rms(total) = 0.70227E-01 rms(broyden)= 0.70053E-01
rms(prec ) = 0.82191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.2002 2.2002 1.1409 1.1409 0.8165 0.8165 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21091.26314528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.77677473
PAW double counting = 18886.71240768 -18742.16368185
entropy T*S EENTRO = 0.04066931
eigenvalues EBANDS = -2188.84797606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.10457802 eV
energy without entropy = -381.14524733 energy(sigma->0) = -381.11813446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1614339E-01 (-0.1475769E-02)
number of electron 184.0000110 magnetization
augmentation part 6.0866300 magnetization
Broyden mixing:
rms(total) = 0.59748E-01 rms(broyden)= 0.59721E-01
rms(prec ) = 0.70404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.4731 2.4731 1.0890 1.0890 1.0073 1.0073 0.4432 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21103.82573580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98890193
PAW double counting = 18891.17495400 -18746.59936337
entropy T*S EENTRO = 0.04462887
eigenvalues EBANDS = -2176.51219370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08843463 eV
energy without entropy = -381.13306350 energy(sigma->0) = -381.10331092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7616517E-02 (-0.2726336E-02)
number of electron 184.0000110 magnetization
augmentation part 6.0839524 magnetization
Broyden mixing:
rms(total) = 0.49131E-01 rms(broyden)= 0.49100E-01
rms(prec ) = 0.57240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
2.6318 2.6318 1.0958 1.0958 0.9899 0.9899 0.8618 0.4015 0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21117.40784871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19507442
PAW double counting = 18881.05297372 -18736.45794419
entropy T*S EENTRO = 0.04246308
eigenvalues EBANDS = -2163.14590989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08081812 eV
energy without entropy = -381.12328120 energy(sigma->0) = -381.09497248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7899802E-03 (-0.1515348E-02)
number of electron 184.0000109 magnetization
augmentation part 6.0799815 magnetization
Broyden mixing:
rms(total) = 0.23235E-01 rms(broyden)= 0.23065E-01
rms(prec ) = 0.29539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
2.7970 2.6432 1.0377 1.0377 1.1076 1.1076 0.8437 0.8437 0.4121 0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21124.80382999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27264078
PAW double counting = 18866.57548814 -18721.96979292
entropy T*S EENTRO = 0.04043456
eigenvalues EBANDS = -2155.83692212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08160810 eV
energy without entropy = -381.12204266 energy(sigma->0) = -381.09508628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5515258E-02 (-0.7667634E-03)
number of electron 184.0000110 magnetization
augmentation part 6.0808412 magnetization
Broyden mixing:
rms(total) = 0.19038E-01 rms(broyden)= 0.19002E-01
rms(prec ) = 0.25054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
3.0938 2.5699 1.3512 1.3512 1.0191 1.0191 0.9832 0.9832 0.6418 0.4351
0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21130.53930195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32485525
PAW double counting = 18858.90224547 -18714.29021799
entropy T*S EENTRO = 0.04103601
eigenvalues EBANDS = -2150.16611360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.08712336 eV
energy without entropy = -381.12815937 energy(sigma->0) = -381.10080203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1122642E-01 (-0.6479610E-03)
number of electron 184.0000109 magnetization
augmentation part 6.0785738 magnetization
Broyden mixing:
rms(total) = 0.23723E-01 rms(broyden)= 0.23641E-01
rms(prec ) = 0.28024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
3.9310 2.4521 1.3697 1.3697 1.2638 1.0971 1.0971 0.8876 0.8876 0.4895
0.4895 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21139.12987627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39369311
PAW double counting = 18847.49883904 -18702.88441917
entropy T*S EENTRO = 0.04006798
eigenvalues EBANDS = -2141.65702792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09834978 eV
energy without entropy = -381.13841776 energy(sigma->0) = -381.11170577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6287182E-02 (-0.6645650E-03)
number of electron 184.0000109 magnetization
augmentation part 6.0786371 magnetization
Broyden mixing:
rms(total) = 0.78584E-02 rms(broyden)= 0.78249E-02
rms(prec ) = 0.10150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
4.6723 2.4496 2.2435 1.1466 1.1466 1.1666 1.0119 1.0119 0.8889 0.8889
0.4890 0.4890 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21146.41354984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45107707
PAW double counting = 18839.46755121 -18694.84906904
entropy T*S EENTRO = 0.03973087
eigenvalues EBANDS = -2134.44075067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.10463696 eV
energy without entropy = -381.14436782 energy(sigma->0) = -381.11788058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8852149E-02 (-0.1928211E-03)
number of electron 184.0000109 magnetization
augmentation part 6.0781635 magnetization
Broyden mixing:
rms(total) = 0.12082E-01 rms(broyden)= 0.12078E-01
rms(prec ) = 0.13818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
5.5050 2.4184 2.4184 1.4476 1.4476 1.1150 1.1150 0.8723 0.8723 1.0333
0.8051 0.4887 0.4887 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21150.49357776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46180533
PAW double counting = 18836.48324447 -18691.86421575
entropy T*S EENTRO = 0.03937290
eigenvalues EBANDS = -2130.38049176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.11348911 eV
energy without entropy = -381.15286201 energy(sigma->0) = -381.12661341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6855402E-02 (-0.1650236E-03)
number of electron 184.0000109 magnetization
augmentation part 6.0787801 magnetization
Broyden mixing:
rms(total) = 0.44946E-02 rms(broyden)= 0.44368E-02
rms(prec ) = 0.53673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
6.3174 2.8000 2.4514 1.5288 1.5288 0.9519 0.9519 1.0985 1.0985 0.9874
0.8838 0.8838 0.4838 0.4838 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21152.77864952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46364596
PAW double counting = 18839.21388557 -18694.59301184
entropy T*S EENTRO = 0.03944045
eigenvalues EBANDS = -2128.10602858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12034451 eV
energy without entropy = -381.15978495 energy(sigma->0) = -381.13349132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4954746E-02 (-0.4012815E-04)
number of electron 184.0000109 magnetization
augmentation part 6.0790562 magnetization
Broyden mixing:
rms(total) = 0.49223E-02 rms(broyden)= 0.49135E-02
rms(prec ) = 0.57095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
6.7382 2.9222 2.4084 1.6396 1.6396 1.1369 1.1369 1.1219 0.9015 0.9015
0.9869 0.9869 0.7505 0.4851 0.4851 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21153.88259497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46047403
PAW double counting = 18842.36859483 -18697.74757729
entropy T*S EENTRO = 0.03937048
eigenvalues EBANDS = -2127.00393979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12529926 eV
energy without entropy = -381.16466973 energy(sigma->0) = -381.13842275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2439502E-02 (-0.1827545E-04)
number of electron 184.0000109 magnetization
augmentation part 6.0788960 magnetization
Broyden mixing:
rms(total) = 0.19186E-02 rms(broyden)= 0.19009E-02
rms(prec ) = 0.23282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
7.0180 3.2828 2.3288 1.4854 1.4854 1.4020 1.3549 1.3549 0.9154 0.9154
1.0214 1.0214 0.8296 0.8296 0.4856 0.4856 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.02327686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45379764
PAW double counting = 18843.47322239 -18698.85184451
entropy T*S EENTRO = 0.03923824
eigenvalues EBANDS = -2126.85924911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12773876 eV
energy without entropy = -381.16697699 energy(sigma->0) = -381.14081817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2758478E-02 (-0.1455746E-04)
number of electron 184.0000109 magnetization
augmentation part 6.0787894 magnetization
Broyden mixing:
rms(total) = 0.17443E-02 rms(broyden)= 0.17417E-02
rms(prec ) = 0.20328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
7.5441 3.8097 2.4071 2.4071 1.5748 1.5748 1.0697 1.0697 1.1251 1.1251
0.8968 0.8968 0.9987 0.8408 0.8408 0.4854 0.4854 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.25163953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44796742
PAW double counting = 18846.02743405 -18701.40595440
entropy T*S EENTRO = 0.03921912
eigenvalues EBANDS = -2126.62789735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13049723 eV
energy without entropy = -381.16971635 energy(sigma->0) = -381.14357027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1328971E-02 (-0.1017195E-04)
number of electron 184.0000109 magnetization
augmentation part 6.0787975 magnetization
Broyden mixing:
rms(total) = 0.14621E-02 rms(broyden)= 0.14552E-02
rms(prec ) = 0.16904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
7.6505 4.1831 2.4528 2.4528 1.4265 1.4265 1.3334 1.3334 1.1289 1.1289
0.9188 0.9188 0.9226 0.9226 0.9213 0.8221 0.4853 0.4853 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.42779108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44607623
PAW double counting = 18846.49995843 -18701.87840573
entropy T*S EENTRO = 0.03927094
eigenvalues EBANDS = -2126.45130845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13182621 eV
energy without entropy = -381.17109715 energy(sigma->0) = -381.14491652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6610548E-03 (-0.6134950E-05)
number of electron 184.0000109 magnetization
augmentation part 6.0786382 magnetization
Broyden mixing:
rms(total) = 0.15193E-02 rms(broyden)= 0.15133E-02
rms(prec ) = 0.17340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
8.0872 4.6897 2.4971 2.4971 1.5575 1.5575 1.3114 1.3114 1.1646 1.1646
0.9112 0.9112 0.9262 0.9262 1.0442 0.9417 0.7887 0.4853 0.4853 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.46286303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44527660
PAW double counting = 18845.83858309 -18701.21734538
entropy T*S EENTRO = 0.03926726
eigenvalues EBANDS = -2126.41577925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13248726 eV
energy without entropy = -381.17175452 energy(sigma->0) = -381.14557635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3056349E-03 (-0.2225868E-05)
number of electron 184.0000109 magnetization
augmentation part 6.0786624 magnetization
Broyden mixing:
rms(total) = 0.32481E-03 rms(broyden)= 0.32124E-03
rms(prec ) = 0.40574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
8.2092 4.9808 2.5905 2.5905 1.6252 1.6252 1.4551 1.4551 1.1840 1.1840
0.9173 0.9173 1.1522 0.8994 0.8994 0.9438 0.9438 0.7812 0.4853 0.4853
0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.53582216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44555927
PAW double counting = 18845.91286666 -18701.29164757
entropy T*S EENTRO = 0.03929191
eigenvalues EBANDS = -2126.34341444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13279290 eV
energy without entropy = -381.17208480 energy(sigma->0) = -381.14589020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2172058E-03 (-0.9757388E-06)
number of electron 184.0000109 magnetization
augmentation part 6.0787141 magnetization
Broyden mixing:
rms(total) = 0.30712E-03 rms(broyden)= 0.30516E-03
rms(prec ) = 0.36176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7395
8.4688 5.5418 2.9541 2.5455 1.5606 1.5606 1.6312 1.6312 1.1981 1.1981
1.2277 0.9111 0.9111 0.9910 0.9910 0.9396 0.9396 0.4853 0.4853 0.4298
0.8737 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.55616692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44530190
PAW double counting = 18845.30238524 -18700.68108814
entropy T*S EENTRO = 0.03928889
eigenvalues EBANDS = -2126.32310451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13301010 eV
energy without entropy = -381.17229899 energy(sigma->0) = -381.14610640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9840469E-04 (-0.3281364E-06)
number of electron 184.0000109 magnetization
augmentation part 6.0787067 magnetization
Broyden mixing:
rms(total) = 0.11314E-03 rms(broyden)= 0.11279E-03
rms(prec ) = 0.15012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
8.5824 5.7067 3.2693 2.4806 1.8225 1.8225 1.5598 1.5598 1.2201 1.2201
1.2049 1.2049 0.9188 0.9188 0.9717 0.9717 0.8900 0.8900 0.9247 0.4853
0.4853 0.4298 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.56328033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44513923
PAW double counting = 18845.15100762 -18700.52971712
entropy T*S EENTRO = 0.03927915
eigenvalues EBANDS = -2126.31591051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13310851 eV
energy without entropy = -381.17238765 energy(sigma->0) = -381.14620155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5379818E-04 (-0.1874791E-06)
number of electron 184.0000109 magnetization
augmentation part 6.0786965 magnetization
Broyden mixing:
rms(total) = 0.12725E-03 rms(broyden)= 0.12707E-03
rms(prec ) = 0.14990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
8.6841 6.1458 3.6431 2.4714 2.4714 1.5651 1.5651 1.4464 1.4464 1.2436
1.2436 0.4298 0.4853 0.4853 0.9142 0.9142 1.1487 1.0153 1.0153 0.9168
0.9168 0.9535 0.8921 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.58053933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44539388
PAW double counting = 18845.14564551 -18700.52437964
entropy T*S EENTRO = 0.03927796
eigenvalues EBANDS = -2126.29893412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13316230 eV
energy without entropy = -381.17244026 energy(sigma->0) = -381.14625496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2616564E-04 (-0.1018459E-06)
number of electron 184.0000109 magnetization
augmentation part 6.0786943 magnetization
Broyden mixing:
rms(total) = 0.59988E-04 rms(broyden)= 0.59837E-04
rms(prec ) = 0.73553E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
8.7158 6.3422 3.9968 2.5033 2.5033 1.6987 1.6987 1.4936 1.4936 1.2566
1.2566 0.9158 0.9158 1.1145 1.1145 1.1817 0.9382 0.9382 0.9285 0.9285
0.9193 0.7848 0.4853 0.4853 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.58808688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44542305
PAW double counting = 18845.15746378 -18700.53623891
entropy T*S EENTRO = 0.03928167
eigenvalues EBANDS = -2126.29140463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13318847 eV
energy without entropy = -381.17247014 energy(sigma->0) = -381.14628236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1697457E-04 (-0.6452055E-07)
number of electron 184.0000109 magnetization
augmentation part 6.0786935 magnetization
Broyden mixing:
rms(total) = 0.30751E-04 rms(broyden)= 0.30677E-04
rms(prec ) = 0.39674E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
8.8358 6.9449 4.6261 2.9356 2.4606 2.2006 1.5773 1.5773 1.4321 1.4321
1.1762 1.1762 0.9148 0.9148 0.4298 0.4853 0.4853 1.1452 1.1452 0.9477
0.9477 0.9909 0.9909 0.8993 0.8993 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.59336058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44544137
PAW double counting = 18845.24990932 -18700.62867276
entropy T*S EENTRO = 0.03928345
eigenvalues EBANDS = -2126.28617970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13320544 eV
energy without entropy = -381.17248889 energy(sigma->0) = -381.14629993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8196837E-05 (-0.3915950E-07)
number of electron 184.0000109 magnetization
augmentation part 6.0786935 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14793.39866785
-Hartree energ DENC = -21154.59494951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44538089
PAW double counting = 18845.28195442 -18700.66070754
entropy T*S EENTRO = 0.03928255
eigenvalues EBANDS = -2126.28454791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13321364 eV
energy without entropy = -381.17249619 energy(sigma->0) = -381.14630783
--------------------------------------------------------------------------------------------------------
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 -57.4459 2 -57.3068 3 -57.9075 4 -57.6630 5 -57.6175
6 -58.0905 7 -92.8954 8 -93.4023 9 -92.8211 10 -92.9365
11 -92.7628 12 -93.1961 13 -93.6544 14 -93.2582 15 -92.7863
16 -93.0556 17 -79.2227 18 -79.4548 19 -80.3635 20 -80.1621
21 -79.5591 22 -79.9732 23 -80.5133 24 -80.2784 25 -71.8971
26 -72.2767 27 -72.1588 28 -72.0744 29 -72.6857 30 -72.2727
31 -41.5984 32 -41.4932 33 -43.2660 34 -41.1153 35 -41.0761
36 -41.1778 37 -41.7131 38 -41.7457 39 -41.6719 40 -44.6563
41 -44.5809 42 -39.4830 43 -39.7552 44 -39.6679 45 -40.0471
46 -39.5883 47 -39.8719 48 -42.9824 49 -42.9748 50 -41.2698
51 -42.4126 52 -41.8810 53 -41.8385 54 -43.4846 55 -41.5072
56 -41.1460 57 -41.0982 58 -41.8369 59 -41.8563 60 -41.7752
61 -44.8369 62 -44.8110 63 -39.8560 64 -40.0241 65 -39.8354
66 -39.7402 67 -39.9364 68 -39.9284 69 -43.4012 70 -43.3564
71 -42.9990 72 -43.0219
E-fermi : -5.2139 XC(G=0): -1.0285 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0810 2.00000
2 -24.9311 2.00000
3 -24.5434 2.00000
4 -24.3653 2.00000
5 -24.2514 2.00000
6 -23.8725 2.00000
7 -23.6588 2.00000
8 -23.3424 2.00000
9 -20.9019 2.00000
10 -20.4935 2.00000
11 -20.4200 2.00000
12 -20.0512 2.00000
13 -19.6579 2.00000
14 -19.0581 2.00000
15 -17.4499 2.00000
16 -17.1490 2.00000
17 -16.9164 2.00000
18 -16.6106 2.00000
19 -16.3198 2.00000
20 -16.1764 2.00000
21 -13.7881 2.00000
22 -13.5024 2.00000
23 -13.4826 2.00000
24 -13.1160 2.00000
25 -12.9562 2.00000
26 -12.6981 2.00000
27 -12.5577 2.00000
28 -12.4320 2.00000
29 -12.2805 2.00000
30 -11.9752 2.00000
31 -11.8103 2.00000
32 -11.7404 2.00000
33 -11.4144 2.00000
34 -11.3997 2.00000
35 -11.3523 2.00000
36 -10.6795 2.00000
37 -10.5761 2.00000
38 -10.4412 2.00000
39 -10.1300 2.00000
40 -10.0699 2.00000
41 -10.0192 2.00000
42 -9.9120 2.00000
43 -9.8701 2.00000
44 -9.8548 2.00000
45 -9.7203 2.00000
46 -9.6686 2.00000
47 -9.5985 2.00000
48 -9.5639 2.00000
49 -9.4831 2.00000
50 -9.3421 2.00000
51 -9.2927 2.00000
52 -9.0914 2.00000
53 -9.0448 2.00000
54 -8.9943 2.00000
55 -8.9316 2.00000
56 -8.8640 2.00000
57 -8.8330 2.00000
58 -8.7490 2.00000
59 -8.5913 2.00000
60 -8.4719 2.00000
61 -8.4143 2.00000
62 -8.2704 2.00000
63 -8.2111 2.00000
64 -8.1360 2.00000
65 -7.9724 2.00000
66 -7.9085 2.00000
67 -7.8884 2.00000
68 -7.7680 2.00000
69 -7.7149 2.00000
70 -7.7006 2.00000
71 -7.5386 2.00000
72 -7.4937 2.00000
73 -7.3403 2.00000
74 -7.2874 2.00000
75 -7.2498 2.00000
76 -7.0932 2.00000
77 -7.0759 2.00000
78 -6.9081 2.00000
79 -6.8823 2.00000
80 -6.8201 2.00000
81 -6.8019 2.00000
82 -6.6256 2.00000
83 -6.5623 2.00000
84 -6.3920 2.00000
85 -6.2607 2.00000
86 -5.9172 2.00001
87 -5.8189 2.00016
88 -5.7460 2.00110
89 -5.6419 2.00992
90 -5.4041 2.03856
91 -5.3830 2.00153
92 -5.3628 1.94872
93 -0.8637 -0.00000
94 -0.7181 -0.00000
95 -0.5089 -0.00000
96 -0.3828 -0.00000
97 -0.2687 -0.00000
98 -0.2011 -0.00000
99 -0.1020 -0.00000
100 0.0037 -0.00000
101 0.0999 -0.00000
102 0.1733 0.00000
103 0.2003 0.00000
104 0.3088 0.00000
105 0.3593 0.00000
106 0.3714 0.00000
107 0.4347 0.00000
108 0.4721 0.00000
109 0.4913 0.00000
110 0.5650 0.00000
111 0.5735 0.00000
112 0.6523 0.00000
113 0.6886 0.00000
114 0.6960 0.00000
115 0.7457 0.00000
116 0.7563 0.00000
117 0.7910 0.00000
118 0.8169 0.00000
119 0.8381 0.00000
120 0.8794 0.00000
121 0.9032 0.00000
122 0.9072 0.00000
123 0.9739 0.00000
124 0.9900 0.00000
125 1.0272 0.00000
126 1.0453 0.00000
127 1.0762 0.00000
128 1.0852 0.00000
129 1.1524 0.00000
--------------------------------------------------------------------------------------------------------
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
10.172 13.526 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.526 17.984 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.309 0.002 -0.003 8.431 -0.003 0.005
0.003 0.004 0.002 -4.306 0.001 -0.003 8.427 -0.002
-0.001 -0.001 -0.003 0.001 -4.302 0.005 -0.002 8.419
-0.004 -0.005 8.431 -0.003 0.005 -18.633 0.005 -0.010
-0.010 -0.014 -0.003 8.427 -0.002 0.005 -18.624 0.003
0.003 0.004 0.005 -0.002 8.419 -0.010 0.003 -18.610
total augmentation occupancy for first ion, spin component: 1
7.287 -3.093 0.095 0.198 -0.030 0.014 0.031 -0.005
-3.093 1.340 -0.072 -0.157 0.031 -0.008 -0.017 0.003
0.095 -0.072 1.591 -0.002 -0.007 0.138 -0.003 0.006
0.198 -0.157 -0.002 1.589 0.004 -0.003 0.131 -0.002
-0.030 0.031 -0.007 0.004 1.610 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.002 0.125 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 4679.88016 4354.53569 5758.97025 592.74592 -499.10695 1187.95569
Hartree 6675.21989 6474.82109 8004.55057 547.14967 -432.73401 1167.45356
E(xc) -722.72533 -723.21234 -723.20167 0.04265 -0.40377 -0.19717
Local -13340.81313-12822.03782-15737.57124 -1142.88198 912.69868 -2357.43835
n-local -61.71921 -58.87658 -58.35022 -1.84806 2.24005 -1.61575
augment 10.50429 10.06707 9.64017 -0.13389 1.25595 -0.07504
Kinetic 2740.74151 2737.77006 2718.38503 9.83817 17.31463 6.42829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1490672 -14.1700970 -14.8143704 4.9124775 1.2645829 2.5112283
in kB -1.0946551 -2.5225565 -2.6372498 0.8745178 0.2251207 0.4470481
external PRESSURE = -2.0848205 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.315E+02 -.107E+03 -.102E+03 0.302E+02 0.103E+03 -.110E+01 0.127E+01 0.329E+01 0.525E-04 -.785E-05 -.258E-05
0.613E+02 0.185E+03 0.258E+02 -.609E+02 -.182E+03 -.254E+02 -.433E+00 -.317E+01 -.344E+00 0.594E-04 0.696E-04 0.799E-05
0.157E+03 0.113E+03 0.264E+02 -.155E+03 -.110E+03 -.262E+02 -.175E+01 -.254E+01 -.230E+00 0.349E-04 0.370E-04 0.194E-04
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0.764E+02 -.697E+02 -.130E+03 -.735E+02 0.718E+02 0.130E+03 -.466E+01 -.322E+01 -.117E+01 -.556E-04 0.468E-04 -.565E-04
0.539E+02 -.149E+03 -.590E+02 -.519E+02 0.148E+03 0.577E+02 -.195E+01 0.168E+01 0.120E+01 -.150E-04 -.110E-03 0.228E-04
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0.913E+02 -.638E+02 -.109E+03 -.983E+02 0.618E+02 0.127E+03 0.661E+01 0.196E+01 -.173E+02 0.124E-03 0.950E-04 -.103E-03
0.696E+02 -.119E+03 0.242E+03 -.352E+02 0.112E+03 -.240E+03 -.345E+02 0.705E+01 -.217E+01 0.761E-04 -.862E-04 0.514E-04
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0.408E+01 0.681E+02 0.276E+02 -.861E+00 -.721E+02 -.293E+02 -.323E+01 0.398E+01 0.172E+01 0.139E-04 0.370E-05 -.105E-05
0.662E+02 -.585E+02 0.935E+02 -.707E+02 0.623E+02 -.990E+02 0.464E+01 -.379E+01 0.564E+01 0.118E-04 -.124E-04 0.923E-06
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0.272E+02 0.605E+02 -.281E+01 -.291E+02 -.626E+02 0.169E+01 0.191E+01 0.202E+01 0.129E+01 -.221E-05 0.579E-05 -.129E-04
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0.865E+02 -.201E+02 -.255E+02 -.934E+02 0.225E+02 0.242E+02 0.676E+01 -.237E+01 0.130E+01 0.515E-04 -.501E-05 0.273E-05
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0.374E+01 -.601E+02 -.564E+02 -.401E+01 0.627E+02 0.617E+02 0.671E+00 -.263E+01 -.584E+01 0.871E-05 -.504E-04 -.173E-03
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-.386E+02 -.559E+02 0.826E+02 0.416E+02 0.615E+02 -.860E+02 -.334E+01 -.597E+01 0.366E+01 -.195E-04 -.162E-04 0.373E-07
0.133E+02 -.107E+02 -.838E+02 -.134E+02 0.105E+02 0.888E+02 0.508E+00 0.435E+00 -.530E+01 -.121E-04 0.151E-04 -.635E-05
0.325E+02 0.322E+02 -.691E+01 -.344E+02 -.348E+02 0.633E+01 0.867E+00 0.405E+01 0.141E+01 -.223E-04 0.164E-04 -.228E-04
0.496E+02 -.528E+02 -.294E+01 -.519E+02 0.549E+02 0.176E+01 0.289E+01 -.331E+01 0.184E+01 -.220E-04 -.244E-05 -.189E-04
0.114E+02 -.819E+02 0.144E+02 -.115E+02 0.867E+02 -.165E+02 0.202E+00 -.490E+01 0.210E+01 -.626E-05 -.497E-04 0.154E-04
0.413E+01 -.364E+02 -.729E+02 -.387E+01 0.370E+02 0.781E+02 -.222E+00 -.582E+00 -.529E+01 -.649E-05 -.216E-04 0.744E-06
0.624E+02 -.154E+02 0.349E+00 -.672E+02 0.131E+02 -.142E+01 0.480E+01 0.225E+01 0.105E+01 0.664E-05 -.195E-04 0.372E-05
-.314E+02 -.895E+02 0.878E+02 0.331E+02 0.959E+02 -.929E+02 -.164E+01 -.637E+01 0.509E+01 -.115E-04 -.537E-04 0.209E-05
-.371E+02 -.899E+02 -.736E+02 0.374E+02 0.961E+02 0.799E+02 -.291E+00 -.599E+01 -.603E+01 -.129E-04 -.317E-04 0.739E-05
-.464E+02 0.147E+02 0.523E+02 0.470E+02 -.149E+02 -.550E+02 -.629E+00 0.104E+00 0.292E+01 0.122E-04 0.367E-04 -.607E-05
-.726E+02 0.267E+02 -.189E+02 0.752E+02 -.277E+02 0.208E+02 -.251E+01 0.798E+00 -.172E+01 0.136E-04 0.106E-04 0.434E-05
0.360E+02 0.452E+02 0.471E+00 -.387E+02 -.466E+02 0.526E+00 0.264E+01 0.134E+01 -.960E+00 -.521E-04 0.220E-04 0.189E-04
0.550E+01 0.144E+01 0.531E+02 -.604E+01 0.291E+00 -.556E+02 0.543E+00 -.177E+01 0.247E+01 -.293E-04 0.584E-04 -.434E-05
0.344E+02 -.248E+01 -.290E+02 -.366E+02 0.441E+01 0.292E+02 0.234E+01 -.198E+01 -.257E+00 -.146E-04 0.211E-04 -.161E-04
0.168E+02 0.581E+02 -.248E+02 -.178E+02 -.606E+02 0.252E+02 0.108E+01 0.280E+01 -.313E+00 -.715E-05 0.251E-05 -.538E-06
-.277E+02 -.567E+02 -.583E+02 0.289E+02 0.637E+02 0.603E+02 -.116E+01 -.691E+01 -.195E+01 0.207E-05 0.133E-05 -.874E-05
-.762E+02 0.575E+02 -.476E+02 0.817E+02 -.615E+02 0.493E+02 -.560E+01 0.408E+01 -.175E+01 0.961E-06 0.123E-04 -.959E-05
-.710E+02 0.110E+02 0.648E+02 0.762E+02 -.935E+01 -.696E+02 -.517E+01 -.164E+01 0.475E+01 0.912E-04 0.530E-04 -.679E-04
-.353E+02 0.838E+02 -.324E+02 0.373E+02 -.894E+02 0.367E+02 -.192E+01 0.544E+01 -.430E+01 0.307E-04 -.642E-04 0.834E-04
-----------------------------------------------------------------------------------------------
0.296E+02 -.463E+02 -.360E+02 -.284E-12 -.313E-12 -.128E-12 -.296E+02 0.463E+02 0.360E+02 0.102E-03 0.193E-02 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.52000 10.53103 4.93488 -0.024681 -0.039911 -0.006784
8.08535 7.92083 4.22525 -0.034576 -0.029907 0.009207
4.17279 9.10165 3.45862 -0.002756 0.000788 -0.018158
19.47675 12.83651 7.24231 0.492391 0.254132 0.264970
16.84756 11.72028 7.70521 -1.759578 -1.163303 -1.433633
17.78835 15.52676 7.23297 0.030648 -0.074506 -0.024176
8.12991 9.78511 4.31395 0.159092 0.031047 0.044029
5.12146 10.69301 3.72453 0.078241 -0.056745 0.113623
10.86131 10.79067 5.45092 -0.674917 -0.228366 -0.210446
13.33103 9.39343 5.21700 0.542350 1.614580 0.829374
11.29052 8.41421 7.35306 -0.259292 -0.105748 -0.292158
18.33298 11.56851 6.64900 -0.628507 -0.050522 -0.809645
19.24510 14.54053 6.55439 0.101166 0.138665 -0.034654
19.03098 8.44326 6.48761 -0.013720 -0.128294 -0.627977
17.07048 6.43310 5.42927 -0.151250 -0.437633 -0.739374
16.91108 7.34939 8.37117 -0.684806 -0.521742 -1.413703
8.50139 10.39782 2.82427 -0.092488 0.092471 -0.090944
9.31280 10.23349 5.37691 -0.381013 -0.002880 0.074184
5.85910 11.24338 2.32737 -0.127725 0.053997 -0.164904
4.05713 11.89216 4.15695 -0.322248 0.140106 0.097877
17.90768 11.71949 5.01839 0.454928 0.220374 0.666705
18.79895 10.01447 6.88313 0.315055 -0.007521 0.139705
19.13698 14.29119 4.89956 -0.005737 0.048806 0.104469
20.64559 15.40197 6.79510 0.080859 0.012273 -0.256165
11.82785 9.47191 6.06657 -0.107886 -0.325769 -0.129601
10.41900 9.17888 8.63242 0.221336 -0.043631 -0.033600
13.45727 11.23095 4.91546 5.413207 -1.567632 0.455199
17.64687 7.40713 6.72759 0.217152 0.656176 1.324139
17.97815 7.72156 9.61476 0.879321 0.154894 0.812051
18.09919 5.16198 4.83290 -0.222968 0.258373 0.143088
6.17626 9.96000 5.81359 -0.010614 0.012438 0.033332
6.76786 11.54724 5.29110 -0.030940 -0.019590 -0.005077
7.75579 10.85424 2.37653 0.081639 -0.081376 0.068832
7.92520 7.45122 5.20540 -0.015609 0.011797 0.069376
9.03313 7.53146 3.82501 0.015420 0.028709 -0.028450
7.27993 7.58881 3.55341 -0.010407 -0.036149 -0.033996
3.37599 9.23624 2.71077 0.002951 -0.032088 -0.006172
3.70422 8.75943 4.39598 0.009845 0.008181 -0.024788
4.83599 8.29671 3.10924 -0.011062 -0.013224 -0.018071
5.29001 11.68439 1.67316 0.080594 -0.044074 0.061068
3.20020 11.64382 4.54402 0.183267 0.020519 -0.085156
11.35167 11.17569 4.11516 -0.433443 0.008763 -0.154887
10.85912 11.95054 6.38479 0.045903 0.042708 0.084903
14.27608 8.60840 6.15823 -0.251044 0.482612 -0.512369
13.53564 8.87651 3.85233 -0.284581 -0.365255 -0.290781
10.35496 7.42205 6.74136 0.003004 -0.066068 0.176591
12.50211 7.74736 7.90936 -0.002897 0.031854 0.032637
9.48242 9.52052 8.44498 -0.167597 0.027098 -0.029893
10.89900 9.80758 9.27182 0.033549 0.009897 0.038860
14.68121 11.24973 4.75151 -3.996882 0.495492 0.455667
13.36192 11.63760 5.87881 0.398710 -0.060767 -0.539033
19.21463 12.82329 8.32030 0.480598 0.144543 -0.140343
20.50683 12.50687 7.08124 0.401468 0.239209 0.131733
18.34741 12.48808 4.57438 -0.304882 -0.292344 0.324760
16.76725 11.63889 8.80416 0.381887 0.192799 -0.367500
16.60935 10.64597 7.28631 -1.075620 1.527424 0.841862
16.14328 12.51325 7.26764 0.530935 -1.177092 0.656476
17.76160 16.53862 6.79254 0.052846 -0.078009 0.012149
17.85150 15.64339 8.32889 0.039701 -0.021207 -0.073556
16.81609 15.05725 7.01535 0.075188 -0.049935 -0.022808
19.32861 15.04976 4.32633 -0.003401 0.025062 -0.034859
20.65043 16.07495 7.48321 0.012197 0.262252 0.216084
19.35142 8.35755 5.01353 0.011760 -0.061090 0.250111
20.20372 8.04914 7.30053 0.102322 -0.201608 0.098556
15.81536 5.79641 5.91528 -0.029039 -0.026560 0.037229
16.82000 7.29224 4.23316 0.004068 -0.031332 0.030739
15.78765 8.33334 8.49489 0.124926 -0.056868 -0.065771
16.39233 5.94399 8.52520 0.103862 0.220787 0.021311
18.14678 8.68703 9.87830 -0.021426 0.074599 0.062752
18.78264 7.14251 9.85477 -0.124602 0.041036 -0.053252
18.83889 5.39619 4.17681 0.058645 -0.008976 -0.030937
18.38226 4.40314 5.44624 0.047161 -0.076740 0.019971
-----------------------------------------------------------------------------------
total drift: 0.007129 -0.023656 -0.024189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.1332136409 eV
energy without entropy= -381.1724961933 energy(sigma->0) = -381.14630783
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.193
4 0.676 1.519 0.014 2.209
5 0.668 1.471 0.015 2.154
6 0.670 1.497 0.017 2.185
7 0.667 0.963 0.335 1.965
8 0.673 0.964 0.323 1.960
9 0.683 0.971 0.272 1.926
10 0.684 0.947 0.207 1.838
11 0.679 0.982 0.235 1.896
12 0.668 0.980 0.353 2.001
13 0.671 0.958 0.318 1.947
14 0.673 0.963 0.275 1.911
15 0.679 0.988 0.242 1.909
16 0.680 0.979 0.236 1.896
17 1.243 2.949 0.010 4.203
18 1.236 2.974 0.005 4.215
19 1.242 2.951 0.010 4.204
20 1.244 2.946 0.010 4.201
21 1.245 2.926 0.010 4.180
22 1.233 2.988 0.004 4.225
23 1.243 2.950 0.010 4.203
24 1.245 2.951 0.011 4.206
25 0.975 2.204 0.006 3.185
26 0.965 2.233 0.014 3.212
27 1.017 2.026 0.013 3.056
28 0.975 2.188 0.006 3.169
29 0.962 2.255 0.014 3.232
30 0.965 2.228 0.014 3.207
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.145 0.001 0.000 0.146
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.123 0.002 0.000 0.125
51 0.157 0.004 0.000 0.160
52 0.158 0.002 0.000 0.160
53 0.160 0.002 0.000 0.163
54 0.146 0.006 0.000 0.152
55 0.159 0.002 0.000 0.161
56 0.149 0.002 0.000 0.151
57 0.152 0.002 0.000 0.154
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.150 0.001 0.000 0.151
64 0.154 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.56 3.03 91.70
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 676.190
User time (sec): 600.999
System time (sec): 75.191
Elapsed time (sec): 677.060
Maximum memory used (kb): 1303696.
Average memory used (kb): N/A
Minor page faults: 382512
Major page faults: 0
Voluntary context switches: 12124