iterations/neb0_image04_iter53_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 09:11:18
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 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.270- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.556 0.581 0.501- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.600 0.775 0.493- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.351- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.370 0.423 0.478- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.612 0.575 0.448- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.647 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.66
22 0.631 0.500 0.471- 12 1.64 14 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.767 0.464- 62 0.97 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 50 1.02 51 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.49
45 0.446 0.455 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.312- 27 1.02
51 0.467 0.579 0.412- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.482- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.573 0.574- 5 1.10
56 0.536 0.541 0.470- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.375- 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)
0.210753490 0.527731530 0.318454470
0.262536710 0.397170360 0.270451310
0.132439300 0.456483750 0.220230410
0.651009170 0.638894190 0.493707870
0.555776550 0.580655220 0.501395480
0.599623170 0.775461740 0.493181650
0.264518980 0.490343350 0.276820610
0.164064220 0.536097240 0.237769210
0.355794630 0.540194830 0.353218310
0.443809530 0.474614550 0.350530850
0.370288810 0.422639500 0.477589980
0.611550480 0.574941800 0.448077170
0.647495870 0.725243320 0.448527970
0.640668490 0.421701200 0.442807250
0.575485530 0.320643640 0.371810860
0.570363060 0.365959600 0.567089610
0.276785010 0.521920250 0.177974540
0.304324490 0.511539550 0.347591090
0.188349660 0.562259560 0.143465930
0.128706980 0.596852320 0.265860870
0.606156650 0.583343550 0.338732260
0.631076880 0.499994430 0.470606970
0.643735340 0.713818610 0.338072970
0.694800650 0.767385720 0.464141890
0.390142460 0.476771660 0.394503850
0.341036810 0.460304500 0.563160780
0.462828330 0.556246830 0.351812840
0.595002030 0.369903160 0.460498350
0.605537750 0.384901980 0.653938960
0.610302590 0.257796950 0.334122830
0.199133660 0.499275190 0.376988400
0.218791180 0.578542120 0.342398130
0.251639440 0.543745760 0.147981410
0.257252380 0.373911930 0.336062440
0.294227570 0.377976630 0.243686350
0.235787820 0.380403790 0.225505600
0.105961000 0.462975000 0.170157790
0.116802970 0.439064850 0.282461130
0.154629620 0.416378750 0.196700350
0.169707570 0.585417980 0.100464640
0.100255460 0.584073670 0.291418880
0.372315860 0.560204040 0.263743400
0.354832570 0.598839430 0.414637350
0.469161360 0.424692950 0.404663790
0.446299620 0.454775360 0.254741200
0.338903090 0.373285990 0.437372110
0.409969650 0.388472710 0.516518720
0.309486000 0.476816160 0.551799660
0.356898580 0.491138850 0.606899440
0.489194870 0.568133130 0.312233590
0.466761780 0.578516640 0.412296740
0.646166660 0.639986500 0.566656130
0.685243360 0.620966730 0.481541190
0.619463240 0.624284670 0.314810530
0.555657410 0.572909190 0.573731130
0.536023890 0.540781900 0.470445260
0.539695300 0.629114440 0.486749950
0.598835880 0.825917350 0.463945600
0.601748390 0.781050910 0.566170540
0.567415290 0.751509940 0.478399840
0.651026550 0.751418050 0.299917730
0.695137040 0.801760150 0.509508410
0.651986080 0.416805220 0.345912830
0.679791170 0.401150440 0.497676490
0.533678570 0.288661270 0.404574390
0.567228380 0.363408520 0.292105080
0.532960590 0.414907920 0.573995360
0.553495390 0.296308320 0.578513510
0.612070660 0.433762570 0.668502500
0.632723840 0.356008660 0.667307600
0.634788030 0.268604020 0.289671570
0.619566440 0.219530320 0.374794280
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)
0.21075349 0.52773153 0.31845447
0.26253671 0.39717036 0.27045131
0.13243930 0.45648375 0.22023041
0.65100917 0.63889419 0.49370787
0.55577655 0.58065522 0.50139548
0.59962317 0.77546174 0.49318165
0.26451898 0.49034335 0.27682061
0.16406422 0.53609724 0.23776921
0.35579463 0.54019483 0.35321831
0.44380953 0.47461455 0.35053085
0.37028881 0.42263950 0.47758998
0.61155048 0.57494180 0.44807717
0.64749587 0.72524332 0.44852797
0.64066849 0.42170120 0.44280725
0.57548553 0.32064364 0.37181086
0.57036306 0.36595960 0.56708961
0.27678501 0.52192025 0.17797454
0.30432449 0.51153955 0.34759109
0.18834966 0.56225956 0.14346593
0.12870698 0.59685232 0.26586087
0.60615665 0.58334355 0.33873226
0.63107688 0.49999443 0.47060697
0.64373534 0.71381861 0.33807297
0.69480065 0.76738572 0.46414189
0.39014246 0.47677166 0.39450385
0.34103681 0.46030450 0.56316078
0.46282833 0.55624683 0.35181284
0.59500203 0.36990316 0.46049835
0.60553775 0.38490198 0.65393896
0.61030259 0.25779695 0.33412283
0.19913366 0.49927519 0.37698840
0.21879118 0.57854212 0.34239813
0.25163944 0.54374576 0.14798141
0.25725238 0.37391193 0.33606244
0.29422757 0.37797663 0.24368635
0.23578782 0.38040379 0.22550560
0.10596100 0.46297500 0.17015779
0.11680297 0.43906485 0.28246113
0.15462962 0.41637875 0.19670035
0.16970757 0.58541798 0.10046464
0.10025546 0.58407367 0.29141888
0.37231586 0.56020404 0.26374340
0.35483257 0.59883943 0.41463735
0.46916136 0.42469295 0.40466379
0.44629962 0.45477536 0.25474120
0.33890309 0.37328599 0.43737211
0.40996965 0.38847271 0.51651872
0.30948600 0.47681616 0.55179966
0.35689858 0.49113885 0.60689944
0.48919487 0.56813313 0.31223359
0.46676178 0.57851664 0.41229674
0.64616666 0.63998650 0.56665613
0.68524336 0.62096673 0.48154119
0.61946324 0.62428467 0.31481053
0.55565741 0.57290919 0.57373113
0.53602389 0.54078190 0.47044526
0.53969530 0.62911444 0.48674995
0.59883588 0.82591735 0.46394560
0.60174839 0.78105091 0.56617054
0.56741529 0.75150994 0.47839984
0.65102655 0.75141805 0.29991773
0.69513704 0.80176015 0.50950841
0.65198608 0.41680522 0.34591283
0.67979117 0.40115044 0.49767649
0.53367857 0.28866127 0.40457439
0.56722838 0.36340852 0.29210508
0.53296059 0.41490792 0.57399536
0.55349539 0.29630832 0.57851351
0.61207066 0.43376257 0.66850250
0.63272384 0.35600866 0.66730760
0.63478803 0.26860402 0.28967157
0.61956644 0.21953032 0.37479428
position of ions in cartesian coordinates (Angst):
6.32260470 10.55463060 4.77681705
7.87610130 7.94340720 4.05676965
3.97317900 9.12967500 3.30345615
19.53027510 12.77788380 7.40561805
16.67329650 11.61310440 7.52093220
17.98869510 15.50923480 7.39772475
7.93556940 9.80686700 4.15230915
4.92192660 10.72194480 3.56653815
10.67383890 10.80389660 5.29827465
13.31428590 9.49229100 5.25796275
11.10866430 8.45279000 7.16384970
18.34651440 11.49883600 6.72115755
19.42487610 14.50486640 6.72791955
19.22005470 8.43402400 6.64210875
17.26456590 6.41287280 5.57716290
17.11089180 7.31919200 8.50634415
8.30355030 10.43840500 2.66961810
9.12973470 10.23079100 5.21386635
5.65048980 11.24519120 2.15198895
3.86120940 11.93704640 3.98791305
18.18469950 11.66687100 5.08098390
18.93230640 9.99988860 7.05910455
19.31206020 14.27637220 5.07109455
20.84401950 15.34771440 6.96212835
11.70427380 9.53543320 5.91755775
10.23110430 9.20609000 8.44741170
13.88484990 11.12493660 5.27719260
17.85006090 7.39806320 6.90747525
18.16613250 7.69803960 9.80908440
18.30907770 5.15593900 5.01184245
5.97400980 9.98550380 5.65482600
6.56373540 11.57084240 5.13597195
7.54918320 10.87491520 2.21972115
7.71757140 7.47823860 5.04093660
8.82682710 7.55953260 3.65529525
7.07363460 7.60807580 3.38258400
3.17883000 9.25950000 2.55236685
3.50408910 8.78129700 4.23691695
4.63888860 8.32757500 2.95050525
5.09122710 11.70835960 1.50696960
3.00766380 11.68147340 4.37128320
11.16947580 11.20408080 3.95615100
10.64497710 11.97678860 6.21956025
14.07484080 8.49385900 6.06995685
13.38898860 9.09550720 3.82111800
10.16709270 7.46571980 6.56058165
12.29908950 7.76945420 7.74778080
9.28458000 9.53632320 8.27699490
10.70695740 9.82277700 9.10349160
14.67584610 11.36266260 4.68350385
14.00285340 11.57033280 6.18445110
19.38499980 12.79973000 8.49984195
20.55730080 12.41933460 7.22311785
18.58389720 12.48569340 4.72215795
16.66972230 11.45818380 8.60596695
16.08071670 10.81563800 7.05667890
16.19085900 12.58228880 7.30124925
17.96507640 16.51834700 6.95918400
18.05245170 15.62101820 8.49255810
17.02245870 15.03019880 7.17599760
19.53079650 15.02836100 4.49876595
20.85411120 16.03520300 7.64262615
19.55958240 8.33610440 5.18869245
20.39373510 8.02300880 7.46514735
16.01035710 5.77322540 6.06861585
17.01685140 7.26817040 4.38157620
15.98881770 8.29815840 8.60993040
16.60486170 5.92616640 8.67770265
18.36211980 8.67525140 10.02753750
18.98171520 7.12017320 10.00961400
19.04364090 5.37208040 4.34507355
18.58699320 4.39060640 5.62191420
--------------------------------------------------------------------------------------------------------
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 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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 2398
Maximum index for augmentation-charges 1422 (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) : 0.1449150E+04 (-0.4420760E+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 = 14392.60074555
-Hartree energ DENC = -19909.81459390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93468871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01190942
eigenvalues EBANDS = -1103.43278226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.14991970 eV
energy without entropy = 1449.13801029 energy(sigma->0) = 1449.14594990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221116E+04 (-0.1145141E+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 = 14392.60074555
-Hartree energ DENC = -19909.81459390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93468871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04695139
eigenvalues EBANDS = -2324.58351327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.03423066 eV
energy without entropy = 227.98727927 energy(sigma->0) = 228.01858020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5930722E+03 (-0.5897472E+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 = 14392.60074555
-Hartree energ DENC = -19909.81459390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93468871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03472060
eigenvalues EBANDS = -2917.64348295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.03796981 eV
energy without entropy = -365.07269041 energy(sigma->0) = -365.04954334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6841322E+02 (-0.6818499E+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 = 14392.60074555
-Hartree energ DENC = -19909.81459390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93468871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03860171
eigenvalues EBANDS = -2986.06058172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45118747 eV
energy without entropy = -433.48978918 energy(sigma->0) = -433.46405471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1532456E+01 (-0.1529666E+01)
number of electron 184.0000051 magnetization
augmentation part 8.2863856 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -19909.81459390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93468871
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03899440
eigenvalues EBANDS = -2987.59343055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98364361 eV
energy without entropy = -435.02263801 energy(sigma->0) = -434.99664174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594507E+02 (-0.1485948E+02)
number of electron 184.0000042 magnetization
augmentation part 6.3861095 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20338.61787155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24255870
PAW double counting = 10134.19044819 -9988.70477750
entropy T*S EENTRO = 0.04309069
eigenvalues EBANDS = -2533.03447164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03857197 eV
energy without entropy = -389.08166267 energy(sigma->0) = -389.05293554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465498E+01 (-0.1323761E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0984453 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20481.12747777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43050445
PAW double counting = 15031.70271249 -14886.93437360
entropy T*S EENTRO = 0.01910600
eigenvalues EBANDS = -2394.50599634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57307363 eV
energy without entropy = -385.59217963 energy(sigma->0) = -385.57944230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1489866E+01 (-0.1801751E+00)
number of electron 184.0000040 magnetization
augmentation part 6.1909978 magnetization
Broyden mixing:
rms(total) = 0.42636E+00 rms(broyden)= 0.42631E+00
rms(prec ) = 0.44555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.2766 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20555.12354996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45153150
PAW double counting = 17269.76062812 -17125.20807885
entropy T*S EENTRO = 0.04829536
eigenvalues EBANDS = -2322.85448448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08320717 eV
energy without entropy = -384.13150253 energy(sigma->0) = -384.09930563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5355134E+00 (-0.1044309E+00)
number of electron 184.0000040 magnetization
augmentation part 6.1667597 magnetization
Broyden mixing:
rms(total) = 0.10015E+00 rms(broyden)= 0.10004E+00
rms(prec ) = 0.12027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
2.3205 1.0333 1.0333 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20638.61614199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59959925
PAW double counting = 18951.35370371 -18807.10112375
entropy T*S EENTRO = 0.02786673
eigenvalues EBANDS = -2242.65404892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54769382 eV
energy without entropy = -383.57556056 energy(sigma->0) = -383.55698273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6139915E-01 (-0.9949353E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1548214 magnetization
Broyden mixing:
rms(total) = 0.83601E-01 rms(broyden)= 0.83555E-01
rms(prec ) = 0.10084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.2907 1.2201 0.9279 0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20658.09461730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14615381
PAW double counting = 19037.56652774 -18893.29007792
entropy T*S EENTRO = 0.03886647
eigenvalues EBANDS = -2223.69559860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48629467 eV
energy without entropy = -383.52516113 energy(sigma->0) = -383.49925016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2942212E-01 (-0.1392966E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1530906 magnetization
Broyden mixing:
rms(total) = 0.77066E-01 rms(broyden)= 0.76925E-01
rms(prec ) = 0.91499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
2.1441 1.7244 1.1049 1.1049 0.8031 0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20670.62696856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34564371
PAW double counting = 19028.99801217 -18884.66856757
entropy T*S EENTRO = 0.04485621
eigenvalues EBANDS = -2211.39229965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45687254 eV
energy without entropy = -383.50172876 energy(sigma->0) = -383.47182461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1815962E-01 (-0.9542158E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1520563 magnetization
Broyden mixing:
rms(total) = 0.85005E-01 rms(broyden)= 0.84891E-01
rms(prec ) = 0.98343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.0945 2.0945 1.0780 1.0780 0.6677 0.6677 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20685.02585744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57507436
PAW double counting = 19010.04700956 -18865.66594780
entropy T*S EENTRO = 0.04579935
eigenvalues EBANDS = -2197.25724209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43871292 eV
energy without entropy = -383.48451227 energy(sigma->0) = -383.45397937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1133227E-01 (-0.1650889E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1521664 magnetization
Broyden mixing:
rms(total) = 0.47281E-01 rms(broyden)= 0.46918E-01
rms(prec ) = 0.60395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.4275 2.4275 1.1049 1.1049 0.8734 0.6731 0.4497 0.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20692.58640647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70534632
PAW double counting = 19005.04791184 -18860.65306524
entropy T*S EENTRO = 0.04687391
eigenvalues EBANDS = -2189.83049215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42738065 eV
energy without entropy = -383.47425456 energy(sigma->0) = -383.44300529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8874302E-02 (-0.2368493E-02)
number of electron 184.0000039 magnetization
augmentation part 6.1486102 magnetization
Broyden mixing:
rms(total) = 0.50017E-01 rms(broyden)= 0.49843E-01
rms(prec ) = 0.59267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
2.6317 2.6317 1.0936 1.0936 0.9503 0.9503 0.7960 0.3976 0.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20707.86385862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96379864
PAW double counting = 19003.20466925 -18858.78063575
entropy T*S EENTRO = 0.04830261
eigenvalues EBANDS = -2174.83323361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41850635 eV
energy without entropy = -383.46680896 energy(sigma->0) = -383.43460722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6765032E-03 (-0.3575470E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1474449 magnetization
Broyden mixing:
rms(total) = 0.26240E-01 rms(broyden)= 0.26117E-01
rms(prec ) = 0.33102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.8893 2.6390 1.1215 1.1215 1.0058 1.0058 0.9263 0.4485 0.4485 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20720.28920211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13014710
PAW double counting = 18989.52037286 -18845.08152859
entropy T*S EENTRO = 0.05016313
eigenvalues EBANDS = -2162.59023339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41782985 eV
energy without entropy = -383.46799298 energy(sigma->0) = -383.43455089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5103050E-02 (-0.6896898E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1465419 magnetization
Broyden mixing:
rms(total) = 0.16482E-01 rms(broyden)= 0.16410E-01
rms(prec ) = 0.22195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
3.2065 2.6199 1.3444 1.3444 0.9915 0.9915 0.9690 0.9690 0.4488 0.4488
0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20727.21253976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18645981
PAW double counting = 18971.79297595 -18827.34488773
entropy T*S EENTRO = 0.05143041
eigenvalues EBANDS = -2155.73882270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42293290 eV
energy without entropy = -383.47436330 energy(sigma->0) = -383.44007636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1352600E-01 (-0.9697246E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1454725 magnetization
Broyden mixing:
rms(total) = 0.44566E-01 rms(broyden)= 0.44462E-01
rms(prec ) = 0.49057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
3.4325 2.5275 1.2286 1.2286 1.0856 1.0856 1.0225 0.6751 0.4546 0.4546
0.3988 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20736.19139239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24740744
PAW double counting = 18954.70519195 -18810.25110382
entropy T*S EENTRO = 0.04859718
eigenvalues EBANDS = -2146.83761040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43645890 eV
energy without entropy = -383.48505608 energy(sigma->0) = -383.45265796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2495602E-02 (-0.2523950E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1463601 magnetization
Broyden mixing:
rms(total) = 0.24645E-01 rms(broyden)= 0.24610E-01
rms(prec ) = 0.27908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
3.7232 2.5173 1.3502 1.3502 0.9651 0.9651 1.1336 0.9556 0.5474 0.5474
0.4204 0.4204 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20736.96226905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25886048
PAW double counting = 18954.84043465 -18810.38404440
entropy T*S EENTRO = 0.04953928
eigenvalues EBANDS = -2146.07893539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43396330 eV
energy without entropy = -383.48350257 energy(sigma->0) = -383.45047639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6422762E-02 (-0.2965665E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1455894 magnetization
Broyden mixing:
rms(total) = 0.22106E-01 rms(broyden)= 0.22081E-01
rms(prec ) = 0.24390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
4.8020 2.6193 2.3117 1.0535 1.0535 1.0828 1.0828 1.0660 0.7548 0.7548
0.4461 0.4461 0.4559 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20740.97356041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28809854
PAW double counting = 18954.43145376 -18809.97573948
entropy T*S EENTRO = 0.04957138
eigenvalues EBANDS = -2142.10266100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44038606 eV
energy without entropy = -383.48995744 energy(sigma->0) = -383.45690985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8383596E-02 (-0.1671347E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1452812 magnetization
Broyden mixing:
rms(total) = 0.21807E-01 rms(broyden)= 0.21800E-01
rms(prec ) = 0.24199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
5.1270 2.4939 2.2526 1.1940 1.1940 1.0169 1.0169 1.0862 1.0862 0.7016
0.5643 0.5643 0.4485 0.4485 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20745.67707734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30880140
PAW double counting = 18952.43486967 -18807.97782038
entropy T*S EENTRO = 0.04905861
eigenvalues EBANDS = -2137.42905276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44876965 eV
energy without entropy = -383.49782826 energy(sigma->0) = -383.46512252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4119044E-02 (-0.8279596E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1455059 magnetization
Broyden mixing:
rms(total) = 0.60867E-02 rms(broyden)= 0.59828E-02
rms(prec ) = 0.72310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
5.7182 2.6187 2.5712 1.4040 1.4040 1.1926 1.0003 1.0003 1.0423 1.0423
0.6301 0.6301 0.5313 0.4470 0.4470 0.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20746.72752844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30960879
PAW double counting = 18955.78956215 -18811.33117693
entropy T*S EENTRO = 0.05011562
eigenvalues EBANDS = -2136.38592103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45288870 eV
energy without entropy = -383.50300432 energy(sigma->0) = -383.46959390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6480224E-02 (-0.5884104E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1456890 magnetization
Broyden mixing:
rms(total) = 0.71270E-02 rms(broyden)= 0.71000E-02
rms(prec ) = 0.79318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
6.3480 2.8587 2.4485 1.3951 1.3951 1.3044 1.3044 1.1568 0.9481 0.9481
0.9866 0.6232 0.6232 0.5213 0.4466 0.4466 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20748.16641721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30513344
PAW double counting = 18959.19078491 -18814.73227632
entropy T*S EENTRO = 0.05026930
eigenvalues EBANDS = -2134.94931418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45936892 eV
energy without entropy = -383.50963823 energy(sigma->0) = -383.47612536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4478246E-02 (-0.2986788E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1455930 magnetization
Broyden mixing:
rms(total) = 0.31362E-02 rms(broyden)= 0.31261E-02
rms(prec ) = 0.36621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
6.6196 3.1923 2.2586 2.2586 1.1613 1.1613 0.9547 0.9547 1.1440 1.1440
1.0518 0.8968 0.6517 0.6517 0.5316 0.4469 0.4469 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.04341311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30021606
PAW double counting = 18961.07182494 -18816.61228395
entropy T*S EENTRO = 0.05046251
eigenvalues EBANDS = -2134.07310477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46384717 eV
energy without entropy = -383.51430968 energy(sigma->0) = -383.48066800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1983229E-02 (-0.1351198E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1455400 magnetization
Broyden mixing:
rms(total) = 0.34872E-02 rms(broyden)= 0.34817E-02
rms(prec ) = 0.39101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
6.8053 3.2649 2.3482 1.7423 1.7423 1.1834 1.1834 1.1553 1.0510 1.0510
0.8121 0.8121 0.8451 0.6149 0.6149 0.5201 0.4466 0.4466 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.34116882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29761000
PAW double counting = 18961.58856916 -18817.12920570
entropy T*S EENTRO = 0.05058680
eigenvalues EBANDS = -2133.77467297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46583040 eV
energy without entropy = -383.51641720 energy(sigma->0) = -383.48269266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8011754E-03 (-0.2626436E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1455075 magnetization
Broyden mixing:
rms(total) = 0.27086E-02 rms(broyden)= 0.27079E-02
rms(prec ) = 0.31234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
7.4026 3.9906 2.4484 2.4484 1.5099 1.5099 1.2601 0.9893 0.9893 1.0459
1.0459 0.9547 0.8986 0.8986 0.6384 0.6384 0.5259 0.4467 0.4467 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.47033296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29648146
PAW double counting = 18961.44955548 -18816.99035010
entropy T*S EENTRO = 0.05051144
eigenvalues EBANDS = -2133.64494804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46663157 eV
energy without entropy = -383.51714301 energy(sigma->0) = -383.48346872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1566742E-02 (-0.1040821E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1454615 magnetization
Broyden mixing:
rms(total) = 0.15069E-02 rms(broyden)= 0.14983E-02
rms(prec ) = 0.16597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
7.8217 3.9993 2.4178 2.4178 1.7089 1.7089 1.1078 1.1078 1.1429 1.1429
0.8983 0.8983 0.9319 0.8289 0.8289 0.6373 0.6373 0.5251 0.4467 0.4467
0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.67319480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29324592
PAW double counting = 18962.03280623 -18817.57345533
entropy T*S EENTRO = 0.05041577
eigenvalues EBANDS = -2133.44046725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46819832 eV
energy without entropy = -383.51861409 energy(sigma->0) = -383.48500357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3154514E-03 (-0.1205582E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1454809 magnetization
Broyden mixing:
rms(total) = 0.11094E-02 rms(broyden)= 0.11056E-02
rms(prec ) = 0.12513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
7.9826 4.2461 2.5147 2.5147 1.8192 1.8192 1.1543 1.1543 1.1244 1.1244
0.9717 0.9717 0.9860 0.8703 0.8703 0.7767 0.6365 0.6365 0.4467 0.4467
0.5253 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.71007243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29221759
PAW double counting = 18961.59788050 -18817.13831230
entropy T*S EENTRO = 0.05034666
eigenvalues EBANDS = -2133.40302492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46851377 eV
energy without entropy = -383.51886043 energy(sigma->0) = -383.48529599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4056310E-03 (-0.1806425E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1454959 magnetization
Broyden mixing:
rms(total) = 0.72064E-03 rms(broyden)= 0.71991E-03
rms(prec ) = 0.80739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
8.1719 4.7143 2.7026 2.7026 1.7344 1.7344 1.4601 1.4601 1.1343 1.1343
1.0397 1.0397 0.8529 0.8529 0.9009 0.9009 0.6359 0.6359 0.7211 0.4467
0.4467 0.5253 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.72085499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29119928
PAW double counting = 18961.33835046 -18816.87875376
entropy T*S EENTRO = 0.05034784
eigenvalues EBANDS = -2133.39165937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46891940 eV
energy without entropy = -383.51926724 energy(sigma->0) = -383.48570201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2173480E-03 (-0.9941617E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1454572 magnetization
Broyden mixing:
rms(total) = 0.54713E-03 rms(broyden)= 0.54367E-03
rms(prec ) = 0.60416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
8.3362 5.1840 2.7010 2.7010 1.9487 1.9487 1.3709 1.3709 1.1366 1.1366
1.0046 0.9963 0.9963 0.9496 0.9496 0.8561 0.8561 0.7405 0.6364 0.6364
0.4467 0.4467 0.5252 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.75527849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29151821
PAW double counting = 18961.24236136 -18816.78298538
entropy T*S EENTRO = 0.05037715
eigenvalues EBANDS = -2133.35758074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46913675 eV
energy without entropy = -383.51951390 energy(sigma->0) = -383.48592913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7048978E-04 (-0.3226323E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1454297 magnetization
Broyden mixing:
rms(total) = 0.37499E-03 rms(broyden)= 0.37478E-03
rms(prec ) = 0.40925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
8.4693 5.3966 2.7617 2.7617 1.9665 1.9665 1.2358 1.2358 1.3465 1.3465
1.0685 1.0685 1.1200 0.9933 0.9933 0.8811 0.8811 0.8305 0.6361 0.6361
0.4467 0.4467 0.6813 0.5253 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.76454988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29156785
PAW double counting = 18961.33492552 -18816.87557182
entropy T*S EENTRO = 0.05037280
eigenvalues EBANDS = -2133.34840284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46920724 eV
energy without entropy = -383.51958003 energy(sigma->0) = -383.48599817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4753482E-04 (-0.2132199E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1454407 magnetization
Broyden mixing:
rms(total) = 0.22974E-03 rms(broyden)= 0.22925E-03
rms(prec ) = 0.25797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
8.5487 5.7362 3.0930 2.4917 1.9936 1.9053 1.9053 1.2575 1.2575 1.1389
1.1389 1.1756 1.1756 0.9702 0.9702 0.8622 0.8622 0.9081 0.9081 0.6362
0.6362 0.7270 0.4467 0.4467 0.5253 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.76930679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29138342
PAW double counting = 18961.25761019 -18816.79819547
entropy T*S EENTRO = 0.05036252
eigenvalues EBANDS = -2133.34355978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46925477 eV
energy without entropy = -383.51961729 energy(sigma->0) = -383.48604228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3342795E-04 (-0.1260328E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1454488 magnetization
Broyden mixing:
rms(total) = 0.10182E-03 rms(broyden)= 0.10141E-03
rms(prec ) = 0.12156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
8.6723 5.9689 3.4323 2.4902 1.9529 1.9529 1.9610 1.7085 1.2203 1.2203
1.1534 1.1534 1.1450 1.1450 0.9476 0.9476 0.8629 0.8629 0.9212 0.9212
0.6361 0.6361 0.4467 0.4467 0.7045 0.5253 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.77903357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29154417
PAW double counting = 18961.27063302 -18816.81126961
entropy T*S EENTRO = 0.05036821
eigenvalues EBANDS = -2133.33398156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46928820 eV
energy without entropy = -383.51965641 energy(sigma->0) = -383.48607760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2593639E-04 (-0.9561917E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1454501 magnetization
Broyden mixing:
rms(total) = 0.11897E-03 rms(broyden)= 0.11886E-03
rms(prec ) = 0.13087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
8.6922 6.2832 3.3296 2.6024 2.6024 2.2623 1.6395 1.6395 1.3156 1.3156
1.1357 1.1357 1.2074 1.0681 1.0681 0.9414 0.9414 0.8632 0.8632 0.9046
0.9046 0.6362 0.6362 0.4467 0.4467 0.7037 0.5253 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.78694167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29160546
PAW double counting = 18961.26111004 -18816.80175887
entropy T*S EENTRO = 0.05036770
eigenvalues EBANDS = -2133.32614793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46931413 eV
energy without entropy = -383.51968184 energy(sigma->0) = -383.48610337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9451267E-05 (-0.4222053E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1454501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14392.60074555
-Hartree energ DENC = -20749.78890295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29163324
PAW double counting = 18961.32353508 -18816.86418886
entropy T*S EENTRO = 0.05037046
eigenvalues EBANDS = -2133.32422169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46932359 eV
energy without entropy = -383.51969404 energy(sigma->0) = -383.48611374
--------------------------------------------------------------------------------------------------------
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 -57.5580 2 -57.4055 3 -57.9550 4 -57.6526 5 -57.5403
6 -58.0389 7 -93.0450 8 -93.4962 9 -93.0237 10 -92.7599
11 -92.7839 12 -93.1540 13 -93.5885 14 -93.1605 15 -92.8439
16 -92.8067 17 -79.3516 18 -79.6960 19 -80.4220 20 -80.2258
21 -79.5527 22 -79.8278 23 -80.4959 24 -80.2842 25 -71.9826
26 -72.2436 27 -72.1920 28 -71.9639 29 -72.1811 30 -72.3523
31 -41.6936 32 -41.5932 33 -43.3950 34 -41.2018 35 -41.1571
36 -41.2657 37 -41.7557 38 -41.7946 39 -41.7208 40 -44.7339
41 -44.6630 42 -39.7234 43 -39.7381 44 -39.7058 45 -39.7585
46 -39.7092 47 -39.8052 48 -42.9376 49 -42.9395 50 -42.8576
51 -42.9073 52 -41.7944 53 -41.7060 54 -43.6032 55 -41.4234
56 -41.3635 57 -41.4299 58 -41.8287 59 -41.8493 60 -41.7909
61 -44.8212 62 -44.7488 63 -39.9281 64 -39.8608 65 -39.8532
66 -39.8363 67 -39.7500 68 -39.8123 69 -42.8983 70 -42.9141
71 -43.0744 72 -43.0732
E-fermi : -5.2084 XC(G=0): -1.0317 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0591 2.00000
2 -24.9900 2.00000
3 -24.5120 2.00000
4 -24.4337 2.00000
5 -24.1873 2.00000
6 -24.0439 2.00000
7 -23.6792 2.00000
8 -23.5180 2.00000
9 -20.5402 2.00000
10 -20.5329 2.00000
11 -20.3440 2.00000
12 -20.3330 2.00000
13 -19.5593 2.00000
14 -19.5427 2.00000
15 -17.3134 2.00000
16 -17.2186 2.00000
17 -16.8353 2.00000
18 -16.6892 2.00000
19 -16.4189 2.00000
20 -16.2639 2.00000
21 -13.7254 2.00000
22 -13.5798 2.00000
23 -13.3863 2.00000
24 -13.2163 2.00000
25 -12.8109 2.00000
26 -12.7735 2.00000
27 -12.5563 2.00000
28 -12.4937 2.00000
29 -12.2890 2.00000
30 -12.1123 2.00000
31 -11.7402 2.00000
32 -11.5966 2.00000
33 -11.4745 2.00000
34 -11.3332 2.00000
35 -11.3098 2.00000
36 -11.2332 2.00000
37 -10.5713 2.00000
38 -10.5272 2.00000
39 -10.2710 2.00000
40 -10.1703 2.00000
41 -10.0179 2.00000
42 -9.9175 2.00000
43 -9.8560 2.00000
44 -9.7760 2.00000
45 -9.6714 2.00000
46 -9.6376 2.00000
47 -9.5442 2.00000
48 -9.5019 2.00000
49 -9.4218 2.00000
50 -9.3720 2.00000
51 -9.3207 2.00000
52 -9.2041 2.00000
53 -9.1337 2.00000
54 -9.0862 2.00000
55 -9.0714 2.00000
56 -8.9253 2.00000
57 -8.8133 2.00000
58 -8.6999 2.00000
59 -8.6423 2.00000
60 -8.6306 2.00000
61 -8.4998 2.00000
62 -8.4473 2.00000
63 -8.2261 2.00000
64 -8.1910 2.00000
65 -8.1112 2.00000
66 -8.0572 2.00000
67 -7.9152 2.00000
68 -7.9056 2.00000
69 -7.8528 2.00000
70 -7.7812 2.00000
71 -7.5397 2.00000
72 -7.4814 2.00000
73 -7.4494 2.00000
74 -7.3452 2.00000
75 -7.2116 2.00000
76 -7.1178 2.00000
77 -7.0854 2.00000
78 -7.0073 2.00000
79 -6.8912 2.00000
80 -6.8324 2.00000
81 -6.7963 2.00000
82 -6.7128 2.00000
83 -6.6997 2.00000
84 -6.5471 2.00000
85 -6.1131 2.00000
86 -6.0565 2.00000
87 -5.9256 2.00000
88 -5.8784 2.00002
89 -5.4244 2.06309
90 -5.4142 2.05576
91 -5.3684 1.97998
92 -5.3433 1.90115
93 -0.8307 -0.00000
94 -0.7566 -0.00000
95 -0.3838 -0.00000
96 -0.3210 -0.00000
97 -0.2036 -0.00000
98 -0.1069 -0.00000
99 -0.0425 -0.00000
100 -0.0216 -0.00000
101 0.1543 0.00000
102 0.2458 0.00000
103 0.2757 0.00000
104 0.3364 0.00000
105 0.3877 0.00000
106 0.4010 0.00000
107 0.5171 0.00000
108 0.5279 0.00000
109 0.5510 0.00000
110 0.6149 0.00000
111 0.6370 0.00000
112 0.6682 0.00000
113 0.6809 0.00000
114 0.7042 0.00000
115 0.7547 0.00000
116 0.7825 0.00000
117 0.8039 0.00000
118 0.8217 0.00000
119 0.8402 0.00000
120 0.8588 0.00000
121 0.9058 0.00000
122 0.9210 0.00000
123 0.9423 0.00000
124 1.0511 0.00000
125 1.0715 0.00000
126 1.0830 0.00000
127 1.0899 0.00000
128 1.1161 0.00000
129 1.1580 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.005 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.003 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.271 -3.084 0.100 0.201 -0.037 0.015 0.031 -0.006
-3.084 1.335 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.076 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.037 0.035 -0.005 0.002 1.604 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 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 4954.34120 3996.03163 5442.21529 635.03076 -458.02694 1319.09799
Hartree 6937.92584 6124.07509 7687.78619 543.36323 -388.63208 1280.52303
E(xc) -723.91235 -724.20227 -724.02857 0.23583 -0.29255 -0.12416
Local -13882.45705-12109.38373-15098.77158 -1172.15616 825.84755 -2603.33901
n-local -65.41539 -62.43288 -64.20608 -0.27180 -0.01071 -1.47562
augment 10.92092 10.17892 10.02915 -0.32047 1.43510 -0.01572
Kinetic 2746.34952 2742.18173 2723.06952 -5.18122 19.48731 5.72778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4845756 -10.7887708 -11.1433376 0.7001649 -0.1923173 0.3942970
in kB -1.6884413 -1.9206138 -1.9837336 0.1246431 -0.0342363 0.0701926
external PRESSURE = -1.8642629 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
-----------------------------------------------------------------------------------------------
0.976E+02 -.316E+02 -.106E+03 -.965E+02 0.303E+02 0.103E+03 -.111E+01 0.135E+01 0.329E+01 0.170E-03 -.386E-04 0.915E-04
0.569E+02 0.183E+03 0.261E+02 -.566E+02 -.180E+03 -.258E+02 -.317E+00 -.305E+01 -.312E+00 0.211E-03 0.446E-04 0.340E-04
0.154E+03 0.112E+03 0.250E+02 -.152E+03 -.110E+03 -.248E+02 -.171E+01 -.256E+01 -.258E+00 0.895E-04 0.369E-04 0.191E-04
-.134E+03 -.301E+02 -.103E+03 0.131E+03 0.304E+02 0.100E+03 0.250E+01 -.202E+00 0.265E+01 -.160E-03 0.951E-04 -.879E-04
0.752E+02 -.606E+02 -.101E+03 -.722E+02 0.604E+02 0.100E+03 -.304E+01 0.295E+00 0.792E+00 -.514E-03 0.161E-03 -.307E-03
0.537E+02 -.149E+03 -.617E+02 -.515E+02 0.148E+03 0.605E+02 -.217E+01 0.166E+01 0.129E+01 -.134E-03 -.142E-03 0.501E-04
0.826E+02 0.547E+02 -.180E+01 -.849E+02 -.565E+02 0.272E+00 0.229E+01 0.181E+01 0.152E+01 0.355E-03 0.194E-04 0.195E-03
0.116E+03 0.229E+02 -.202E+02 -.116E+03 -.257E+02 0.220E+02 0.116E+00 0.284E+01 -.177E+01 0.854E-04 -.459E-04 0.329E-04
-.218E+02 -.160E+03 0.241E+02 0.234E+02 0.163E+03 -.255E+02 -.161E+01 -.232E+01 0.142E+01 0.437E-03 0.334E-04 -.977E-04
-.524E+02 0.996E+02 0.769E+02 0.540E+02 -.100E+03 -.774E+02 -.162E+01 0.502E+00 0.579E+00 0.370E-03 0.104E-02 -.696E-04
0.157E+02 0.163E+03 -.779E+02 -.159E+02 -.165E+03 0.791E+02 0.181E+00 0.214E+01 -.113E+01 0.236E-03 0.114E-03 -.323E-03
-.411E+02 -.503E+02 -.464E+02 0.392E+02 0.532E+02 0.475E+02 0.192E+01 -.288E+01 -.108E+01 -.296E-03 0.195E-03 -.265E-03
-.394E+02 -.896E+02 -.550E+02 0.376E+02 0.892E+02 0.576E+02 0.181E+01 0.502E+00 -.261E+01 -.104E-03 0.612E-05 -.193E-04
-.207E+03 0.103E+03 0.502E+02 0.209E+03 -.105E+03 -.518E+02 -.211E+01 0.224E+01 0.155E+01 0.302E-03 0.359E-03 -.553E-03
0.523E+02 0.999E+02 0.880E+02 -.543E+02 -.100E+03 -.897E+02 0.193E+01 0.426E+00 0.167E+01 -.391E-03 -.112E-03 -.481E-03
0.746E+02 0.112E+03 -.999E+02 -.760E+02 -.112E+03 0.102E+03 0.140E+01 0.172E+00 -.206E+01 -.108E-02 -.120E-03 -.820E-03
-.850E+02 -.575E+02 0.264E+03 0.120E+03 0.529E+02 -.275E+03 -.354E+02 0.466E+01 0.112E+02 0.332E-03 -.619E-04 0.105E-03
0.761E+02 -.589E+02 -.103E+03 -.832E+02 0.564E+02 0.121E+03 0.701E+01 0.247E+01 -.175E+02 0.529E-03 -.406E-04 0.720E-04
0.647E+02 -.113E+03 0.243E+03 -.308E+02 0.104E+03 -.242E+03 -.339E+02 0.866E+01 -.148E+01 0.201E-03 -.101E-03 -.673E-04
0.234E+03 -.228E+03 -.542E+02 -.218E+03 0.262E+03 0.463E+02 -.159E+02 -.334E+02 0.783E+01 0.830E-04 -.866E-04 0.171E-03
-.200E+02 0.181E+02 0.288E+03 0.194E+01 -.460E+02 -.305E+03 0.181E+02 0.278E+02 0.171E+02 -.531E-03 0.407E-04 -.335E-03
-.212E+03 0.479E+02 -.802E+02 0.218E+03 -.464E+02 0.945E+02 -.585E+01 -.160E+01 -.143E+02 -.106E-03 0.554E-03 -.598E-03
-.884E+02 -.115E+03 0.252E+03 0.789E+02 0.819E+02 -.257E+03 0.947E+01 0.333E+02 0.551E+01 -.200E-03 -.221E-03 -.196E-03
-.307E+03 -.175E+03 -.264E+02 0.333E+03 0.162E+03 0.237E+01 -.262E+02 0.133E+02 0.239E+02 -.689E-04 -.159E-03 -.580E-04
-.576E+01 0.521E+02 -.105E+02 0.554E+01 -.535E+02 0.113E+02 0.221E+00 0.139E+01 -.787E+00 0.769E-03 0.465E-03 -.269E-03
0.962E+02 0.421E+02 -.203E+03 -.950E+02 -.576E+02 0.206E+03 -.113E+01 0.155E+02 -.339E+01 0.178E-03 0.252E-03 -.331E-03
0.633E+01 -.128E+03 0.783E+02 -.222E+02 0.130E+03 -.860E+02 0.159E+02 -.202E+01 0.783E+01 -.975E-03 0.277E-03 -.530E-03
-.386E+02 0.127E+03 0.929E+00 0.374E+02 -.128E+03 -.553E+00 0.121E+01 0.527E+00 -.380E+00 -.360E-03 0.103E-03 -.936E-03
-.676E+02 0.793E+02 -.211E+03 0.544E+02 -.846E+02 0.217E+03 0.134E+02 0.539E+01 -.611E+01 0.252E-03 0.264E-03 -.467E-03
-.727E+02 0.182E+03 0.998E+02 0.589E+02 -.183E+03 -.105E+03 0.137E+02 0.881E+00 0.573E+01 -.974E-04 0.149E-04 -.131E-03
0.439E+02 0.276E+02 -.721E+02 -.455E+02 -.303E+02 0.763E+02 0.163E+01 0.269E+01 -.423E+01 0.273E-04 0.121E-07 0.368E-04
0.874E+01 -.740E+02 -.425E+02 -.759E+01 0.788E+02 0.442E+02 -.116E+01 -.485E+01 -.177E+01 0.419E-04 -.745E-05 0.318E-04
0.445E+02 -.490E+02 0.766E+02 -.505E+02 0.526E+02 -.804E+02 0.604E+01 -.361E+01 0.385E+01 0.225E-04 0.423E-05 -.199E-04
0.266E+02 0.633E+02 -.495E+02 -.273E+02 -.656E+02 0.543E+02 0.736E+00 0.232E+01 -.481E+01 0.488E-04 0.977E-05 0.737E-05
-.362E+02 0.602E+02 0.336E+02 0.409E+02 -.621E+02 -.355E+02 -.464E+01 0.191E+01 0.196E+01 0.550E-04 0.953E-05 0.992E-05
0.494E+02 0.582E+02 0.412E+02 -.533E+02 -.599E+02 -.445E+02 0.386E+01 0.169E+01 0.329E+01 0.439E-04 -.560E-05 -.521E-05
0.717E+02 0.141E+02 0.469E+02 -.756E+02 -.135E+02 -.506E+02 0.388E+01 -.580E+00 0.367E+01 0.293E-04 0.339E-05 0.468E-05
0.567E+02 0.403E+02 -.476E+02 -.590E+02 -.421E+02 0.521E+02 0.229E+01 0.176E+01 -.451E+01 0.197E-04 0.153E-04 0.126E-04
0.319E+01 0.679E+02 0.276E+02 0.346E-01 -.719E+02 -.293E+02 -.323E+01 0.396E+01 0.174E+01 0.191E-04 0.144E-04 -.175E-05
0.646E+02 -.604E+02 0.928E+02 -.691E+02 0.643E+02 -.983E+02 0.459E+01 -.400E+01 0.560E+01 0.304E-04 -.150E-04 -.228E-04
0.113E+03 0.105E+01 -.444E+02 -.120E+03 -.297E+01 0.477E+02 0.735E+01 0.193E+01 -.329E+01 -.309E-05 -.110E-04 0.410E-04
-.113E+02 -.348E+02 0.489E+02 0.124E+02 0.357E+02 -.519E+02 -.106E+01 -.883E+00 0.287E+01 0.154E-03 -.224E-04 0.866E-04
0.844E+01 -.627E+02 -.277E+02 -.849E+01 0.652E+02 0.296E+02 0.513E-01 -.244E+01 -.190E+01 0.114E-03 -.557E-04 -.462E-04
-.134E+02 0.397E+02 -.903E+01 0.150E+02 -.418E+02 0.107E+02 -.156E+01 0.204E+01 -.165E+01 -.120E-03 0.185E-03 -.115E-03
-.670E+01 0.245E+02 0.561E+02 0.679E+01 -.254E+02 -.591E+02 -.156E+00 0.818E+00 0.297E+01 0.108E-04 0.167E-03 0.147E-03
0.261E+02 0.600E+02 -.180E+01 -.281E+02 -.620E+02 0.569E+00 0.194E+01 0.205E+01 0.125E+01 0.561E-04 0.421E-04 -.414E-04
-.167E+02 0.437E+02 -.317E+02 0.191E+02 -.451E+02 0.329E+02 -.247E+01 0.145E+01 -.122E+01 0.930E-05 0.754E-04 -.110E-03
0.861E+02 -.191E+02 -.259E+02 -.929E+02 0.214E+02 0.247E+02 0.675E+01 -.226E+01 0.116E+01 -.539E-04 0.567E-04 -.507E-04
-.182E+02 -.437E+02 -.784E+02 0.216E+02 0.480E+02 0.831E+02 -.334E+01 -.425E+01 -.469E+01 0.677E-04 0.914E-04 -.181E-05
-.475E+02 -.343E+02 0.637E+02 0.531E+02 0.361E+02 -.681E+02 -.554E+01 -.175E+01 0.427E+01 -.557E-03 -.144E-03 0.316E-03
0.135E+01 -.561E+02 -.599E+02 -.610E+00 0.594E+02 0.664E+02 -.748E+00 -.322E+01 -.637E+01 -.147E-03 -.274E-03 -.584E-03
-.206E+02 -.106E+02 -.857E+02 0.200E+02 0.107E+02 0.909E+02 0.661E+00 -.611E-01 -.521E+01 -.413E-04 0.394E-04 0.841E-05
-.945E+02 0.156E+02 -.751E+01 0.995E+02 -.173E+02 0.668E+01 -.494E+01 0.175E+01 0.836E+00 -.197E-04 0.211E-04 -.286E-04
-.382E+02 -.612E+02 0.770E+02 0.415E+02 0.680E+02 -.802E+02 -.322E+01 -.670E+01 0.316E+01 -.744E-04 -.317E-04 -.335E-04
0.134E+02 -.645E+01 -.827E+02 -.134E+02 0.564E+01 0.882E+02 0.781E-01 0.787E+00 -.539E+01 -.107E-03 0.773E-04 -.378E-04
0.403E+02 0.275E+02 0.354E+01 -.435E+02 -.315E+02 -.581E+01 0.294E+01 0.399E+01 0.230E+01 -.208E-03 0.618E-04 -.139E-03
0.419E+02 -.642E+02 -.892E+01 -.442E+02 0.687E+02 0.792E+01 0.233E+01 -.462E+01 0.104E+01 -.122E-03 -.224E-04 -.659E-04
0.111E+02 -.820E+02 0.140E+02 -.113E+02 0.869E+02 -.162E+02 0.175E+00 -.494E+01 0.212E+01 -.292E-04 -.919E-04 0.328E-04
0.406E+01 -.356E+02 -.733E+02 -.381E+01 0.362E+02 0.786E+02 -.235E+00 -.563E+00 -.531E+01 -.344E-04 -.283E-04 -.985E-05
0.620E+02 -.151E+02 -.366E+00 -.667E+02 0.128E+02 -.716E+00 0.475E+01 0.230E+01 0.107E+01 -.571E-05 -.206E-04 0.988E-05
-.338E+02 -.891E+02 0.872E+02 0.357E+02 0.954E+02 -.923E+02 -.187E+01 -.631E+01 0.508E+01 -.271E-04 -.397E-04 -.387E-04
-.372E+02 -.896E+02 -.723E+02 0.376E+02 0.957E+02 0.782E+02 -.335E+00 -.599E+01 -.582E+01 -.175E-04 -.719E-04 -.293E-04
-.467E+02 0.150E+02 0.514E+02 0.474E+02 -.152E+02 -.544E+02 -.708E+00 0.148E+00 0.298E+01 0.249E-04 0.420E-04 -.820E-04
-.714E+02 0.260E+02 -.192E+02 0.739E+02 -.269E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.113E-03 0.229E-04 -.109E-03
0.369E+02 0.442E+02 0.352E-01 -.395E+02 -.455E+02 0.949E+00 0.263E+01 0.134E+01 -.976E+00 -.114E-03 0.667E-05 -.728E-04
0.644E+01 0.151E+01 0.525E+02 -.697E+01 0.269E+00 -.550E+02 0.546E+00 -.178E+01 0.249E+01 -.934E-04 0.511E-04 -.524E-04
0.365E+02 -.224E+01 -.282E+02 -.389E+02 0.423E+01 0.284E+02 0.233E+01 -.200E+01 -.220E+00 -.263E-03 0.112E-03 -.135E-03
0.178E+02 0.576E+02 -.250E+02 -.189E+02 -.604E+02 0.253E+02 0.108E+01 0.287E+01 -.382E+00 -.163E-03 -.122E-03 -.109E-03
-.285E+02 -.576E+02 -.549E+02 0.297E+02 0.642E+02 0.565E+02 -.130E+01 -.680E+01 -.161E+01 0.111E-03 0.666E-03 0.120E-03
-.761E+02 0.569E+02 -.450E+02 0.816E+02 -.609E+02 0.465E+02 -.565E+01 0.407E+01 -.149E+01 0.527E-03 -.345E-03 0.946E-04
-.703E+02 0.119E+02 0.652E+02 0.755E+02 -.104E+02 -.701E+02 -.517E+01 -.151E+01 0.484E+01 -.180E-04 0.130E-04 -.302E-05
-.346E+02 0.838E+02 -.324E+02 0.364E+02 -.893E+02 0.366E+02 -.189E+01 0.546E+01 -.426E+01 -.215E-04 0.109E-04 -.380E-04
-----------------------------------------------------------------------------------------------
0.358E+02 -.569E+02 -.326E+02 -.306E-12 0.711E-13 0.334E-12 -.358E+02 0.568E+02 0.326E+02 -.113E-02 0.343E-02 -.720E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32260 10.55463 4.77682 0.026189 -0.006966 -0.009421
7.87610 7.94341 4.05677 0.020249 -0.017089 0.010702
3.97318 9.12967 3.30346 -0.002815 -0.002857 -0.021516
19.53028 12.77788 7.40562 0.024138 0.016716 0.041695
16.67330 11.61310 7.52093 -0.105014 0.152782 -0.169187
17.98870 15.50923 7.39772 -0.000808 -0.046333 0.017553
7.93557 9.80687 4.15231 -0.015016 -0.017389 -0.008764
4.92193 10.72194 3.56654 -0.006291 -0.008985 0.013955
10.67384 10.80390 5.29827 -0.017276 0.018259 -0.021186
13.31429 9.49229 5.25796 0.023387 0.050600 -0.000212
11.10866 8.45279 7.16385 -0.034435 -0.043459 0.033677
18.34651 11.49884 6.72116 -0.012921 0.043739 -0.010377
19.42488 14.50487 6.72792 0.033093 0.044385 -0.015771
19.22005 8.43402 6.64211 -0.005007 0.040833 -0.002922
17.26457 6.41287 5.57716 -0.019881 0.016752 -0.018769
17.11089 7.31919 8.50634 0.005807 -0.017009 -0.018826
8.30355 10.43841 2.66962 -0.001605 0.035337 -0.019555
9.12973 10.23079 5.21387 -0.056811 -0.009736 0.002922
5.65049 11.24519 2.15199 -0.037142 0.035150 -0.040619
3.86121 11.93705 3.98791 -0.064709 0.009901 0.010586
18.18470 11.66687 5.08098 0.001474 -0.055534 0.042484
18.93231 9.99989 7.05910 0.068879 -0.132756 -0.001258
19.31206 14.27637 5.07109 -0.016070 -0.005659 0.032000
20.84402 15.34771 6.96213 -0.002085 -0.025563 -0.057365
11.70427 9.53543 5.91756 -0.002889 -0.028806 -0.024353
10.23110 9.20609 8.44741 0.071128 0.005192 -0.014233
13.88485 11.12494 5.27719 0.070065 -0.045037 0.088016
17.85006 7.39806 6.90748 0.026574 0.026787 -0.003981
18.16613 7.69804 9.80908 0.129031 0.098003 0.077261
18.30908 5.15594 5.01184 -0.061521 0.001862 0.067597
5.97401 9.98550 5.65483 -0.006802 -0.004392 0.024737
6.56374 11.57084 5.13597 -0.006461 0.006048 -0.000017
7.54918 10.87492 2.21972 0.018931 -0.036278 0.023540
7.71757 7.47824 5.04094 -0.005758 0.008924 0.010776
8.82683 7.55953 3.65530 -0.011242 0.006152 0.001499
7.07363 7.60808 3.38258 -0.009484 -0.010237 -0.007451
3.17883 9.25950 2.55237 -0.006019 -0.009787 -0.001699
3.50409 8.78130 4.23692 -0.005122 -0.002039 0.004770
4.63889 8.32757 2.95051 -0.003178 0.003530 0.000151
5.09123 11.70836 1.50697 0.026402 -0.020989 0.031281
3.00766 11.68147 4.37128 0.038754 0.009371 -0.019703
11.16948 11.20408 3.95615 -0.014898 0.013485 -0.051339
10.64498 11.97679 6.21956 -0.002944 -0.003406 0.010418
14.07484 8.49386 6.06996 0.040873 -0.035135 0.017796
13.38899 9.09551 3.82112 -0.062331 -0.055129 -0.026364
10.16709 7.46572 6.56058 -0.001196 -0.004196 0.018003
12.29909 7.76945 7.74778 -0.029409 0.026301 -0.009091
9.28458 9.53632 8.27699 -0.044864 -0.000344 -0.013417
10.70696 9.82278 9.10349 0.000968 -0.021635 -0.017143
14.67585 11.36266 4.68350 0.070504 0.053923 -0.127948
14.00285 11.57033 6.18445 -0.003769 0.070036 0.068704
19.38500 12.79973 8.49984 0.076011 0.035634 -0.003228
20.55730 12.41933 7.22312 0.043638 0.017845 0.014231
18.58390 12.48569 4.72216 -0.000423 0.047921 0.006079
16.66972 11.45818 8.60597 0.072184 -0.024654 0.082889
16.08072 10.81564 7.05668 -0.260889 -0.055669 0.043485
16.19086 12.58229 7.30125 0.017922 -0.127796 0.033963
17.96508 16.51835 6.95918 0.009962 0.010987 -0.016368
18.05245 15.62102 8.49256 0.012313 -0.004690 -0.024040
17.02246 15.03020 7.17600 0.028692 -0.007546 -0.010779
19.53080 15.02836 4.49877 0.005644 0.014184 -0.007672
20.85411 16.03520 7.64263 0.001733 0.068521 0.059770
19.55958 8.33610 5.18869 0.009852 -0.011487 0.009767
20.39374 8.02301 7.46515 -0.006480 -0.030466 -0.007798
16.01036 5.77323 6.06862 0.007819 0.007758 0.007334
17.01685 7.26817 4.38158 0.010208 0.004460 0.019315
15.98882 8.29816 8.60993 -0.004973 -0.000885 -0.012498
16.60486 5.92617 8.67770 0.007726 -0.000646 -0.001423
18.36212 8.67525 10.02754 -0.029451 -0.139083 -0.026102
18.98172 7.12017 10.00961 -0.080475 0.054395 -0.026125
19.04364 5.37208 4.34507 0.059070 0.017243 -0.056422
18.58699 4.39061 5.62191 -0.000760 -0.003353 -0.002017
-----------------------------------------------------------------------------------
total drift: 0.032999 -0.048603 0.017919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4693235859 eV
energy without entropy= -383.5196940429 energy(sigma->0) = -383.48611374
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.497 0.013 2.183
5 0.673 1.511 0.017 2.201
6 0.671 1.503 0.017 2.191
7 0.667 0.961 0.334 1.962
8 0.673 0.960 0.319 1.951
9 0.678 0.963 0.268 1.909
10 0.680 0.987 0.238 1.906
11 0.679 0.980 0.234 1.894
12 0.667 0.968 0.340 1.975
13 0.672 0.958 0.317 1.948
14 0.673 0.964 0.273 1.910
15 0.678 0.980 0.235 1.893
16 0.680 0.979 0.236 1.895
17 1.243 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.197 0.006 3.177
26 0.964 2.232 0.014 3.210
27 0.970 2.228 0.015 3.212
28 0.975 2.193 0.006 3.173
29 0.961 2.238 0.014 3.213
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.160
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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): 696.132
User time (sec): 618.206
System time (sec): 77.926
Elapsed time (sec): 697.690
Maximum memory used (kb): 1304928.
Average memory used (kb): N/A
Minor page faults: 390298
Major page faults: 0
Voluntary context switches: 13553