iterations/neb0_image02_iter52_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 08:59:28
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.72 28 1.74
16 0.576 0.365 0.575- 67 1.49 68 1.49 29 1.74 28 1.76
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.74 16 1.76
29 0.612 0.384 0.663- 70 1.00 69 1.00 16 1.74
30 0.615 0.257 0.342- 71 1.02 72 1.03 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.432 0.678- 29 1.00
70 0.638 0.355 0.676- 29 1.00
71 0.640 0.267 0.299- 30 1.02
72 0.625 0.218 0.384- 30 1.03
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)
0.205194310 0.528925160 0.309585790
0.256980690 0.398403660 0.261534940
0.126770120 0.457493300 0.211281390
0.655265300 0.637401700 0.502638350
0.558790250 0.579348990 0.505454270
0.605058490 0.774502110 0.502788750
0.259085630 0.491628520 0.268219200
0.158362570 0.537161580 0.228952530
0.350624560 0.541149770 0.344398350
0.439654090 0.476054100 0.344290300
0.365137320 0.423925730 0.468789860
0.615690350 0.573388120 0.455583830
0.652580460 0.723950840 0.457751220
0.646097420 0.420812710 0.451789170
0.581283010 0.319471230 0.380854760
0.575819700 0.364743040 0.575157370
0.271540480 0.523838750 0.169722570
0.299207900 0.511966390 0.338687380
0.182596230 0.562703180 0.134322680
0.123139390 0.598191810 0.256742520
0.612516440 0.581830400 0.346032460
0.635774160 0.498795400 0.479249280
0.648342300 0.713021130 0.347405110
0.700186600 0.765829810 0.472869610
0.385437650 0.478375040 0.386038110
0.335633290 0.461254470 0.554108010
0.461632690 0.555749920 0.350174910
0.600822210 0.368363560 0.468846810
0.611910840 0.384300280 0.662570520
0.615453480 0.256513440 0.342387250
0.193568460 0.500451730 0.368153630
0.213123040 0.579791590 0.333517020
0.246328840 0.544826340 0.139198660
0.251723350 0.375101120 0.327122730
0.288686000 0.379311640 0.234787110
0.230218500 0.381664370 0.216569740
0.100359750 0.463917140 0.161018970
0.111075970 0.439807250 0.273344890
0.149119160 0.417587840 0.187677900
0.164041820 0.586279120 0.091552310
0.094688580 0.585637680 0.282440360
0.367088650 0.561277510 0.254883540
0.349397490 0.599825020 0.405474270
0.463602090 0.423651370 0.396750060
0.441649310 0.458531250 0.247736020
0.333780170 0.374762980 0.428118730
0.404646030 0.389537230 0.507794830
0.304073450 0.477619710 0.542473360
0.351390580 0.492291500 0.597875260
0.484841560 0.570674500 0.304683890
0.466987320 0.578386030 0.409846250
0.651218900 0.638747000 0.575703530
0.689403950 0.619074960 0.489870480
0.625345900 0.623678350 0.323554930
0.558548520 0.570036930 0.577736230
0.537122850 0.541866920 0.473711310
0.544048480 0.629002080 0.493548710
0.604350120 0.824887280 0.473180550
0.607136300 0.780166560 0.575742860
0.572952390 0.750393240 0.487737330
0.656543620 0.750269120 0.309274040
0.700584130 0.800396700 0.518000710
0.657484200 0.415716210 0.354588150
0.685301160 0.400491600 0.506405850
0.539266060 0.287963460 0.413870500
0.572986050 0.362552930 0.301225150
0.538528010 0.413688780 0.582708260
0.559121120 0.295119260 0.587696740
0.617305330 0.432366110 0.677596410
0.637982180 0.355156050 0.676219880
0.640336800 0.267466030 0.298511710
0.625133780 0.218236280 0.383678040
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)
0.20519431 0.52892516 0.30958579
0.25698069 0.39840366 0.26153494
0.12677012 0.45749330 0.21128139
0.65526530 0.63740170 0.50263835
0.55879025 0.57934899 0.50545427
0.60505849 0.77450211 0.50278875
0.25908563 0.49162852 0.26821920
0.15836257 0.53716158 0.22895253
0.35062456 0.54114977 0.34439835
0.43965409 0.47605410 0.34429030
0.36513732 0.42392573 0.46878986
0.61569035 0.57338812 0.45558383
0.65258046 0.72395084 0.45775122
0.64609742 0.42081271 0.45178917
0.58128301 0.31947123 0.38085476
0.57581970 0.36474304 0.57515737
0.27154048 0.52383875 0.16972257
0.29920790 0.51196639 0.33868738
0.18259623 0.56270318 0.13432268
0.12313939 0.59819181 0.25674252
0.61251644 0.58183040 0.34603246
0.63577416 0.49879540 0.47924928
0.64834230 0.71302113 0.34740511
0.70018660 0.76582981 0.47286961
0.38543765 0.47837504 0.38603811
0.33563329 0.46125447 0.55410801
0.46163269 0.55574992 0.35017491
0.60082221 0.36836356 0.46884681
0.61191084 0.38430028 0.66257052
0.61545348 0.25651344 0.34238725
0.19356846 0.50045173 0.36815363
0.21312304 0.57979159 0.33351702
0.24632884 0.54482634 0.13919866
0.25172335 0.37510112 0.32712273
0.28868600 0.37931164 0.23478711
0.23021850 0.38166437 0.21656974
0.10035975 0.46391714 0.16101897
0.11107597 0.43980725 0.27334489
0.14911916 0.41758784 0.18767790
0.16404182 0.58627912 0.09155231
0.09468858 0.58563768 0.28244036
0.36708865 0.56127751 0.25488354
0.34939749 0.59982502 0.40547427
0.46360209 0.42365137 0.39675006
0.44164931 0.45853125 0.24773602
0.33378017 0.37476298 0.42811873
0.40464603 0.38953723 0.50779483
0.30407345 0.47761971 0.54247336
0.35139058 0.49229150 0.59787526
0.48484156 0.57067450 0.30468389
0.46698732 0.57838603 0.40984625
0.65121890 0.63874700 0.57570353
0.68940395 0.61907496 0.48987048
0.62534590 0.62367835 0.32355493
0.55854852 0.57003693 0.57773623
0.53712285 0.54186692 0.47371131
0.54404848 0.62900208 0.49354871
0.60435012 0.82488728 0.47318055
0.60713630 0.78016656 0.57574286
0.57295239 0.75039324 0.48773733
0.65654362 0.75026912 0.30927404
0.70058413 0.80039670 0.51800071
0.65748420 0.41571621 0.35458815
0.68530116 0.40049160 0.50640585
0.53926606 0.28796346 0.41387050
0.57298605 0.36255293 0.30122515
0.53852801 0.41368878 0.58270826
0.55912112 0.29511926 0.58769674
0.61730533 0.43236611 0.67759641
0.63798218 0.35515605 0.67621988
0.64033680 0.26746603 0.29851171
0.62513378 0.21823628 0.38367804
position of ions in cartesian coordinates (Angst):
6.15582930 10.57850320 4.64378685
7.70942070 7.96807320 3.92302410
3.80310360 9.14986600 3.16922085
19.65795900 12.74803400 7.53957525
16.76370750 11.58697980 7.58181405
18.15175470 15.49004220 7.54183125
7.77256890 9.83257040 4.02328800
4.75087710 10.74323160 3.43428795
10.51873680 10.82299540 5.16597525
13.18962270 9.52108200 5.16435450
10.95411960 8.47851460 7.03184790
18.47071050 11.46776240 6.83375745
19.57741380 14.47901680 6.86626830
19.38292260 8.41625420 6.77683755
17.43849030 6.38942460 5.71282140
17.27459100 7.29486080 8.62736055
8.14621440 10.47677500 2.54583855
8.97623700 10.23932780 5.08031070
5.47788690 11.25406360 2.01484020
3.69418170 11.96383620 3.85113780
18.37549320 11.63660800 5.19048690
19.07322480 9.97590800 7.18873920
19.45026900 14.26042260 5.21107665
21.00559800 15.31659620 7.09304415
11.56312950 9.56750080 5.79057165
10.06899870 9.22508940 8.31162015
13.84898070 11.11499840 5.25262365
18.02466630 7.36727120 7.03270215
18.35732520 7.68600560 9.93855780
18.46360440 5.13026880 5.13580875
5.80705380 10.00903460 5.52230445
6.39369120 11.59583180 5.00275530
7.38986520 10.89652680 2.08797990
7.55170050 7.50202240 4.90684095
8.66058000 7.58623280 3.52180665
6.90655500 7.63328740 3.24854610
3.01079250 9.27834280 2.41528455
3.33227910 8.79614500 4.10017335
4.47357480 8.35175680 2.81516850
4.92125460 11.72558240 1.37328465
2.84065740 11.71275360 4.23660540
11.01265950 11.22555020 3.82325310
10.48192470 11.99650040 6.08211405
13.90806270 8.47302740 5.95125090
13.24947930 9.17062500 3.71604030
10.01340510 7.49525960 6.42178095
12.13938090 7.79074460 7.61692245
9.12220350 9.55239420 8.13710040
10.54171740 9.84583000 8.96812890
14.54524680 11.41349000 4.57025835
14.00961960 11.56772060 6.14769375
19.53656700 12.77494000 8.63555295
20.68211850 12.38149920 7.34805720
18.76037700 12.47356700 4.85332395
16.75645560 11.40073860 8.66604345
16.11368550 10.83733840 7.10566965
16.32145440 12.58004160 7.40323065
18.13050360 16.49774560 7.09770825
18.21408900 15.60333120 8.63614290
17.18857170 15.00786480 7.31605995
19.69630860 15.00538240 4.63911060
21.01752390 16.00793400 7.77001065
19.72452600 8.31432420 5.31882225
20.55903480 8.00983200 7.59608775
16.17798180 5.75926920 6.20805750
17.18958150 7.25105860 4.51837725
16.15584030 8.27377560 8.74062390
16.77363360 5.90238520 8.81545110
18.51915990 8.64732220 10.16394615
19.13946540 7.10312100 10.14329820
19.21010400 5.34932060 4.47767565
18.75401340 4.36472560 5.75517060
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2382
Maximum index for augmentation-charges 1427 (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) : 0.1448460E+04 (-0.4419470E+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 = 13985.33291140
-Hartree energ DENC = -19503.17111258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78380534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00990763
eigenvalues EBANDS = -1103.34521544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.46024853 eV
energy without entropy = 1448.45034090 energy(sigma->0) = 1448.45694599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224051E+04 (-0.1147104E+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 = 13985.33291140
-Hartree energ DENC = -19503.17111258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78380534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05565921
eigenvalues EBANDS = -2327.44230809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.40890746 eV
energy without entropy = 224.35324825 energy(sigma->0) = 224.39035439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874068E+03 (-0.5842670E+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 = 13985.33291140
-Hartree energ DENC = -19503.17111258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78380534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03312776
eigenvalues EBANDS = -2914.82661534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.99793125 eV
energy without entropy = -363.03105900 energy(sigma->0) = -363.00897383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7050992E+02 (-0.7027998E+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 = 13985.33291140
-Hartree energ DENC = -19503.17111258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78380534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04001357
eigenvalues EBANDS = -2985.34342250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50785259 eV
energy without entropy = -433.54786616 energy(sigma->0) = -433.52119044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582000E+01 (-0.1579367E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2917934 magnetization
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42605E+01
rms(prec ) = 0.44232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -19503.17111258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78380534
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017939
eigenvalues EBANDS = -2986.92558834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08985262 eV
energy without entropy = -435.13003200 energy(sigma->0) = -435.10324575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4603081E+02 (-0.1482162E+02)
number of electron 184.0000014 magnetization
augmentation part 6.3955186 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+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 = 13985.33291140
-Hartree energ DENC = -19932.02079244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11739622
PAW double counting = 10121.03544052 -9975.54769709
entropy T*S EENTRO = 0.05366045
eigenvalues EBANDS = -2532.27166392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05903925 eV
energy without entropy = -389.11269970 energy(sigma->0) = -389.07692607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469068E+01 (-0.1348132E+01)
number of electron 184.0000015 magnetization
augmentation part 6.1040774 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20074.80329413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33050353
PAW double counting = 15009.02188011 -14864.25717079
entropy T*S EENTRO = 0.03744972
eigenvalues EBANDS = -2393.49395706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58997163 eV
energy without entropy = -385.62742134 energy(sigma->0) = -385.60245487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467450E+01 (-0.2197621E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1979022 magnetization
Broyden mixing:
rms(total) = 0.43516E+00 rms(broyden)= 0.43509E+00
rms(prec ) = 0.45469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.2428 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20147.92640917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32906936
PAW double counting = 17227.83009274 -17083.27746448
entropy T*S EENTRO = 0.04389290
eigenvalues EBANDS = -2322.69631960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12252127 eV
energy without entropy = -384.16641417 energy(sigma->0) = -384.13715223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5656557E+00 (-0.1133152E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1756861 magnetization
Broyden mixing:
rms(total) = 0.11500E+00 rms(broyden)= 0.11489E+00
rms(prec ) = 0.13370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.3026 1.0824 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20229.36415548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41383143
PAW double counting = 18876.00131144 -18731.74747627
entropy T*S EENTRO = 0.03779897
eigenvalues EBANDS = -2244.47279267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55686557 eV
energy without entropy = -383.59466455 energy(sigma->0) = -383.56946523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5920176E-01 (-0.1522226E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1600752 magnetization
Broyden mixing:
rms(total) = 0.10180E+00 rms(broyden)= 0.10164E+00
rms(prec ) = 0.11800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.3045 1.1558 0.9502 0.7993 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20250.11461988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03784693
PAW double counting = 18993.11622955 -18848.84216080
entropy T*S EENTRO = 0.04274407
eigenvalues EBANDS = -2224.31232068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49766381 eV
energy without entropy = -383.54040788 energy(sigma->0) = -383.51191184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1636954E-01 (-0.1970043E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1599964 magnetization
Broyden mixing:
rms(total) = 0.78350E-01 rms(broyden)= 0.78158E-01
rms(prec ) = 0.94077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.2094 1.4734 1.0913 1.0913 0.8487 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20257.59956629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17324298
PAW double counting = 18998.60902332 -18854.30575602
entropy T*S EENTRO = 0.04256685
eigenvalues EBANDS = -2216.97542210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48129427 eV
energy without entropy = -383.52386112 energy(sigma->0) = -383.49548322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3148016E-01 (-0.3553647E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1624640 magnetization
Broyden mixing:
rms(total) = 0.59245E-01 rms(broyden)= 0.59192E-01
rms(prec ) = 0.73526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
2.0864 1.8576 1.1690 1.1690 0.9360 0.5053 0.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20273.03720863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40746129
PAW double counting = 18972.15090312 -18827.78503500
entropy T*S EENTRO = 0.05285056
eigenvalues EBANDS = -2201.81340244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44981411 eV
energy without entropy = -383.50266467 energy(sigma->0) = -383.46743096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7850263E-02 (-0.1277503E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1576167 magnetization
Broyden mixing:
rms(total) = 0.82141E-01 rms(broyden)= 0.81937E-01
rms(prec ) = 0.94983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.2941 2.2941 1.0854 1.0854 0.8368 0.8368 0.4550 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20285.07858779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63483956
PAW double counting = 18973.52689747 -18829.13599413
entropy T*S EENTRO = 0.05076267
eigenvalues EBANDS = -2190.01449861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44196385 eV
energy without entropy = -383.49272652 energy(sigma->0) = -383.45888474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1146369E-01 (-0.3898530E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1557696 magnetization
Broyden mixing:
rms(total) = 0.54887E-01 rms(broyden)= 0.54639E-01
rms(prec ) = 0.63929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.3743 2.3743 1.0535 1.0535 0.9843 0.9843 0.5357 0.5357 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20296.14542744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81768622
PAW double counting = 18962.47154274 -18818.05862440
entropy T*S EENTRO = 0.05084503
eigenvalues EBANDS = -2179.14113929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43050016 eV
energy without entropy = -383.48134518 energy(sigma->0) = -383.44744850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8755837E-03 (-0.1144282E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1541010 magnetization
Broyden mixing:
rms(total) = 0.30744E-01 rms(broyden)= 0.30630E-01
rms(prec ) = 0.39650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.5827 2.5827 1.0932 1.0932 0.8784 0.8784 0.8530 0.5386 0.5386 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20302.76396266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90945629
PAW double counting = 18953.17971892 -18808.75836928
entropy T*S EENTRO = 0.05128225
eigenvalues EBANDS = -2172.62236709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42962457 eV
energy without entropy = -383.48090682 energy(sigma->0) = -383.44671866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2007345E-02 (-0.1527770E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1537022 magnetization
Broyden mixing:
rms(total) = 0.28703E-01 rms(broyden)= 0.28582E-01
rms(prec ) = 0.35165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.9287 2.6296 1.2030 1.2030 1.0612 1.0612 0.7715 0.6014 0.6014 0.4537
0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20311.99052125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02435598
PAW double counting = 18938.74938894 -18794.31034999
entropy T*S EENTRO = 0.04848759
eigenvalues EBANDS = -2163.52761018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43163192 eV
energy without entropy = -383.48011951 energy(sigma->0) = -383.44779445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5971568E-02 (-0.5003833E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1527128 magnetization
Broyden mixing:
rms(total) = 0.20058E-01 rms(broyden)= 0.19967E-01
rms(prec ) = 0.25189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
3.4405 2.4979 1.2434 1.2434 1.0373 1.0373 1.0890 0.8836 0.5419 0.5419
0.3707 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20320.54168462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11858277
PAW double counting = 18927.00539001 -18782.55711662
entropy T*S EENTRO = 0.04981220
eigenvalues EBANDS = -2155.08720421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43760349 eV
energy without entropy = -383.48741568 energy(sigma->0) = -383.45420755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7763986E-02 (-0.3410512E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1523988 magnetization
Broyden mixing:
rms(total) = 0.10574E-01 rms(broyden)= 0.10506E-01
rms(prec ) = 0.14180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
3.9592 2.4888 1.4129 1.1514 1.1514 1.1403 1.1403 0.8987 0.8987 0.5400
0.5400 0.3681 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20327.63335797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18116521
PAW double counting = 18917.67609632 -18773.22364068
entropy T*S EENTRO = 0.04919354
eigenvalues EBANDS = -2148.06944088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44536747 eV
energy without entropy = -383.49456101 energy(sigma->0) = -383.46176532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9637296E-02 (-0.2167188E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1518969 magnetization
Broyden mixing:
rms(total) = 0.90990E-02 rms(broyden)= 0.90867E-02
rms(prec ) = 0.11239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
5.1219 2.5222 2.1210 1.2136 1.2136 1.1669 0.9732 0.9732 0.8964 0.8964
0.5402 0.5402 0.3734 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20333.83463381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21744317
PAW double counting = 18907.77069708 -18763.31503457
entropy T*S EENTRO = 0.04910570
eigenvalues EBANDS = -2141.91719932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45500477 eV
energy without entropy = -383.50411047 energy(sigma->0) = -383.47137333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9562369E-02 (-0.1163303E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1515488 magnetization
Broyden mixing:
rms(total) = 0.65128E-02 rms(broyden)= 0.65089E-02
rms(prec ) = 0.76216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
5.7138 2.5875 2.5875 1.3013 1.3013 1.0246 1.0246 1.0525 1.0525 0.9239
0.8286 0.5399 0.5399 0.3722 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20338.53457281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23288574
PAW double counting = 18904.26510963 -18759.80797649
entropy T*S EENTRO = 0.04929532
eigenvalues EBANDS = -2137.24392553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46456714 eV
energy without entropy = -383.51386246 energy(sigma->0) = -383.48099891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6474283E-02 (-0.5218592E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1517363 magnetization
Broyden mixing:
rms(total) = 0.33367E-02 rms(broyden)= 0.33143E-02
rms(prec ) = 0.40660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
6.1584 2.7695 2.5200 1.3548 1.3548 1.1001 1.1001 1.1638 1.0591 1.0591
0.7762 0.7762 0.5404 0.5404 0.3723 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20340.04152193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23109294
PAW double counting = 18909.88271814 -18765.42612330
entropy T*S EENTRO = 0.04930950
eigenvalues EBANDS = -2135.74113377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47104142 eV
energy without entropy = -383.52035092 energy(sigma->0) = -383.48747792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4192427E-02 (-0.2065806E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1518709 magnetization
Broyden mixing:
rms(total) = 0.29144E-02 rms(broyden)= 0.29101E-02
rms(prec ) = 0.34403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
6.7079 3.1030 2.3659 1.6292 1.2974 1.2974 1.0520 1.0520 1.1531 1.1531
0.8678 0.8678 0.7486 0.5402 0.5402 0.2724 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20340.65602191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22396458
PAW double counting = 18913.39087116 -18768.93374088
entropy T*S EENTRO = 0.04943034
eigenvalues EBANDS = -2135.12435412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47523385 eV
energy without entropy = -383.52466418 energy(sigma->0) = -383.49171063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2475832E-02 (-0.8482156E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1518021 magnetization
Broyden mixing:
rms(total) = 0.17383E-02 rms(broyden)= 0.17373E-02
rms(prec ) = 0.21281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
7.2068 3.5041 2.2263 2.2263 1.2682 1.2682 1.0986 1.0986 1.1798 1.1798
0.9892 0.9892 0.8196 0.8196 0.5403 0.5403 0.2724 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.04413221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21921706
PAW double counting = 18914.35394998 -18769.89651726
entropy T*S EENTRO = 0.04940677
eigenvalues EBANDS = -2134.73425101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47770968 eV
energy without entropy = -383.52711645 energy(sigma->0) = -383.49417860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2648191E-02 (-0.1436245E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1516884 magnetization
Broyden mixing:
rms(total) = 0.12991E-02 rms(broyden)= 0.12973E-02
rms(prec ) = 0.15453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
7.5338 3.9207 2.4247 2.4247 1.1933 1.1933 1.2681 1.2681 1.0527 1.0527
1.0444 1.0444 0.8258 0.8258 0.7910 0.5403 0.5403 0.2724 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.31209984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21514548
PAW double counting = 18916.41445983 -18771.95717486
entropy T*S EENTRO = 0.04943083
eigenvalues EBANDS = -2134.46473630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48035787 eV
energy without entropy = -383.52978870 energy(sigma->0) = -383.49683481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8434518E-03 (-0.2416529E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1516296 magnetization
Broyden mixing:
rms(total) = 0.87139E-03 rms(broyden)= 0.87046E-03
rms(prec ) = 0.10314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
7.9229 4.2631 2.5123 2.5123 1.4448 1.4448 1.3477 1.3477 1.0741 1.0741
1.0560 1.0560 1.0587 0.8300 0.8300 0.7867 0.5403 0.5403 0.3723 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.41412940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21363793
PAW double counting = 18916.66882436 -18772.21151923
entropy T*S EENTRO = 0.04938995
eigenvalues EBANDS = -2134.36202192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48120132 eV
energy without entropy = -383.53059127 energy(sigma->0) = -383.49766464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6876414E-03 (-0.3091649E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1516961 magnetization
Broyden mixing:
rms(total) = 0.76097E-03 rms(broyden)= 0.75704E-03
rms(prec ) = 0.85855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
8.1099 4.7432 2.5716 2.5716 1.4567 1.3593 1.3593 1.2579 1.2579 1.0801
1.0801 1.0461 1.0461 0.9148 0.9148 0.7978 0.7978 0.5403 0.5403 0.2724
0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.47827339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21236159
PAW double counting = 18915.76101546 -18771.30358427
entropy T*S EENTRO = 0.04931907
eigenvalues EBANDS = -2134.29734441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48188896 eV
energy without entropy = -383.53120804 energy(sigma->0) = -383.49832865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2408542E-03 (-0.5541394E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1516712 magnetization
Broyden mixing:
rms(total) = 0.51142E-03 rms(broyden)= 0.51127E-03
rms(prec ) = 0.58175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
8.2884 4.9390 2.6329 2.6329 1.3298 1.3298 1.4896 1.4896 1.2083 1.2083
1.1023 1.1023 1.0322 1.0322 0.9760 0.8507 0.8507 0.7754 0.5403 0.5403
0.2724 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.50494473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21254964
PAW double counting = 18915.53522134 -18771.07798029
entropy T*S EENTRO = 0.04933704
eigenvalues EBANDS = -2134.27092981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48212982 eV
energy without entropy = -383.53146686 energy(sigma->0) = -383.49857550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1284085E-03 (-0.8531049E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1515976 magnetization
Broyden mixing:
rms(total) = 0.37510E-03 rms(broyden)= 0.37336E-03
rms(prec ) = 0.42058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
8.3681 5.3867 2.6828 2.6828 1.7392 1.7392 1.2203 1.2203 1.1130 1.1130
1.0271 1.0271 1.1070 1.1070 1.1109 0.5403 0.5403 0.8459 0.8459 0.8666
0.7889 0.2724 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.52835878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21269068
PAW double counting = 18915.31025508 -18770.85308162
entropy T*S EENTRO = 0.04937356
eigenvalues EBANDS = -2134.24775415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48225823 eV
energy without entropy = -383.53163178 energy(sigma->0) = -383.49871608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7680572E-04 (-0.2045510E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1516039 magnetization
Broyden mixing:
rms(total) = 0.23142E-03 rms(broyden)= 0.23126E-03
rms(prec ) = 0.26269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
8.5595 5.5805 2.9589 2.5040 2.2971 1.5686 1.5686 1.1411 1.1411 1.2701
1.2701 1.0385 1.0385 1.0774 1.0774 0.5403 0.5403 0.2724 0.3723 0.8516
0.8516 0.8991 0.8991 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.53171127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21246642
PAW double counting = 18915.21972423 -18770.76250719
entropy T*S EENTRO = 0.04935661
eigenvalues EBANDS = -2134.24428083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48233503 eV
energy without entropy = -383.53169164 energy(sigma->0) = -383.49878724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6864679E-04 (-0.3103999E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1516377 magnetization
Broyden mixing:
rms(total) = 0.15621E-03 rms(broyden)= 0.15589E-03
rms(prec ) = 0.17935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
8.6462 5.9673 3.3785 2.5266 2.2036 2.2036 1.4950 1.2344 1.2344 1.0672
1.0672 1.0518 1.0518 0.2724 0.5403 0.5403 0.3723 1.2198 1.0466 1.0466
0.8568 0.8568 0.9148 0.9148 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.54638172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21252608
PAW double counting = 18915.15261162 -18770.69535244
entropy T*S EENTRO = 0.04935107
eigenvalues EBANDS = -2134.22977529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48240368 eV
energy without entropy = -383.53175475 energy(sigma->0) = -383.49885404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3502432E-04 (-0.1342045E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1516389 magnetization
Broyden mixing:
rms(total) = 0.10053E-03 rms(broyden)= 0.10019E-03
rms(prec ) = 0.11233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
8.7351 6.2538 3.8935 2.5161 2.5161 1.7968 1.7968 1.2929 1.2929 1.0668
1.0668 1.0694 1.0694 1.2764 1.0769 1.0769 0.2724 0.5403 0.5403 0.3723
0.9225 0.9225 0.8602 0.8602 0.9055 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.55125755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21248686
PAW double counting = 18915.18448224 -18770.72722127
entropy T*S EENTRO = 0.04935741
eigenvalues EBANDS = -2134.22490338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48243870 eV
energy without entropy = -383.53179611 energy(sigma->0) = -383.49889117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1581320E-04 (-0.6685621E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1516379 magnetization
Broyden mixing:
rms(total) = 0.61540E-04 rms(broyden)= 0.61454E-04
rms(prec ) = 0.70370E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
8.7603 6.6268 4.2075 2.5723 2.5723 1.9553 1.9553 1.4784 1.0973 1.0973
1.2173 1.2173 1.0594 1.0594 1.2137 0.2724 0.5403 0.5403 0.3723 1.0497
1.0497 1.0108 0.8699 0.8699 0.8465 0.8465 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.55593837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21253966
PAW double counting = 18915.20342531 -18770.74616866
entropy T*S EENTRO = 0.04935547
eigenvalues EBANDS = -2134.22028492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48245452 eV
energy without entropy = -383.53180999 energy(sigma->0) = -383.49890634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8589166E-05 (-0.5756912E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1516379 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13985.33291140
-Hartree energ DENC = -20341.55866912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21260344
PAW double counting = 18915.18085718 -18770.72362414
entropy T*S EENTRO = 0.04935868
eigenvalues EBANDS = -2134.21760613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48246311 eV
energy without entropy = -383.53182178 energy(sigma->0) = -383.49891600
--------------------------------------------------------------------------------------------------------
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 -57.5855 2 -57.4160 3 -57.9650 4 -57.6543 5 -57.5803
6 -58.0275 7 -93.0723 8 -93.5166 9 -93.0619 10 -92.7960
11 -92.7844 12 -93.1843 13 -93.5802 14 -93.1397 15 -92.7905
16 -92.8801 17 -79.3732 18 -79.7275 19 -80.4227 20 -80.2482
21 -79.5094 22 -79.8233 23 -80.5051 24 -80.2779 25 -71.9866
26 -72.2309 27 -72.2686 28 -71.9596 29 -72.1774 30 -72.3176
31 -41.7063 32 -41.6128 33 -43.4401 34 -41.2136 35 -41.1686
36 -41.2726 37 -41.7616 38 -41.7941 39 -41.7282 40 -44.7345
41 -44.6850 42 -39.7808 43 -39.7631 44 -39.7181 45 -39.7925
46 -39.7156 47 -39.8175 48 -42.9314 49 -42.9202 50 -42.9075
51 -42.9962 52 -41.7782 53 -41.6874 54 -43.5432 55 -41.3919
56 -41.3305 57 -41.4634 58 -41.8138 59 -41.8466 60 -41.7961
61 -44.8195 62 -44.7380 63 -39.8605 64 -39.8550 65 -39.8071
66 -39.7592 67 -39.8277 68 -39.8635 69 -43.0990 70 -43.1522
71 -43.0073 72 -42.9517
E-fermi : -5.2000 XC(G=0): -1.0369 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0605 2.00000
2 -24.9978 2.00000
3 -24.5017 2.00000
4 -24.4486 2.00000
5 -24.1646 2.00000
6 -24.0697 2.00000
7 -23.6565 2.00000
8 -23.5415 2.00000
9 -20.5306 2.00000
10 -20.5203 2.00000
11 -20.3670 2.00000
12 -20.3285 2.00000
13 -19.5973 2.00000
14 -19.5430 2.00000
15 -17.2976 2.00000
16 -17.2251 2.00000
17 -16.8103 2.00000
18 -16.6990 2.00000
19 -16.4094 2.00000
20 -16.2735 2.00000
21 -13.7186 2.00000
22 -13.5932 2.00000
23 -13.3766 2.00000
24 -13.2437 2.00000
25 -12.8125 2.00000
26 -12.7738 2.00000
27 -12.5561 2.00000
28 -12.5066 2.00000
29 -12.2752 2.00000
30 -12.1563 2.00000
31 -11.7103 2.00000
32 -11.6407 2.00000
33 -11.5293 2.00000
34 -11.3726 2.00000
35 -11.3525 2.00000
36 -11.3020 2.00000
37 -10.5588 2.00000
38 -10.5275 2.00000
39 -10.2418 2.00000
40 -10.1783 2.00000
41 -10.0091 2.00000
42 -9.9237 2.00000
43 -9.8526 2.00000
44 -9.7833 2.00000
45 -9.6614 2.00000
46 -9.6359 2.00000
47 -9.5536 2.00000
48 -9.4986 2.00000
49 -9.4627 2.00000
50 -9.3837 2.00000
51 -9.2844 2.00000
52 -9.1751 2.00000
53 -9.1509 2.00000
54 -9.0963 2.00000
55 -9.0786 2.00000
56 -8.9518 2.00000
57 -8.7985 2.00000
58 -8.7230 2.00000
59 -8.6434 2.00000
60 -8.6427 2.00000
61 -8.4810 2.00000
62 -8.4463 2.00000
63 -8.2391 2.00000
64 -8.1981 2.00000
65 -8.1129 2.00000
66 -8.0787 2.00000
67 -7.9398 2.00000
68 -7.9277 2.00000
69 -7.8588 2.00000
70 -7.7922 2.00000
71 -7.5509 2.00000
72 -7.4754 2.00000
73 -7.4336 2.00000
74 -7.3522 2.00000
75 -7.2060 2.00000
76 -7.0941 2.00000
77 -7.0707 2.00000
78 -7.0333 2.00000
79 -6.8783 2.00000
80 -6.8601 2.00000
81 -6.7680 2.00000
82 -6.7348 2.00000
83 -6.6963 2.00000
84 -6.5734 2.00000
85 -6.1056 2.00000
86 -6.0566 2.00000
87 -5.9578 2.00000
88 -5.9037 2.00001
89 -5.4090 2.05841
90 -5.3901 2.03838
91 -5.3664 1.99560
92 -5.3366 1.90760
93 -0.8306 -0.00000
94 -0.7659 -0.00000
95 -0.3738 -0.00000
96 -0.3392 -0.00000
97 -0.2031 -0.00000
98 -0.1072 -0.00000
99 -0.0571 -0.00000
100 -0.0390 -0.00000
101 0.1448 0.00000
102 0.2416 0.00000
103 0.2854 0.00000
104 0.3324 0.00000
105 0.3736 0.00000
106 0.4082 0.00000
107 0.5101 0.00000
108 0.5216 0.00000
109 0.5447 0.00000
110 0.6028 0.00000
111 0.6310 0.00000
112 0.6589 0.00000
113 0.6733 0.00000
114 0.6994 0.00000
115 0.7500 0.00000
116 0.7663 0.00000
117 0.8032 0.00000
118 0.8142 0.00000
119 0.8321 0.00000
120 0.8447 0.00000
121 0.9063 0.00000
122 0.9207 0.00000
123 0.9258 0.00000
124 1.0412 0.00000
125 1.0513 0.00000
126 1.0823 0.00000
127 1.0934 0.00000
128 1.1129 0.00000
129 1.1510 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.100 0.203 -0.036 0.015 0.032 -0.006
-3.073 1.330 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5033.03348 3712.21698 5240.06965 605.55427 -444.17842 1361.60631
Hartree 7027.23450 5837.51061 7476.81287 509.52492 -375.02067 1319.95149
E(xc) -723.87480 -724.10299 -723.90705 0.28546 -0.30101 -0.10594
Local -14052.13892-11537.56860-14684.39918 -1107.91265 798.06004 -2684.16821
n-local -65.78235 -63.09963 -64.93719 -0.26563 -0.09414 -1.62954
augment 11.00374 10.21130 10.08786 -0.33051 1.44878 -0.01330
Kinetic 2746.78851 2741.85391 2721.83518 -7.12436 20.37293 4.34747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9731020 -10.2156687 -11.6751119 -0.2684855 0.2875138 -0.0117316
in kB -1.9534284 -1.8185903 -2.0784000 -0.0477957 0.0511831 -0.0020885
external PRESSURE = -1.9501395 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
-----------------------------------------------------------------------------------------------
0.940E+02 -.318E+02 -.106E+03 -.929E+02 0.304E+02 0.103E+03 -.110E+01 0.136E+01 0.334E+01 0.335E-04 -.329E-04 0.792E-04
0.539E+02 0.182E+03 0.262E+02 -.536E+02 -.179E+03 -.259E+02 -.317E+00 -.303E+01 -.314E+00 0.797E-04 -.237E-04 0.293E-04
0.151E+03 0.112E+03 0.245E+02 -.149E+03 -.109E+03 -.242E+02 -.168E+01 -.257E+01 -.274E+00 0.228E-04 0.232E-04 0.207E-04
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0.829E+02 -.545E+02 -.905E+02 -.800E+02 0.540E+02 0.894E+02 -.292E+01 0.531E+00 0.116E+01 -.613E-04 0.413E-04 0.432E-04
0.551E+02 -.148E+03 -.634E+02 -.528E+02 0.146E+03 0.621E+02 -.222E+01 0.166E+01 0.122E+01 -.147E-04 -.725E-04 0.712E-04
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0.794E+02 0.108E+03 -.100E+03 -.810E+02 -.109E+03 0.102E+03 0.205E+01 0.424E+00 -.139E+01 -.108E-03 0.663E-05 0.104E-03
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0.684E+02 -.560E+02 -.102E+03 -.751E+02 0.530E+02 0.119E+03 0.672E+01 0.303E+01 -.174E+02 0.155E-03 -.112E-03 0.196E-03
0.602E+02 -.110E+03 0.243E+03 -.265E+02 0.101E+03 -.242E+03 -.338E+02 0.927E+01 -.120E+01 0.201E-04 -.118E-03 -.185E-04
0.228E+03 -.228E+03 -.535E+02 -.213E+03 0.262E+03 0.455E+02 -.159E+02 -.333E+02 0.803E+01 -.294E-04 -.258E-03 0.157E-03
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-.139E+02 0.474E+02 -.743E+01 0.138E+02 -.489E+02 0.799E+01 0.627E-01 0.143E+01 -.534E+00 0.224E-04 0.170E-04 0.654E-04
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-.333E+02 0.125E+03 -.333E+00 0.324E+02 -.125E+03 0.755E+00 0.836E+00 0.707E+00 -.110E+00 -.260E-04 0.321E-04 -.344E-04
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0.430E+02 0.275E+02 -.719E+02 -.446E+02 -.302E+02 0.762E+02 0.163E+01 0.269E+01 -.422E+01 0.286E-05 0.321E-05 0.215E-04
0.794E+01 -.739E+02 -.424E+02 -.681E+01 0.787E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 0.977E-05 -.162E-04 0.250E-04
0.444E+02 -.480E+02 0.772E+02 -.506E+02 0.515E+02 -.811E+02 0.612E+01 -.351E+01 0.395E+01 0.134E-04 -.982E-05 -.762E-05
0.258E+02 0.632E+02 -.495E+02 -.265E+02 -.655E+02 0.543E+02 0.732E+00 0.233E+01 -.481E+01 0.214E-04 -.308E-05 0.826E-05
-.371E+02 0.599E+02 0.335E+02 0.418E+02 -.618E+02 -.355E+02 -.465E+01 0.190E+01 0.196E+01 0.230E-04 -.955E-05 0.779E-05
0.486E+02 0.580E+02 0.412E+02 -.525E+02 -.596E+02 -.445E+02 0.386E+01 0.168E+01 0.329E+01 0.159E-04 -.119E-04 -.222E-05
0.709E+02 0.141E+02 0.470E+02 -.748E+02 -.136E+02 -.507E+02 0.386E+01 -.571E+00 0.368E+01 -.140E-04 0.552E-05 -.179E-04
0.560E+02 0.405E+02 -.474E+02 -.583E+02 -.423E+02 0.519E+02 0.229E+01 0.178E+01 -.449E+01 -.848E-05 0.816E-06 0.377E-04
0.227E+01 0.677E+02 0.276E+02 0.964E+00 -.717E+02 -.293E+02 -.324E+01 0.394E+01 0.175E+01 0.212E-04 -.128E-04 -.753E-05
0.636E+02 -.609E+02 0.924E+02 -.681E+02 0.649E+02 -.980E+02 0.456E+01 -.407E+01 0.557E+01 0.169E-05 -.132E-04 -.203E-04
0.112E+03 0.633E+00 -.446E+02 -.120E+03 -.252E+01 0.479E+02 0.736E+01 0.190E+01 -.331E+01 -.112E-03 -.560E-04 0.778E-04
-.133E+02 -.346E+02 0.482E+02 0.144E+02 0.355E+02 -.512E+02 -.103E+01 -.878E+00 0.287E+01 0.180E-04 -.249E-04 0.303E-04
0.710E+01 -.625E+02 -.271E+02 -.717E+01 0.650E+02 0.290E+02 0.648E-01 -.246E+01 -.191E+01 0.164E-04 -.384E-04 0.498E-05
-.154E+02 0.412E+02 -.842E+01 0.169E+02 -.434E+02 0.100E+02 -.149E+01 0.215E+01 -.160E+01 -.563E-04 0.161E-04 -.855E-05
-.797E+01 0.228E+02 0.556E+02 0.807E+01 -.236E+02 -.587E+02 -.114E+00 0.741E+00 0.300E+01 -.237E-04 0.133E-04 0.239E-04
0.250E+02 0.597E+02 -.131E+01 -.269E+02 -.617E+02 0.535E-01 0.194E+01 0.204E+01 0.126E+01 0.273E-04 0.293E-04 -.128E-04
-.179E+02 0.436E+02 -.310E+02 0.204E+02 -.450E+02 0.323E+02 -.247E+01 0.147E+01 -.123E+01 -.185E-04 0.312E-04 -.378E-04
0.854E+02 -.189E+02 -.253E+02 -.922E+02 0.211E+02 0.241E+02 0.675E+01 -.223E+01 0.119E+01 0.148E-04 0.644E-05 -.176E-04
-.186E+02 -.439E+02 -.778E+02 0.219E+02 0.481E+02 0.825E+02 -.330E+01 -.426E+01 -.467E+01 0.712E-05 0.665E-05 -.240E-04
-.441E+02 -.383E+02 0.673E+02 0.488E+02 0.404E+02 -.721E+02 -.483E+01 -.214E+01 0.484E+01 -.608E-04 -.172E-04 0.208E-04
-.295E+01 -.547E+02 -.595E+02 0.402E+01 0.580E+02 0.659E+02 -.107E+01 -.328E+01 -.635E+01 -.459E-04 -.337E-04 -.471E-04
-.202E+02 -.101E+02 -.856E+02 0.196E+02 0.102E+02 0.909E+02 0.541E+00 -.831E-01 -.524E+01 -.838E-05 0.502E-05 0.187E-04
-.932E+02 0.159E+02 -.738E+01 0.981E+02 -.177E+02 0.651E+01 -.491E+01 0.178E+01 0.868E+00 -.724E-05 -.127E-04 -.243E-05
-.366E+02 -.616E+02 0.749E+02 0.397E+02 0.683E+02 -.779E+02 -.309E+01 -.678E+01 0.296E+01 0.130E-04 0.258E-04 -.363E-04
0.157E+02 -.418E+01 -.807E+02 -.158E+02 0.324E+01 0.860E+02 0.904E-01 0.932E+00 -.530E+01 -.174E-04 0.119E-04 0.221E-04
0.442E+02 0.257E+02 0.615E+01 -.474E+02 -.294E+02 -.847E+01 0.320E+01 0.370E+01 0.233E+01 -.285E-04 0.681E-05 0.257E-05
0.418E+02 -.638E+02 -.932E+01 -.440E+02 0.686E+02 0.847E+01 0.217E+01 -.478E+01 0.850E+00 -.207E-04 0.497E-05 0.117E-04
0.113E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.162E+02 0.159E+00 -.492E+01 0.215E+01 -.614E-05 0.268E-05 0.349E-05
0.441E+01 -.352E+02 -.734E+02 -.417E+01 0.358E+02 0.787E+02 -.232E+00 -.571E+00 -.532E+01 -.368E-05 -.979E-05 0.681E-04
0.624E+02 -.143E+02 -.526E+00 -.671E+02 0.120E+02 -.567E+00 0.474E+01 0.232E+01 0.109E+01 -.383E-04 -.296E-04 0.712E-05
-.357E+02 -.882E+02 0.869E+02 0.378E+02 0.944E+02 -.919E+02 -.209E+01 -.623E+01 0.505E+01 0.921E-06 -.568E-05 -.415E-04
-.370E+02 -.896E+02 -.719E+02 0.374E+02 0.957E+02 0.777E+02 -.351E+00 -.601E+01 -.578E+01 -.198E-04 0.709E-04 0.111E-03
-.458E+02 0.148E+02 0.511E+02 0.465E+02 -.150E+02 -.539E+02 -.701E+00 0.156E+00 0.295E+01 0.306E-04 0.218E-04 -.140E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.264E+02 0.208E+02 -.245E+01 0.840E+00 -.171E+01 0.285E-04 0.119E-04 -.350E-05
0.380E+02 0.427E+02 -.475E+00 -.406E+02 -.440E+02 0.144E+01 0.262E+01 0.131E+01 -.971E+00 -.449E-04 -.306E-05 0.387E-05
0.758E+01 0.687E+00 0.517E+02 -.811E+01 0.106E+01 -.541E+02 0.542E+00 -.178E+01 0.247E+01 -.221E-04 0.209E-04 -.206E-04
0.384E+02 -.289E+01 -.272E+02 -.408E+02 0.492E+01 0.274E+02 0.234E+01 -.201E+01 -.245E+00 -.333E-04 0.132E-04 0.368E-05
0.186E+02 0.565E+02 -.250E+02 -.197E+02 -.594E+02 0.254E+02 0.107E+01 0.287E+01 -.418E+00 -.190E-04 -.688E-05 -.687E-05
-.256E+02 -.595E+02 -.553E+02 0.269E+02 0.674E+02 0.573E+02 -.114E+01 -.728E+01 -.177E+01 0.362E-06 0.166E-04 -.256E-06
-.755E+02 0.588E+02 -.457E+02 0.822E+02 -.637E+02 0.475E+02 -.596E+01 0.454E+01 -.165E+01 0.710E-05 0.699E-05 -.872E-05
-.701E+02 0.116E+02 0.642E+02 0.752E+02 -.101E+02 -.689E+02 -.517E+01 -.150E+01 0.470E+01 0.481E-04 0.309E-04 -.326E-04
-.344E+02 0.826E+02 -.323E+02 0.362E+02 -.876E+02 0.363E+02 -.190E+01 0.526E+01 -.415E+01 0.130E-04 -.265E-04 0.417E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.595E+02 -.340E+02 -.256E-12 -.711E-13 -.568E-13 -.390E+02 0.594E+02 0.340E+02 -.144E-03 -.410E-03 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15583 10.57850 4.64379 0.030907 -0.010968 0.012673
7.70942 7.96807 3.92302 0.000462 0.010450 -0.000995
3.80310 9.14987 3.16922 -0.006405 -0.007379 -0.003220
19.65796 12.74803 7.53958 -0.001990 -0.003308 0.000044
16.76371 11.58698 7.58181 -0.030216 0.006726 -0.000623
18.15175 15.49004 7.54183 0.001848 -0.003372 -0.011152
7.77257 9.83257 4.02329 -0.028276 -0.034967 -0.072230
4.75088 10.74323 3.43429 0.006392 -0.019822 0.003026
10.51874 10.82300 5.16598 -0.022372 -0.052750 0.009272
13.18962 9.52108 5.16435 -0.011751 0.048789 0.031192
10.95412 8.47851 7.03185 -0.017704 -0.003865 -0.034074
18.47071 11.46776 6.83376 0.025194 0.026264 -0.000638
19.57741 14.47902 6.86627 0.074859 0.090273 0.052208
19.38292 8.41625 6.77684 0.050620 -0.011296 -0.169223
17.43849 6.38942 5.71282 -0.224997 0.032119 -0.211937
17.27459 7.29486 8.62736 0.451194 0.073272 0.377080
8.14621 10.47678 2.54584 0.057610 -0.025006 0.049135
8.97624 10.23933 5.08031 0.021165 0.026858 0.024621
5.47789 11.25406 2.01484 -0.029262 0.057596 -0.049634
3.69418 11.96384 3.85114 -0.036229 0.009677 0.009706
18.37549 11.63661 5.19049 0.012219 0.019935 -0.012780
19.07322 9.97591 7.18874 -0.029353 -0.001207 0.032164
19.45027 14.26042 5.21108 -0.005791 0.018346 -0.055510
21.00560 15.31660 7.09304 -0.068818 -0.103487 -0.067097
11.56313 9.56750 5.79057 -0.019383 -0.048147 0.030316
10.06900 9.22509 8.31162 0.088553 0.050243 0.049989
13.84898 11.11500 5.25262 0.077446 0.014102 -0.121755
18.02467 7.36727 7.03270 -0.007203 0.108140 0.310876
18.35733 7.68601 9.93856 -1.302987 -0.306261 -0.833961
18.46360 5.13027 5.13581 0.263951 -0.372549 0.162119
5.80705 10.00903 5.52230 0.000540 0.004540 0.015718
6.39369 11.59583 5.00276 -0.010680 0.003419 -0.001058
7.38987 10.89653 2.08798 -0.050470 0.005504 -0.015781
7.55170 7.50202 4.90684 -0.007558 0.009271 0.012205
8.66058 7.58623 3.52181 -0.000083 -0.003740 -0.005799
6.90655 7.63329 3.24855 -0.000055 -0.008682 -0.001290
3.01079 9.27834 2.41528 0.002594 -0.003953 0.006941
3.33228 8.79615 4.10017 0.000632 0.001385 -0.006107
4.47357 8.35176 2.81517 -0.007579 0.007373 0.005441
4.92125 11.72558 1.37328 0.031260 -0.029625 0.037331
2.84066 11.71275 4.23661 0.021760 0.005905 -0.011374
11.01266 11.22555 3.82325 0.017978 0.019424 -0.052521
10.48192 11.99650 6.08211 -0.012218 0.031308 0.030715
13.90806 8.47303 5.95125 0.019401 -0.025582 0.015392
13.24948 9.17063 3.71604 -0.010580 -0.011685 -0.040966
10.01341 7.49526 6.42178 0.003838 -0.004116 -0.000019
12.13938 7.79074 7.61692 -0.008104 0.018843 0.004576
9.12220 9.55239 8.13710 -0.042775 0.001385 -0.012918
10.54172 9.84583 8.96813 -0.030848 -0.049741 -0.047572
14.54525 11.41349 4.57026 -0.049077 -0.034839 0.035869
14.00962 11.56772 6.14769 0.000853 0.022649 0.067863
19.53657 12.77494 8.63555 0.014199 0.014462 0.022247
20.68212 12.38150 7.34806 0.000782 -0.012057 -0.001612
18.76038 12.47357 4.85332 -0.021207 -0.022700 0.022078
16.75646 11.40074 8.66604 0.033050 -0.004381 -0.002830
16.11369 10.83734 7.10567 -0.025626 -0.007322 0.012313
16.32145 12.58004 7.40323 0.007074 -0.012968 -0.000030
18.13050 16.49775 7.09771 -0.002001 -0.011423 0.007541
18.21409 15.60333 8.63614 0.008858 -0.003437 -0.019986
17.18857 15.00786 7.31606 -0.000359 0.004217 0.001895
19.69631 15.00538 4.63911 -0.006327 -0.022143 0.021321
21.01752 16.00793 7.77001 -0.000452 0.057528 0.055690
19.72453 8.31432 5.31882 0.001997 0.008514 0.087493
20.55903 8.00983 7.59609 0.006242 -0.012768 0.015666
16.17798 5.75927 6.20806 0.033455 0.011334 -0.002546
17.18958 7.25106 4.51838 0.010173 -0.027275 0.045527
16.15584 8.27378 8.74062 -0.015839 0.018229 -0.022861
16.77363 5.90239 8.81545 0.006848 0.007966 -0.010799
18.51916 8.64732 10.16395 0.200198 0.640059 0.202107
19.13947 7.10312 10.14330 0.743176 -0.440440 0.211695
19.21010 5.34932 4.47768 -0.056818 0.007268 0.021220
18.75401 4.36473 5.75517 -0.125934 0.259887 -0.212365
-----------------------------------------------------------------------------------
total drift: -0.024063 -0.024618 0.029191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4824631054 eV
energy without entropy= -383.5318217832 energy(sigma->0) = -383.49891600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.266 1.906
10 0.679 0.985 0.239 1.903
11 0.679 0.980 0.234 1.893
12 0.666 0.961 0.336 1.962
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.275 1.914
15 0.679 0.985 0.240 1.904
16 0.678 0.970 0.228 1.876
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.232 0.014 3.210
27 0.964 2.235 0.014 3.213
28 0.975 2.198 0.006 3.179
29 0.960 2.253 0.015 3.228
30 0.965 2.228 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
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 0.153 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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 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 0.152
69 0.165 0.004 0.000 0.170
70 0.167 0.004 0.000 0.171
71 0.160 0.004 0.000 0.165
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 689.692
User time (sec): 611.696
System time (sec): 77.996
Elapsed time (sec): 692.630
Maximum memory used (kb): 1302760.
Average memory used (kb): N/A
Minor page faults: 385611
Major page faults: 0
Voluntary context switches: 12834