iterations/neb0_image05_iter55_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:35:05
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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.266 0.396 0.277- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.136 0.455 0.226- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.641 0.488- 53 1.10 52 1.11 12 1.84 13 1.87
5 0.560 0.582 0.512- 55 1.10 56 1.11 57 1.14 12 1.85
6 0.596 0.776 0.487- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.268 0.490 0.283- 18 1.63 17 1.65 2 1.87 1 1.88
8 0.168 0.535 0.244- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.359 0.540 0.358- 42 1.47 43 1.50 18 1.66 25 1.75
10 0.444 0.472 0.347- 44 1.48 45 1.52 25 1.74 27 1.75
11 0.373 0.421 0.483- 46 1.48 47 1.50 26 1.73 25 1.74
12 0.612 0.578 0.447- 21 1.65 22 1.66 4 1.84 5 1.85
13 0.645 0.727 0.442- 24 1.66 23 1.68 4 1.87 6 1.88
14 0.637 0.422 0.436- 63 1.47 64 1.50 22 1.65 28 1.73
15 0.571 0.321 0.364- 66 1.46 65 1.49 30 1.71 28 1.82
16 0.567 0.365 0.560- 68 1.47 67 1.51 28 1.74 29 1.76
17 0.281 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.354- 7 1.63 9 1.66
19 0.192 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.595 0.273- 41 0.97 8 1.67
21 0.599 0.586 0.340- 54 0.97 12 1.65
22 0.630 0.501 0.465- 14 1.65 12 1.66
23 0.640 0.715 0.332- 61 0.97 13 1.68
24 0.692 0.771 0.456- 62 0.98 13 1.66
25 0.392 0.474 0.399- 11 1.74 10 1.74 9 1.75
26 0.345 0.459 0.569- 49 1.02 48 1.02 11 1.73
27 0.454 0.558 0.335- 51 1.01 50 1.07 10 1.75
28 0.592 0.372 0.456- 14 1.73 16 1.74 15 1.82
29 0.603 0.386 0.648- 69 0.98 70 0.98 16 1.76
30 0.605 0.258 0.327- 72 1.03 71 1.04 15 1.71
31 0.203 0.499 0.383- 1 1.10
32 0.223 0.578 0.348- 1 1.10
33 0.256 0.543 0.154- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.239 0.380 0.232- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.121 0.438 0.288- 3 1.10
39 0.158 0.415 0.203- 3 1.10
40 0.173 0.585 0.107- 19 0.97
41 0.104 0.582 0.299- 20 0.97
42 0.375 0.559 0.270- 9 1.47
43 0.359 0.598 0.421- 9 1.50
44 0.473 0.431 0.405- 10 1.48
45 0.447 0.443 0.254- 10 1.52
46 0.342 0.371 0.445- 11 1.48
47 0.414 0.388 0.522- 11 1.50
48 0.313 0.476 0.558- 26 1.02
49 0.360 0.491 0.613- 26 1.02
50 0.488 0.564 0.313- 27 1.07
51 0.451 0.583 0.393- 27 1.01
52 0.646 0.642 0.560- 4 1.11
53 0.687 0.626 0.477- 4 1.10
54 0.614 0.624 0.311- 21 0.97
55 0.561 0.581 0.585- 5 1.10
56 0.545 0.535 0.488- 5 1.11
57 0.539 0.626 0.489- 5 1.14
58 0.595 0.827 0.458- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.564 0.752 0.472- 6 1.10
61 0.647 0.752 0.292- 23 0.97
62 0.692 0.804 0.503- 24 0.98
63 0.648 0.417 0.340- 14 1.47
64 0.677 0.401 0.492- 14 1.50
65 0.530 0.290 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.46
67 0.529 0.415 0.569- 16 1.51
68 0.550 0.297 0.572- 16 1.47
69 0.608 0.434 0.663- 29 0.98
70 0.629 0.357 0.661- 29 0.98
71 0.631 0.269 0.282- 30 1.04
72 0.615 0.219 0.367- 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)
0.214483300 0.527073130 0.323854520
0.266217300 0.396221870 0.276833600
0.136283320 0.455385030 0.225918220
0.652142450 0.640847710 0.487564730
0.559907300 0.581632630 0.512368940
0.596434540 0.776022950 0.487186970
0.268445390 0.489590330 0.283280280
0.167856780 0.535030350 0.243612550
0.358733730 0.539686640 0.358449210
0.443837400 0.472216430 0.347422090
0.373449280 0.421175210 0.482948070
0.611999500 0.577901770 0.447095980
0.645007440 0.727116740 0.442116480
0.637487910 0.422092740 0.435825560
0.571239900 0.320934130 0.363738570
0.566535340 0.365477980 0.559889100
0.280680860 0.519688900 0.183473520
0.306639650 0.511649310 0.354263660
0.191744850 0.562322120 0.149267190
0.132204890 0.595295470 0.273168920
0.599401810 0.586042030 0.340413890
0.630089780 0.500624760 0.465265670
0.639620420 0.715201710 0.331855010
0.691821670 0.770535980 0.455763630
0.391758380 0.474003520 0.398581510
0.344790400 0.459414760 0.569429720
0.454422880 0.557850470 0.334759950
0.591812360 0.371802090 0.455978340
0.603094040 0.386364700 0.647707780
0.605278380 0.258163010 0.327341980
0.203054780 0.498853130 0.382583470
0.222805880 0.577852760 0.347505070
0.255969030 0.542815330 0.153507390
0.260799600 0.372658490 0.342289870
0.297887620 0.376752140 0.249998220
0.239486910 0.379785980 0.231750530
0.109876690 0.462239320 0.176103760
0.120649860 0.438459180 0.288254360
0.158190200 0.414965910 0.202597690
0.172856090 0.584988880 0.106776910
0.103968050 0.581943400 0.298505490
0.374751470 0.559258440 0.269638960
0.358789970 0.597718350 0.421357330
0.473151620 0.430876850 0.404672810
0.446990030 0.443471290 0.253591820
0.342179940 0.371343900 0.445272280
0.413578260 0.387834330 0.522422270
0.313077850 0.476275170 0.557988490
0.360356530 0.490804140 0.612878210
0.487981240 0.564308610 0.312636770
0.450672130 0.582671250 0.392607800
0.645656870 0.641980800 0.560322750
0.687108790 0.626195600 0.477162470
0.613739320 0.623737530 0.311037760
0.561115760 0.581170810 0.585392330
0.544789840 0.534663330 0.487887550
0.538712910 0.625787620 0.489341410
0.595248600 0.826608910 0.457832050
0.598248810 0.782110850 0.560208850
0.564113870 0.752196880 0.472355910
0.647248410 0.751995270 0.292428320
0.692023440 0.803875980 0.503283580
0.648151690 0.417488210 0.340484510
0.676612240 0.401469430 0.491826960
0.529993740 0.289551180 0.399554090
0.563589450 0.364088880 0.287081220
0.528884040 0.415403680 0.569465650
0.549824470 0.297044200 0.572255370
0.607647680 0.433619520 0.662896220
0.628560560 0.356980910 0.661071590
0.630755910 0.269173680 0.282473910
0.615156330 0.218918290 0.367130570
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)
0.21448330 0.52707313 0.32385452
0.26621730 0.39622187 0.27683360
0.13628332 0.45538503 0.22591822
0.65214245 0.64084771 0.48756473
0.55990730 0.58163263 0.51236894
0.59643454 0.77602295 0.48718697
0.26844539 0.48959033 0.28328028
0.16785678 0.53503035 0.24361255
0.35873373 0.53968664 0.35844921
0.44383740 0.47221643 0.34742209
0.37344928 0.42117521 0.48294807
0.61199950 0.57790177 0.44709598
0.64500744 0.72711674 0.44211648
0.63748791 0.42209274 0.43582556
0.57123990 0.32093413 0.36373857
0.56653534 0.36547798 0.55988910
0.28068086 0.51968890 0.18347352
0.30663965 0.51164931 0.35426366
0.19174485 0.56232212 0.14926719
0.13220489 0.59529547 0.27316892
0.59940181 0.58604203 0.34041389
0.63008978 0.50062476 0.46526567
0.63962042 0.71520171 0.33185501
0.69182167 0.77053598 0.45576363
0.39175838 0.47400352 0.39858151
0.34479040 0.45941476 0.56942972
0.45442288 0.55785047 0.33475995
0.59181236 0.37180209 0.45597834
0.60309404 0.38636470 0.64770778
0.60527838 0.25816301 0.32734198
0.20305478 0.49885313 0.38258347
0.22280588 0.57785276 0.34750507
0.25596903 0.54281533 0.15350739
0.26079960 0.37265849 0.34228987
0.29788762 0.37675214 0.24999822
0.23948691 0.37978598 0.23175053
0.10987669 0.46223932 0.17610376
0.12064986 0.43845918 0.28825436
0.15819020 0.41496591 0.20259769
0.17285609 0.58498888 0.10677691
0.10396805 0.58194340 0.29850549
0.37475147 0.55925844 0.26963896
0.35878997 0.59771835 0.42135733
0.47315162 0.43087685 0.40467281
0.44699003 0.44347129 0.25359182
0.34217994 0.37134390 0.44527228
0.41357826 0.38783433 0.52242227
0.31307785 0.47627517 0.55798849
0.36035653 0.49080414 0.61287821
0.48798124 0.56430861 0.31263677
0.45067213 0.58267125 0.39260780
0.64565687 0.64198080 0.56032275
0.68710879 0.62619560 0.47716247
0.61373932 0.62373753 0.31103776
0.56111576 0.58117081 0.58539233
0.54478984 0.53466333 0.48788755
0.53871291 0.62578762 0.48934141
0.59524860 0.82660891 0.45783205
0.59824881 0.78211085 0.56020885
0.56411387 0.75219688 0.47235591
0.64724841 0.75199527 0.29242832
0.69202344 0.80387598 0.50328358
0.64815169 0.41748821 0.34048451
0.67661224 0.40146943 0.49182696
0.52999374 0.28955118 0.39955409
0.56358945 0.36408888 0.28708122
0.52888404 0.41540368 0.56946565
0.54982447 0.29704420 0.57225537
0.60764768 0.43361952 0.66289622
0.62856056 0.35698091 0.66107159
0.63075591 0.26917368 0.28247391
0.61515633 0.21891829 0.36713057
position of ions in cartesian coordinates (Angst):
6.43449900 10.54146260 4.85781780
7.98651900 7.92443740 4.15250400
4.08849960 9.10770060 3.38877330
19.56427350 12.81695420 7.31347095
16.79721900 11.63265260 7.68553410
17.89303620 15.52045900 7.30780455
8.05336170 9.79180660 4.24920420
5.03570340 10.70060700 3.65418825
10.76201190 10.79373280 5.37673815
13.31512200 9.44432860 5.21133135
11.20347840 8.42350420 7.24422105
18.35998500 11.55803540 6.70643970
19.35022320 14.54233480 6.63174720
19.12463730 8.44185480 6.53738340
17.13719700 6.41868260 5.45607855
16.99606020 7.30955960 8.39833650
8.42042580 10.39377800 2.75210280
9.19918950 10.23298620 5.31395490
5.75234550 11.24644240 2.23900785
3.96614670 11.90590940 4.09753380
17.98205430 11.72084060 5.10620835
18.90269340 10.01249520 6.97898505
19.18861260 14.30403420 4.97782515
20.75465010 15.41071960 6.83645445
11.75275140 9.48007040 5.97872265
10.34371200 9.18829520 8.54144580
13.63268640 11.15700940 5.02139925
17.75437080 7.43604180 6.83967510
18.09282120 7.72729400 9.71561670
18.15835140 5.16326020 4.91012970
6.09164340 9.97706260 5.73875205
6.68417640 11.55705520 5.21257605
7.67907090 10.85630660 2.30261085
7.82398800 7.45316980 5.13434805
8.93662860 7.53504280 3.74997330
7.18460730 7.59571960 3.47625795
3.29630070 9.24478640 2.64155640
3.61949580 8.76918360 4.32381540
4.74570600 8.29931820 3.03896535
5.18568270 11.69977760 1.60165365
3.11904150 11.63886800 4.47758235
11.24254410 11.18516880 4.04458440
10.76369910 11.95436700 6.32035995
14.19454860 8.61753700 6.07009215
13.40970090 8.86942580 3.80387730
10.26539820 7.42687800 6.67908420
12.40734780 7.75668660 7.83633405
9.39233550 9.52550340 8.36982735
10.81069590 9.81608280 9.19317315
14.63943720 11.28617220 4.68955155
13.52016390 11.65342500 5.88911700
19.36970610 12.83961600 8.40484125
20.61326370 12.52391200 7.15743705
18.41217960 12.47475060 4.66556640
16.83347280 11.62341620 8.78088495
16.34369520 10.69326660 7.31831325
16.16138730 12.51575240 7.34012115
17.85745800 16.53217820 6.86748075
17.94746430 15.64221700 8.40313275
16.92341610 15.04393760 7.08533865
19.41745230 15.03990540 4.38642480
20.76070320 16.07751960 7.54925370
19.44455070 8.34976420 5.10726765
20.29836720 8.02938860 7.37740440
15.89981220 5.79102360 5.99331135
16.90768350 7.28177760 4.30621830
15.86652120 8.30807360 8.54198475
16.49473410 5.94088400 8.58383055
18.22943040 8.67239040 9.94344330
18.85681680 7.13961820 9.91607385
18.92267730 5.38347360 4.23710865
18.45468990 4.37836580 5.50695855
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2395
Maximum index for augmentation-charges 1418 (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) : 0.1446374E+04 (-0.4422111E+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 = 14574.58191378
-Hartree energ DENC = -20093.03223010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90544745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03566622
eigenvalues EBANDS = -1104.96680891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.37394062 eV
energy without entropy = 1446.33827440 energy(sigma->0) = 1446.36205188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215163E+04 (-0.1138732E+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 = 14574.58191378
-Hartree energ DENC = -20093.03223010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90544745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05945864
eigenvalues EBANDS = -2320.15333536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.21120658 eV
energy without entropy = 231.15174794 energy(sigma->0) = 231.19138704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5948012E+03 (-0.5915916E+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 = 14574.58191378
-Hartree energ DENC = -20093.03223010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90544745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02470344
eigenvalues EBANDS = -2914.91982448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.59003774 eV
energy without entropy = -363.61474117 energy(sigma->0) = -363.59827222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6910691E+02 (-0.6884141E+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 = 14574.58191378
-Hartree energ DENC = -20093.03223010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90544745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02773078
eigenvalues EBANDS = -2984.02976656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.69695247 eV
energy without entropy = -432.72468325 energy(sigma->0) = -432.70619606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1571033E+01 (-0.1568105E+01)
number of electron 184.0000119 magnetization
augmentation part 8.2737793 magnetization
Broyden mixing:
rms(total) = 0.42635E+01 rms(broyden)= 0.42611E+01
rms(prec ) = 0.44239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20093.03223010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90544745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02804089
eigenvalues EBANDS = -2985.60110935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.26798515 eV
energy without entropy = -434.29602604 energy(sigma->0) = -434.27733212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590738E+02 (-0.1493041E+02)
number of electron 184.0000100 magnetization
augmentation part 6.3702234 magnetization
Broyden mixing:
rms(total) = 0.20862E+01 rms(broyden)= 0.20854E+01
rms(prec ) = 0.21243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20522.07887135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19233098
PAW double counting = 10124.16593167 -9978.67248017
entropy T*S EENTRO = 0.04112923
eigenvalues EBANDS = -2530.83226637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.36060665 eV
energy without entropy = -388.40173587 energy(sigma->0) = -388.37431639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456989E+01 (-0.1249488E+01)
number of electron 184.0000098 magnetization
augmentation part 6.0841209 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20663.67010194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31446417
PAW double counting = 15020.08720082 -14875.30072141
entropy T*S EENTRO = 0.02173439
eigenvalues EBANDS = -2393.17981341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.90361800 eV
energy without entropy = -384.92535239 energy(sigma->0) = -384.91086280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1465794E+01 (-0.2006751E+00)
number of electron 184.0000098 magnetization
augmentation part 6.1768815 magnetization
Broyden mixing:
rms(total) = 0.43035E+00 rms(broyden)= 0.43030E+00
rms(prec ) = 0.44941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.2717 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20737.59414029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32337959
PAW double counting = 17230.75713465 -17086.18664311
entropy T*S EENTRO = 0.03160771
eigenvalues EBANDS = -2321.59278156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43782363 eV
energy without entropy = -383.46943134 energy(sigma->0) = -383.44835954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5663710E+00 (-0.8102468E-01)
number of electron 184.0000098 magnetization
augmentation part 6.1507042 magnetization
Broyden mixing:
rms(total) = 0.11362E+00 rms(broyden)= 0.11343E+00
rms(prec ) = 0.13393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.3275 1.0626 1.0626 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20821.38128297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49457129
PAW double counting = 18911.28095445 -18767.01059883
entropy T*S EENTRO = 0.03777337
eigenvalues EBANDS = -2241.11648927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87145259 eV
energy without entropy = -382.90922596 energy(sigma->0) = -382.88404371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6025776E-01 (-0.2980850E-01)
number of electron 184.0000097 magnetization
augmentation part 6.1383616 magnetization
Broyden mixing:
rms(total) = 0.10170E+00 rms(broyden)= 0.10151E+00
rms(prec ) = 0.11947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
2.2951 1.1982 0.9472 0.9472 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20839.72341221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02767315
PAW double counting = 19006.84132913 -18862.54993813
entropy T*S EENTRO = 0.04234842
eigenvalues EBANDS = -2223.27281456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81119483 eV
energy without entropy = -382.85354326 energy(sigma->0) = -382.82531098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2265076E-01 (-0.1494463E-01)
number of electron 184.0000097 magnetization
augmentation part 6.1371824 magnetization
Broyden mixing:
rms(total) = 0.70230E-01 rms(broyden)= 0.70041E-01
rms(prec ) = 0.86541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.1999 1.6129 1.0640 1.0640 0.5983 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20848.22119459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15238980
PAW double counting = 18993.14193050 -18848.81360782
entropy T*S EENTRO = 0.04369109
eigenvalues EBANDS = -2214.91537243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78854407 eV
energy without entropy = -382.83223517 energy(sigma->0) = -382.80310777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2401459E-01 (-0.4680320E-02)
number of electron 184.0000098 magnetization
augmentation part 6.1372799 magnetization
Broyden mixing:
rms(total) = 0.70142E-01 rms(broyden)= 0.69981E-01
rms(prec ) = 0.85098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.2266 2.2266 1.1405 1.1405 0.9422 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20863.78359903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40491962
PAW double counting = 18981.90848191 -18837.52315617
entropy T*S EENTRO = 0.04986932
eigenvalues EBANDS = -2199.64466451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76452948 eV
energy without entropy = -382.81439881 energy(sigma->0) = -382.78115259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6297143E-02 (-0.3080944E-01)
number of electron 184.0000097 magnetization
augmentation part 6.1349075 magnetization
Broyden mixing:
rms(total) = 0.10041E+00 rms(broyden)= 0.10006E+00
rms(prec ) = 0.11295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.5257 2.5257 1.0900 1.0900 0.8564 0.8564 0.3635 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20882.58932257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71492800
PAW double counting = 18976.22411333 -18831.78835650
entropy T*S EENTRO = 0.05003709
eigenvalues EBANDS = -2181.19325106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75823234 eV
energy without entropy = -382.80826943 energy(sigma->0) = -382.77491137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2169386E-01 (-0.2371102E-02)
number of electron 184.0000097 magnetization
augmentation part 6.1332934 magnetization
Broyden mixing:
rms(total) = 0.47629E-01 rms(broyden)= 0.47529E-01
rms(prec ) = 0.56449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
2.6612 2.6612 1.0769 1.0769 0.9805 0.6635 0.6635 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20895.58743466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92577194
PAW double counting = 18971.36611544 -18826.91038153
entropy T*S EENTRO = 0.04903541
eigenvalues EBANDS = -2168.40326446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73653848 eV
energy without entropy = -382.78557390 energy(sigma->0) = -382.75288362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6186204E-03 (-0.1417218E-02)
number of electron 184.0000097 magnetization
augmentation part 6.1314941 magnetization
Broyden mixing:
rms(total) = 0.23748E-01 rms(broyden)= 0.23613E-01
rms(prec ) = 0.30568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.8745 2.6024 1.1013 1.1013 0.9039 0.9039 0.6948 0.6948 0.3742 0.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20903.11847793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01945130
PAW double counting = 18957.11574842 -18812.65109673
entropy T*S EENTRO = 0.04949275
eigenvalues EBANDS = -2160.97589428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73715710 eV
energy without entropy = -382.78664985 energy(sigma->0) = -382.75365469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4536466E-02 (-0.2869397E-03)
number of electron 184.0000097 magnetization
augmentation part 6.1310621 magnetization
Broyden mixing:
rms(total) = 0.18210E-01 rms(broyden)= 0.18201E-01
rms(prec ) = 0.24987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
3.3243 2.4900 1.1730 1.1730 1.1109 0.7947 0.7947 0.7447 0.7447 0.3744
0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20908.26702246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06394352
PAW double counting = 18950.21640162 -18805.74532192
entropy T*S EENTRO = 0.04920317
eigenvalues EBANDS = -2155.88251687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74169357 eV
energy without entropy = -382.79089674 energy(sigma->0) = -382.75809463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9249855E-02 (-0.5863203E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1313752 magnetization
Broyden mixing:
rms(total) = 0.18167E-01 rms(broyden)= 0.18076E-01
rms(prec ) = 0.22287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
3.6249 2.5197 1.4180 1.4180 1.0285 1.0285 0.8760 0.7176 0.7176 0.3734
0.3734 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20917.68326977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14637730
PAW double counting = 18937.07898067 -18792.60181392
entropy T*S EENTRO = 0.05094370
eigenvalues EBANDS = -2146.56578078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75094343 eV
energy without entropy = -382.80188713 energy(sigma->0) = -382.76792466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9196918E-02 (-0.2222203E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1301586 magnetization
Broyden mixing:
rms(total) = 0.12253E-01 rms(broyden)= 0.12241E-01
rms(prec ) = 0.15031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
5.0519 2.6102 2.2218 1.3122 1.0538 1.0538 0.8365 0.8365 0.7851 0.7851
0.5588 0.3734 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20923.77824201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18017385
PAW double counting = 18928.27299918 -18783.79495943
entropy T*S EENTRO = 0.05063360
eigenvalues EBANDS = -2140.51436490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76014034 eV
energy without entropy = -382.81077394 energy(sigma->0) = -382.77701821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9973863E-02 (-0.1928308E-03)
number of electron 184.0000098 magnetization
augmentation part 6.1303435 magnetization
Broyden mixing:
rms(total) = 0.96781E-02 rms(broyden)= 0.96694E-02
rms(prec ) = 0.11302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
5.3772 2.6451 2.4102 1.2389 1.0763 1.0763 0.9901 0.9901 0.7569 0.7569
0.7021 0.3732 0.3732 0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20930.77075676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21064490
PAW double counting = 18918.00666557 -18773.52542303
entropy T*S EENTRO = 0.05059952
eigenvalues EBANDS = -2133.56546377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77011421 eV
energy without entropy = -382.82071372 energy(sigma->0) = -382.78698071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5755895E-02 (-0.9713753E-04)
number of electron 184.0000098 magnetization
augmentation part 6.1300756 magnetization
Broyden mixing:
rms(total) = 0.71298E-02 rms(broyden)= 0.71211E-02
rms(prec ) = 0.81355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
5.4223 2.5919 2.5919 1.2175 1.2175 1.1278 1.0712 1.0712 0.7871 0.7871
0.6676 0.6676 0.3733 0.3733 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20932.05385730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21206113
PAW double counting = 18922.01933020 -18777.53948682
entropy T*S EENTRO = 0.05020834
eigenvalues EBANDS = -2132.28774502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77587010 eV
energy without entropy = -382.82607844 energy(sigma->0) = -382.79260622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4693000E-02 (-0.2841229E-04)
number of electron 184.0000098 magnetization
augmentation part 6.1299266 magnetization
Broyden mixing:
rms(total) = 0.54458E-02 rms(broyden)= 0.54432E-02
rms(prec ) = 0.62518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
6.2938 2.8848 2.4623 1.5423 1.2293 1.2293 1.0554 1.0554 0.8199 0.8199
0.8070 0.7917 0.7917 0.3733 0.3733 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20932.77072360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21084209
PAW double counting = 18929.16857571 -18784.68921703
entropy T*S EENTRO = 0.05007025
eigenvalues EBANDS = -2131.57372990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78056310 eV
energy without entropy = -382.83063336 energy(sigma->0) = -382.79725319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5066636E-02 (-0.3174829E-04)
number of electron 184.0000098 magnetization
augmentation part 6.1299900 magnetization
Broyden mixing:
rms(total) = 0.29993E-02 rms(broyden)= 0.29664E-02
rms(prec ) = 0.34887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
6.9271 3.4172 2.3502 2.3502 1.2646 1.0771 1.0771 1.0220 1.0220 0.8216
0.8216 0.8335 0.7800 0.7800 0.3733 0.3733 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20933.84753378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20342423
PAW double counting = 18931.87896700 -18787.39766177
entropy T*S EENTRO = 0.04995814
eigenvalues EBANDS = -2130.49640293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78562974 eV
energy without entropy = -382.83558788 energy(sigma->0) = -382.80228245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3229493E-02 (-0.1671447E-04)
number of electron 184.0000098 magnetization
augmentation part 6.1298971 magnetization
Broyden mixing:
rms(total) = 0.24590E-02 rms(broyden)= 0.24571E-02
rms(prec ) = 0.27906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
7.2989 3.5072 2.3860 2.3860 1.1638 1.1638 1.1653 1.1653 1.0005 1.0005
0.8174 0.8174 0.8291 0.7803 0.7803 0.3733 0.3733 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.41336454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20019736
PAW double counting = 18932.98998671 -18788.50828958
entropy T*S EENTRO = 0.04998496
eigenvalues EBANDS = -2129.93099351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78885923 eV
energy without entropy = -382.83884419 energy(sigma->0) = -382.80552089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1296158E-02 (-0.5015120E-05)
number of electron 184.0000098 magnetization
augmentation part 6.1298253 magnetization
Broyden mixing:
rms(total) = 0.16886E-02 rms(broyden)= 0.16882E-02
rms(prec ) = 0.19497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
7.7464 4.1470 2.4675 2.4675 1.8584 1.1189 1.1189 1.2422 1.0116 1.0116
0.8126 0.8126 1.0072 0.8421 0.7751 0.7751 0.3733 0.3733 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.52579997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19795669
PAW double counting = 18932.06915942 -18787.58728414
entropy T*S EENTRO = 0.05001688
eigenvalues EBANDS = -2129.81782364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79015539 eV
energy without entropy = -382.84017227 energy(sigma->0) = -382.80682768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1220356E-02 (-0.6496458E-05)
number of electron 184.0000098 magnetization
augmentation part 6.1298960 magnetization
Broyden mixing:
rms(total) = 0.74594E-03 rms(broyden)= 0.73320E-03
rms(prec ) = 0.86895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
8.0961 4.5317 2.5021 2.5021 2.0133 1.1551 1.1551 1.3157 1.1197 1.0230
1.0230 0.8121 0.8121 0.8565 0.8565 0.7691 0.7691 0.3733 0.3733 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.61137179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19507789
PAW double counting = 18931.85785640 -18787.37602441
entropy T*S EENTRO = 0.05009911
eigenvalues EBANDS = -2129.73063233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79137575 eV
energy without entropy = -382.84147486 energy(sigma->0) = -382.80807545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3892669E-03 (-0.1176466E-05)
number of electron 184.0000098 magnetization
augmentation part 6.1298786 magnetization
Broyden mixing:
rms(total) = 0.35039E-03 rms(broyden)= 0.35019E-03
rms(prec ) = 0.44087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
8.2324 4.8269 2.6566 2.6566 1.7971 1.6087 1.1389 1.1389 1.2066 1.2066
1.0394 1.0394 0.8113 0.8113 0.9661 0.7705 0.7705 0.7971 0.3733 0.3733
0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.64361377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19467661
PAW double counting = 18932.11224837 -18787.63050804
entropy T*S EENTRO = 0.05007736
eigenvalues EBANDS = -2129.69826491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79176501 eV
energy without entropy = -382.84184237 energy(sigma->0) = -382.80845747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2652515E-03 (-0.8802890E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1298746 magnetization
Broyden mixing:
rms(total) = 0.42156E-03 rms(broyden)= 0.42109E-03
rms(prec ) = 0.48702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
8.4109 5.4090 2.7685 2.6445 1.9740 1.7775 1.1593 1.1593 1.2183 1.2183
0.8125 0.8125 0.9826 0.9826 1.0411 1.0411 0.7671 0.7671 0.7898 0.3733
0.3733 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.66137759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19432156
PAW double counting = 18931.70089435 -18787.21918509
entropy T*S EENTRO = 0.05008526
eigenvalues EBANDS = -2129.68038812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79203026 eV
energy without entropy = -382.84211553 energy(sigma->0) = -382.80872535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1094798E-03 (-0.3671967E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1298526 magnetization
Broyden mixing:
rms(total) = 0.16497E-03 rms(broyden)= 0.16407E-03
rms(prec ) = 0.20229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7018
8.4782 5.5197 2.9304 2.6157 2.2815 2.2815 1.1555 1.1555 1.2076 1.2076
0.3733 0.3733 1.1956 0.8120 0.8120 1.0509 1.0509 0.5079 0.7712 0.7712
0.9437 0.8823 0.7635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.67628618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19441047
PAW double counting = 18931.68986373 -18787.20819941
entropy T*S EENTRO = 0.05007265
eigenvalues EBANDS = -2129.66562038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79213974 eV
energy without entropy = -382.84221240 energy(sigma->0) = -382.80883063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7018847E-04 (-0.2169604E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1298522 magnetization
Broyden mixing:
rms(total) = 0.11218E-03 rms(broyden)= 0.11156E-03
rms(prec ) = 0.13680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7349
8.5953 6.0843 3.5265 2.6091 2.2582 2.2582 1.3227 1.3227 1.1613 1.1613
1.1438 1.1438 1.0338 1.0338 0.8122 0.8122 0.3733 0.3733 0.8907 0.8907
0.7688 0.7688 0.7850 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.69056296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19440298
PAW double counting = 18931.58981015 -18787.10810891
entropy T*S EENTRO = 0.05007012
eigenvalues EBANDS = -2129.65144068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79220993 eV
energy without entropy = -382.84228005 energy(sigma->0) = -382.80889997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3380547E-04 (-0.1431614E-06)
number of electron 184.0000098 magnetization
augmentation part 6.1298563 magnetization
Broyden mixing:
rms(total) = 0.83844E-04 rms(broyden)= 0.83801E-04
rms(prec ) = 0.97484E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
8.6197 6.2508 3.7025 2.4503 2.2371 2.2371 1.3147 1.3147 1.1636 1.1636
1.3599 1.3599 0.3733 0.3733 0.8120 0.8120 1.0506 1.0506 0.9542 0.9267
0.9267 0.7698 0.7698 0.7899 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.69420220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19430651
PAW double counting = 18931.54485764 -18787.06315557
entropy T*S EENTRO = 0.05007250
eigenvalues EBANDS = -2129.64774199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79224374 eV
energy without entropy = -382.84231624 energy(sigma->0) = -382.80893457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1428088E-04 (-0.6708148E-07)
number of electron 184.0000098 magnetization
augmentation part 6.1298561 magnetization
Broyden mixing:
rms(total) = 0.65931E-04 rms(broyden)= 0.65848E-04
rms(prec ) = 0.76675E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
8.7903 6.7501 4.3329 2.5965 2.5965 2.1143 2.1143 1.4361 1.4361 1.1645
1.1645 0.3733 0.3733 0.8121 0.8121 1.1514 1.1514 1.0675 1.0675 0.5079
0.7694 0.7694 0.9189 0.9189 0.9161 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.69872503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19435701
PAW double counting = 18931.61899665 -18787.13729046
entropy T*S EENTRO = 0.05007115
eigenvalues EBANDS = -2129.64328670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79225802 eV
energy without entropy = -382.84232916 energy(sigma->0) = -382.80894840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1420251E-04 (-0.6388036E-07)
number of electron 184.0000098 magnetization
augmentation part 6.1298590 magnetization
Broyden mixing:
rms(total) = 0.59089E-04 rms(broyden)= 0.58998E-04
rms(prec ) = 0.63667E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
8.8471 6.8549 4.4425 2.7544 2.4758 2.1279 2.1279 1.3575 1.3575 1.1568
1.1568 1.2583 1.2583 0.3733 0.3733 0.8120 0.8120 1.0475 1.0475 0.5079
0.9720 0.9720 0.7701 0.7701 0.8657 0.8657 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.70546146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19440953
PAW double counting = 18931.60693904 -18787.12523209
entropy T*S EENTRO = 0.05007311
eigenvalues EBANDS = -2129.63661972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79227222 eV
energy without entropy = -382.84234533 energy(sigma->0) = -382.80896326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2293194E-05 (-0.1728526E-07)
number of electron 184.0000098 magnetization
augmentation part 6.1298590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14574.58191378
-Hartree energ DENC = -20934.70603115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19439773
PAW double counting = 18931.58600351 -18787.10430204
entropy T*S EENTRO = 0.05007360
eigenvalues EBANDS = -2129.63603554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79227451 eV
energy without entropy = -382.84234812 energy(sigma->0) = -382.80896572
--------------------------------------------------------------------------------------------------------
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 -57.4439 2 -57.3232 3 -57.8886 4 -57.7031 5 -57.4987
6 -58.0717 7 -92.9173 8 -93.4080 9 -93.0431 10 -92.8120
11 -92.7784 12 -93.1080 13 -93.6453 14 -93.0504 15 -92.9961
16 -92.8694 17 -79.2760 18 -79.6874 19 -80.3310 20 -80.1241
21 -79.6706 22 -79.6498 23 -80.4723 24 -80.3256 25 -71.9927
26 -72.2699 27 -72.1244 28 -71.9352 29 -72.2305 30 -72.4632
31 -41.6225 32 -41.5053 33 -43.3179 34 -41.1103 35 -41.0670
36 -41.1915 37 -41.7247 38 -41.7537 39 -41.6694 40 -44.7150
41 -44.6176 42 -39.7447 43 -39.8499 44 -39.8328 45 -39.6644
46 -39.7382 47 -39.7749 48 -42.8685 49 -42.9485 50 -42.3492
51 -43.0096 52 -41.8327 53 -41.7634 54 -43.7831 55 -41.4164
56 -41.2808 57 -41.0508 58 -41.8227 59 -41.8438 60 -41.7722
61 -44.7917 62 -44.6866 63 -40.1033 64 -39.6426 65 -40.0281
66 -40.2449 67 -39.6149 68 -40.0869 69 -43.3566 70 -43.3238
71 -42.9251 72 -43.0652
E-fermi : -5.2323 XC(G=0): -1.0301 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0387 2.00000
2 -24.9073 2.00000
3 -24.5141 2.00000
4 -24.3536 2.00000
5 -24.2152 2.00000
6 -24.0411 2.00000
7 -23.5834 2.00000
8 -23.4764 2.00000
9 -20.5815 2.00000
10 -20.5730 2.00000
11 -20.4524 2.00000
12 -20.2977 2.00000
13 -19.5069 2.00000
14 -19.4994 2.00000
15 -17.3348 2.00000
16 -17.1563 2.00000
17 -16.8404 2.00000
18 -16.6143 2.00000
19 -16.3308 2.00000
20 -16.1800 2.00000
21 -13.6674 2.00000
22 -13.5262 2.00000
23 -13.3451 2.00000
24 -13.1904 2.00000
25 -12.8322 2.00000
26 -12.8100 2.00000
27 -12.5567 2.00000
28 -12.3983 2.00000
29 -12.3773 2.00000
30 -12.0565 2.00000
31 -11.7953 2.00000
32 -11.7304 2.00000
33 -11.5576 2.00000
34 -11.3937 2.00000
35 -11.2650 2.00000
36 -11.0738 2.00000
37 -10.5136 2.00000
38 -10.4929 2.00000
39 -10.3207 2.00000
40 -10.1157 2.00000
41 -10.0340 2.00000
42 -9.8537 2.00000
43 -9.8501 2.00000
44 -9.7245 2.00000
45 -9.7158 2.00000
46 -9.6105 2.00000
47 -9.5018 2.00000
48 -9.4915 2.00000
49 -9.4356 2.00000
50 -9.3258 2.00000
51 -9.2018 2.00000
52 -9.0860 2.00000
53 -9.0392 2.00000
54 -9.0077 2.00000
55 -8.9731 2.00000
56 -8.8702 2.00000
57 -8.7982 2.00000
58 -8.6512 2.00000
59 -8.5752 2.00000
60 -8.5642 2.00000
61 -8.5241 2.00000
62 -8.3996 2.00000
63 -8.1934 2.00000
64 -8.1740 2.00000
65 -8.1413 2.00000
66 -8.0044 2.00000
67 -7.9002 2.00000
68 -7.8424 2.00000
69 -7.8169 2.00000
70 -7.6967 2.00000
71 -7.6239 2.00000
72 -7.5684 2.00000
73 -7.4964 2.00000
74 -7.3598 2.00000
75 -7.2800 2.00000
76 -7.1991 2.00000
77 -7.1484 2.00000
78 -6.9253 2.00000
79 -6.8904 2.00000
80 -6.8473 2.00000
81 -6.8262 2.00000
82 -6.6632 2.00000
83 -6.5908 2.00000
84 -6.4795 2.00000
85 -6.1293 2.00000
86 -5.9875 2.00000
87 -5.8470 2.00012
88 -5.7731 2.00089
89 -5.4779 2.07091
90 -5.4148 2.02699
91 -5.3954 1.98765
92 -5.3706 1.91343
93 -0.8542 -0.00000
94 -0.6993 -0.00000
95 -0.4282 -0.00000
96 -0.3634 -0.00000
97 -0.2250 -0.00000
98 -0.1341 -0.00000
99 -0.0675 -0.00000
100 0.0265 -0.00000
101 0.1497 0.00000
102 0.2060 0.00000
103 0.2382 0.00000
104 0.3248 0.00000
105 0.3684 0.00000
106 0.3791 0.00000
107 0.4963 0.00000
108 0.5075 0.00000
109 0.5365 0.00000
110 0.5793 0.00000
111 0.6010 0.00000
112 0.6602 0.00000
113 0.6785 0.00000
114 0.7096 0.00000
115 0.7548 0.00000
116 0.7781 0.00000
117 0.7834 0.00000
118 0.8226 0.00000
119 0.8430 0.00000
120 0.8763 0.00000
121 0.8907 0.00000
122 0.9088 0.00000
123 0.9547 0.00000
124 1.0038 0.00000
125 1.0573 0.00000
126 1.0658 0.00000
127 1.0919 0.00000
128 1.0999 0.00000
129 1.1567 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.172 13.526 0.001 0.003 -0.001 -0.004 -0.011 0.004
13.526 17.984 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.309 0.002 -0.003 8.431 -0.003 0.005
0.003 0.004 0.002 -4.306 0.001 -0.003 8.426 -0.001
-0.001 -0.002 -0.003 0.001 -4.302 0.005 -0.001 8.419
-0.004 -0.006 8.431 -0.003 0.005 -18.632 0.005 -0.010
-0.011 -0.014 -0.003 8.426 -0.001 0.005 -18.623 0.003
0.004 0.005 0.005 -0.001 8.419 -0.010 0.003 -18.609
total augmentation occupancy for first ion, spin component: 1
7.299 -3.100 0.099 0.201 -0.041 0.015 0.032 -0.006
-3.100 1.344 -0.075 -0.159 0.038 -0.008 -0.018 0.004
0.099 -0.075 1.592 -0.002 -0.006 0.138 -0.003 0.006
0.201 -0.159 -0.002 1.591 0.005 -0.003 0.132 -0.001
-0.041 0.038 -0.006 0.005 1.612 0.006 -0.001 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.032 -0.018 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.006 0.004 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4804.30069 4179.30379 5590.96488 614.26213 -491.89077 1243.17118
Hartree 6795.31843 6295.82643 7843.56254 545.18434 -419.63275 1226.17424
E(xc) -723.69429 -724.10899 -724.05122 0.09409 -0.22342 -0.15370
Local -13585.33428-12464.84060-15408.01612 -1158.72608 892.55491 -2475.24902
n-local -65.16754 -61.30749 -62.17944 -0.45251 -0.91343 -2.89624
augment 10.73786 10.17921 9.81329 -0.25660 1.45535 0.09860
Kinetic 2743.26174 2741.74677 2725.17198 1.88530 17.60371 9.51111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8146321 -10.4381374 -11.9713388 1.9906576 -1.0464074 0.6561758
in kB -1.3911585 -1.8581941 -2.1311342 0.3543763 -0.1862811 0.1168122
external PRESSURE = -1.7934956 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.324E+02 -.105E+03 -.100E+03 0.310E+02 0.101E+03 -.112E+01 0.137E+01 0.334E+01 0.341E-04 -.158E-04 0.471E-04
0.598E+02 0.184E+03 0.255E+02 -.594E+02 -.181E+03 -.251E+02 -.255E+00 -.319E+01 -.309E+00 0.534E-04 -.971E-06 0.264E-04
0.155E+03 0.113E+03 0.260E+02 -.153E+03 -.110E+03 -.258E+02 -.176E+01 -.249E+01 -.206E+00 0.227E-04 0.672E-05 0.156E-04
-.150E+03 -.283E+02 -.940E+02 0.148E+03 0.284E+02 0.914E+02 0.188E+01 0.277E+00 0.285E+01 -.865E-06 0.181E-04 -.226E-04
0.756E+02 -.633E+02 -.119E+03 -.730E+02 0.643E+02 0.118E+03 -.364E+01 -.157E+00 0.154E+00 -.673E-04 0.658E-04 -.334E-04
0.535E+02 -.148E+03 -.613E+02 -.514E+02 0.146E+03 0.601E+02 -.214E+01 0.177E+01 0.130E+01 -.304E-04 -.484E-04 0.508E-04
0.884E+02 0.563E+02 0.263E+01 -.904E+02 -.578E+02 -.359E+01 0.136E+01 0.131E+01 0.461E+00 0.253E-04 -.339E-04 0.584E-05
0.118E+03 0.231E+02 -.175E+02 -.118E+03 -.259E+02 0.195E+02 -.133E+00 0.297E+01 -.205E+01 0.100E-04 0.270E-04 0.496E-04
-.125E+02 -.160E+03 0.174E+02 0.141E+02 0.162E+03 -.197E+02 -.217E+01 -.239E+01 0.243E+01 0.106E-03 -.288E-04 0.680E-04
-.649E+02 0.104E+03 0.782E+02 0.662E+02 -.104E+03 -.775E+02 -.150E+01 -.113E+00 -.100E+01 -.123E-03 0.875E-05 0.248E-04
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-.608E+02 -.492E+02 -.449E+02 0.586E+02 0.522E+02 0.471E+02 0.214E+01 -.386E+01 -.195E+01 -.364E-04 0.150E-03 -.559E-04
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-.205E+03 0.105E+03 0.570E+02 0.207E+03 -.107E+03 -.581E+02 -.186E+01 0.229E+01 0.194E+01 0.207E-03 0.134E-04 -.146E-03
0.493E+02 0.926E+02 0.828E+02 -.512E+02 -.938E+02 -.853E+02 0.219E+01 0.166E+01 0.401E+01 -.116E-03 -.654E-04 -.140E-03
0.724E+02 0.115E+03 -.105E+03 -.739E+02 -.115E+03 0.106E+03 0.176E+01 0.117E+01 -.956E-01 -.187E-03 -.411E-04 -.178E-04
-.778E+02 -.517E+02 0.269E+03 0.112E+03 0.454E+02 -.280E+03 -.348E+02 0.642E+01 0.114E+02 0.620E-04 -.533E-04 0.969E-04
0.820E+02 -.652E+02 -.114E+03 -.880E+02 0.640E+02 0.133E+03 0.669E+01 0.155E+01 -.186E+02 0.155E-03 -.538E-04 0.336E-04
0.666E+02 -.116E+03 0.242E+03 -.322E+02 0.108E+03 -.240E+03 -.343E+02 0.807E+01 -.155E+01 0.435E-04 -.815E-04 0.328E-04
0.237E+03 -.227E+03 -.563E+02 -.221E+03 0.260E+03 0.489E+02 -.159E+02 -.335E+02 0.737E+01 0.859E-04 -.187E-04 0.797E-04
0.878E+01 0.938E+01 0.275E+03 -.325E+02 -.355E+02 -.288E+03 0.237E+02 0.259E+02 0.131E+02 0.152E-04 0.533E-04 -.609E-04
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-.306E+03 -.183E+03 -.184E+02 0.333E+03 0.172E+03 -.642E+01 -.262E+02 0.115E+02 0.251E+02 0.546E-05 -.148E-03 -.440E-04
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0.946E+02 0.421E+02 -.205E+03 -.934E+02 -.578E+02 0.209E+03 -.143E+01 0.157E+02 -.355E+01 0.630E-05 -.428E-04 -.614E-04
-.140E+02 -.141E+03 0.110E+03 -.104E+01 0.144E+03 -.128E+03 0.172E+02 -.359E+01 0.165E+02 -.139E-03 -.241E-04 -.981E-05
-.403E+02 0.129E+03 0.660E+01 0.391E+02 -.130E+03 -.756E+01 0.754E+00 0.156E+00 -.199E+00 -.305E-04 0.124E-04 -.114E-03
-.693E+02 0.817E+02 -.207E+03 0.557E+02 -.872E+02 0.209E+03 0.115E+02 0.444E+01 -.411E+01 0.329E-04 0.145E-04 -.488E-04
-.737E+02 0.183E+03 0.101E+03 0.609E+02 -.185E+03 -.107E+03 0.140E+02 0.108E+01 0.563E+01 0.523E-05 0.269E-04 -.113E-04
0.445E+02 0.274E+02 -.724E+02 -.462E+02 -.301E+02 0.767E+02 0.161E+01 0.268E+01 -.426E+01 0.625E-05 0.472E-05 0.114E-04
0.931E+01 -.745E+02 -.420E+02 -.814E+01 0.794E+02 0.437E+02 -.120E+01 -.484E+01 -.175E+01 0.395E-05 -.132E-04 0.124E-04
0.446E+02 -.510E+02 0.768E+02 -.504E+02 0.546E+02 -.805E+02 0.589E+01 -.378E+01 0.382E+01 0.139E-04 -.123E-04 0.101E-04
0.274E+02 0.638E+02 -.494E+02 -.282E+02 -.661E+02 0.542E+02 0.754E+00 0.234E+01 -.477E+01 0.196E-04 0.502E-05 -.440E-05
-.352E+02 0.608E+02 0.335E+02 0.398E+02 -.627E+02 -.355E+02 -.460E+01 0.192E+01 0.196E+01 0.108E-05 0.117E-05 0.170E-04
0.502E+02 0.582E+02 0.414E+02 -.541E+02 -.599E+02 -.448E+02 0.387E+01 0.166E+01 0.332E+01 0.225E-04 0.724E-06 0.119E-04
0.724E+02 0.138E+02 0.472E+02 -.764E+02 -.132E+02 -.509E+02 0.391E+01 -.627E+00 0.369E+01 -.186E-05 0.214E-05 -.792E-05
0.573E+02 0.402E+02 -.478E+02 -.597E+02 -.419E+02 0.524E+02 0.230E+01 0.172E+01 -.454E+01 0.176E-06 0.183E-05 0.207E-04
0.386E+01 0.682E+02 0.276E+02 -.629E+00 -.723E+02 -.293E+02 -.320E+01 0.401E+01 0.173E+01 0.130E-04 -.405E-05 -.190E-05
0.664E+02 -.602E+02 0.927E+02 -.713E+02 0.644E+02 -.986E+02 0.477E+01 -.402E+01 0.568E+01 0.633E-05 -.115E-04 -.109E-05
0.114E+03 0.246E+01 -.447E+02 -.121E+03 -.457E+01 0.481E+02 0.742E+01 0.207E+01 -.333E+01 0.406E-04 0.433E-05 0.394E-05
-.762E+01 -.353E+02 0.501E+02 0.864E+01 0.363E+02 -.534E+02 -.116E+01 -.918E+00 0.299E+01 0.967E-05 -.924E-05 0.258E-04
0.912E+01 -.626E+02 -.296E+02 -.912E+01 0.650E+02 0.315E+02 0.151E-01 -.239E+01 -.192E+01 0.104E-04 -.224E-04 0.432E-05
-.156E+02 0.340E+02 -.102E+02 0.176E+02 -.358E+02 0.122E+02 -.184E+01 0.175E+01 -.182E+01 -.477E-04 0.103E-04 -.134E-04
-.685E+01 0.292E+02 0.535E+02 0.688E+01 -.302E+02 -.558E+02 -.198E+00 0.109E+01 0.271E+01 -.188E-04 0.800E-05 0.218E-04
0.270E+02 0.606E+02 -.310E+01 -.291E+02 -.629E+02 0.187E+01 0.198E+01 0.212E+01 0.121E+01 0.137E-04 0.250E-04 0.104E-04
-.169E+02 0.428E+02 -.323E+02 0.193E+02 -.441E+02 0.334E+02 -.245E+01 0.139E+01 -.123E+01 -.425E-04 0.261E-04 -.238E-04
0.856E+02 -.193E+02 -.265E+02 -.920E+02 0.215E+02 0.254E+02 0.659E+01 -.224E+01 0.113E+01 0.114E-03 -.370E-04 0.144E-04
-.179E+02 -.446E+02 -.783E+02 0.213E+02 0.488E+02 0.829E+02 -.327E+01 -.434E+01 -.467E+01 -.590E-04 -.679E-04 -.897E-04
-.562E+02 -.263E+02 0.442E+02 0.604E+02 0.273E+02 -.458E+02 -.572E+01 -.773E+00 0.201E+01 -.213E-04 0.362E-06 -.754E-05
0.809E+01 -.661E+02 -.566E+02 -.889E+01 0.704E+02 0.637E+02 0.957E+00 -.377E+01 -.633E+01 -.298E-04 -.628E-05 0.213E-05
-.214E+02 -.115E+02 -.849E+02 0.207E+02 0.116E+02 0.899E+02 0.897E+00 -.690E-01 -.512E+01 -.134E-05 0.127E-04 -.195E-05
-.961E+02 0.136E+02 -.720E+01 0.101E+03 -.150E+02 0.646E+01 -.512E+01 0.146E+01 0.721E+00 -.694E-05 0.675E-05 -.890E-05
-.394E+02 -.577E+02 0.834E+02 0.430E+02 0.643E+02 -.874E+02 -.354E+01 -.636E+01 0.391E+01 0.691E-05 0.912E-05 -.161E-04
0.921E+01 -.132E+02 -.845E+02 -.895E+01 0.131E+02 0.900E+02 -.103E+00 0.448E-01 -.545E+01 -.184E-04 0.238E-04 -.581E-05
0.390E+02 0.323E+02 -.460E+01 -.417E+02 -.367E+02 0.316E+01 0.216E+01 0.454E+01 0.175E+01 -.248E-04 0.295E-04 -.101E-04
0.472E+02 -.567E+02 -.611E+01 -.494E+02 0.594E+02 0.508E+01 0.268E+01 -.369E+01 0.146E+01 -.142E-04 -.142E-05 0.892E-07
0.119E+02 -.817E+02 0.140E+02 -.120E+02 0.865E+02 -.161E+02 0.243E+00 -.489E+01 0.210E+01 -.712E-05 -.253E-04 0.134E-04
0.441E+01 -.361E+02 -.730E+02 -.420E+01 0.367E+02 0.782E+02 -.184E+00 -.610E+00 -.529E+01 -.683E-05 -.876E-05 0.202E-04
0.622E+02 -.149E+02 -.115E-02 -.668E+02 0.126E+02 -.108E+01 0.475E+01 0.226E+01 0.107E+01 -.550E-05 -.910E-05 0.850E-05
-.342E+02 -.869E+02 0.890E+02 0.361E+02 0.930E+02 -.941E+02 -.193E+01 -.613E+01 0.520E+01 -.221E-05 -.368E-04 -.507E-05
-.369E+02 -.871E+02 -.736E+02 0.372E+02 0.925E+02 0.792E+02 -.291E+00 -.558E+01 -.585E+01 -.455E-05 -.455E-04 -.146E-04
-.463E+02 0.149E+02 0.525E+02 0.472E+02 -.151E+02 -.561E+02 -.727E+00 0.138E+00 0.312E+01 0.279E-04 0.858E-05 -.272E-04
-.717E+02 0.268E+02 -.189E+02 0.739E+02 -.277E+02 0.205E+02 -.235E+01 0.790E+00 -.173E+01 0.416E-04 -.417E-05 -.186E-04
0.361E+02 0.443E+02 -.730E+00 -.388E+02 -.457E+02 0.180E+01 0.261E+01 0.134E+01 -.109E+01 -.381E-04 -.930E-05 -.142E-04
0.567E+01 0.423E+00 0.527E+02 -.633E+01 0.189E+01 -.557E+02 0.546E+00 -.197E+01 0.262E+01 -.180E-04 0.629E-05 -.195E-04
0.351E+02 -.196E+01 -.288E+02 -.371E+02 0.364E+01 0.290E+02 0.222E+01 -.194E+01 -.289E+00 -.468E-04 0.148E-04 -.153E-04
0.173E+02 0.580E+02 -.253E+02 -.185E+02 -.614E+02 0.257E+02 0.114E+01 0.298E+01 -.435E+00 -.273E-04 -.263E-04 -.152E-04
-.255E+02 -.600E+02 -.569E+02 0.268E+02 0.693E+02 0.593E+02 -.102E+01 -.778E+01 -.192E+01 0.127E-04 0.881E-04 0.180E-04
-.768E+02 0.608E+02 -.462E+02 0.842E+02 -.664E+02 0.483E+02 -.613E+01 0.485E+01 -.168E+01 0.749E-04 -.511E-04 0.681E-05
-.697E+02 0.123E+02 0.633E+02 0.738E+02 -.111E+02 -.670E+02 -.482E+01 -.136E+01 0.437E+01 0.189E-04 0.171E-04 -.106E-04
-.352E+02 0.835E+02 -.304E+02 0.369E+02 -.884E+02 0.341E+02 -.194E+01 0.533E+01 -.394E+01 0.330E-05 -.391E-05 0.108E-04
-----------------------------------------------------------------------------------------------
0.313E+02 -.523E+02 -.376E+02 -.256E-12 0.000E+00 0.206E-12 -.313E+02 0.523E+02 0.376E+02 0.122E-03 -.212E-03 -.430E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43450 10.54146 4.85782 0.090068 -0.018494 -0.041945
7.98652 7.92444 4.15250 0.108412 -0.016419 0.066826
4.08850 9.10770 3.38877 0.064598 0.050442 0.007232
19.56427 12.81695 7.31347 0.049728 0.401573 0.218658
16.79722 11.63265 7.68553 -1.000088 0.782466 -0.784228
17.89304 15.52046 7.30780 -0.038876 0.007093 0.058874
8.05336 9.79181 4.24920 -0.669618 -0.262730 -0.494819
5.03570 10.70061 3.65419 -0.059463 0.124329 -0.016406
10.76201 10.79373 5.37674 -0.520144 -0.336142 0.138730
13.31512 9.44433 5.21133 -0.165301 0.264591 -0.325619
11.20348 8.42350 7.24422 -0.006070 -0.074647 0.419144
18.35999 11.55804 6.70644 -0.037161 -0.788998 0.234909
19.35022 14.54233 6.63175 -0.024067 -0.055239 -0.139300
19.12464 8.44185 6.53738 0.235114 0.282959 0.845741
17.13720 6.41868 5.45608 0.302080 0.411286 1.471608
16.99606 7.30956 8.39834 0.353789 1.086194 0.832888
8.42043 10.39378 2.75210 -0.071593 0.139442 -0.067874
9.19919 10.23299 5.31395 0.708820 0.326077 0.483590
5.75235 11.24644 2.23901 0.106808 -0.137788 0.205912
3.96615 11.90591 4.09753 0.139559 0.003043 -0.107654
17.98205 11.72084 5.10621 -0.012521 -0.169558 -0.013977
18.90269 10.01250 6.97899 0.092106 0.290377 -0.210370
19.18861 14.30403 4.97783 0.081576 0.030278 0.044336
20.75465 15.41072 6.83645 0.042763 0.377275 0.248554
11.75275 9.48007 5.97872 0.074415 0.186805 -0.375943
10.34371 9.18830 8.54145 -0.215239 0.108186 -0.150632
13.63269 11.15701 5.02140 2.155644 -0.743549 -0.950742
17.75437 7.43604 6.83968 -0.444498 -0.746918 -1.159342
18.09282 7.72729 9.71562 -2.117278 -1.119415 -1.384933
18.15835 5.16326 4.91013 1.188753 -0.462204 -0.580985
6.09164 9.97706 5.73875 -0.036590 -0.029854 0.076182
6.68418 11.55706 5.21258 -0.033233 0.012189 -0.002079
7.67907 10.85631 2.30261 0.097591 -0.103810 0.093032
7.82399 7.45317 5.13435 -0.000678 0.031216 -0.012525
8.93663 7.53504 3.74997 -0.051527 0.025279 0.017943
7.18461 7.59572 3.47626 -0.033990 -0.014668 -0.032812
3.29630 9.24479 2.64156 -0.086166 -0.015011 -0.072996
3.61950 8.76918 4.32382 -0.037575 -0.028813 0.050226
4.74571 8.29932 3.03897 0.029164 -0.014208 -0.018421
5.18568 11.69978 1.60165 -0.130086 0.106924 -0.148469
3.11904 11.63887 4.47758 -0.135201 -0.043797 0.054273
11.24254 11.18517 4.04458 -0.143513 0.059889 -0.250674
10.76370 11.95437 6.32036 0.016885 -0.042605 -0.026132
14.19455 8.61754 6.07009 0.243409 -0.119004 0.163951
13.40970 8.86943 3.80388 -0.171262 0.115899 0.397580
10.26540 7.42688 6.67908 -0.125722 -0.147405 -0.022317
12.40735 7.75669 7.83633 -0.078618 0.062397 -0.089653
9.39234 9.52550 8.36983 0.182856 -0.120633 0.014398
10.81070 9.81608 9.19317 0.086466 -0.051146 -0.032012
14.63944 11.28617 4.68955 -1.448727 0.224647 0.380120
13.52016 11.65342 5.88912 0.156792 0.466215 0.674060
19.36971 12.83962 8.40484 0.236082 0.062425 -0.100547
20.61326 12.52391 7.15744 0.030156 -0.004945 -0.022094
18.41218 12.47475 4.66557 0.046176 0.247135 -0.083652
16.83347 11.62342 8.78088 0.155357 -0.062513 -0.022672
16.34370 10.69327 7.31831 -0.512292 0.180188 0.305602
16.16139 12.51575 7.34012 0.493175 -0.966308 0.418740
17.85746 16.53218 6.86748 0.060636 -0.078920 -0.000705
17.94746 15.64222 8.40313 0.029193 -0.025735 -0.048430
16.92342 15.04394 7.08534 0.122441 -0.045743 -0.010462
19.41745 15.03991 4.38642 -0.020925 -0.023744 0.064240
20.76070 16.07752 7.54925 0.029428 -0.188884 -0.254489
19.44455 8.34976 5.10727 0.081801 -0.084695 -0.467646
20.29837 8.02939 7.37740 -0.062798 -0.092858 -0.183207
15.89981 5.79102 5.99331 -0.071814 0.028095 -0.019434
16.90768 7.28178 4.30622 -0.108490 0.342621 -0.455982
15.86652 8.30807 8.54198 0.207313 -0.266160 -0.053551
16.49473 5.94088 8.58383 -0.073003 -0.372537 0.043051
18.22943 8.67239 9.94344 0.351706 1.511938 0.443061
18.85682 7.13962 9.91607 1.264095 -0.721562 0.394798
18.92268 5.38347 4.23711 -0.720095 -0.160715 0.584001
18.45469 4.37837 5.50696 -0.250740 0.408897 -0.216529
-----------------------------------------------------------------------------------
total drift: 0.043264 -0.022441 0.004024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7922745147 eV
energy without entropy= -382.8423481192 energy(sigma->0) = -382.80896572
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.503 0.017 2.192
3 0.672 1.507 0.017 2.196
4 0.673 1.501 0.013 2.187
5 0.671 1.497 0.017 2.184
6 0.671 1.498 0.017 2.186
7 0.668 0.972 0.346 1.987
8 0.673 0.959 0.317 1.949
9 0.681 0.961 0.262 1.904
10 0.683 0.979 0.230 1.892
11 0.679 0.985 0.238 1.902
12 0.669 0.974 0.343 1.986
13 0.672 0.954 0.315 1.941
14 0.674 0.971 0.279 1.924
15 0.681 0.977 0.227 1.885
16 0.679 0.972 0.230 1.881
17 1.243 2.949 0.010 4.202
18 1.237 2.977 0.005 4.220
19 1.242 2.954 0.010 4.206
20 1.245 2.945 0.010 4.200
21 1.244 2.953 0.010 4.207
22 1.234 2.973 0.004 4.211
23 1.242 2.950 0.010 4.202
24 1.246 2.940 0.010 4.196
25 0.974 2.203 0.006 3.183
26 0.965 2.225 0.014 3.203
27 0.982 2.187 0.015 3.184
28 0.974 2.184 0.006 3.164
29 0.961 2.263 0.015 3.239
30 0.963 2.222 0.013 3.198
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.162
42 0.153 0.001 0.000 0.154
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.154
45 0.148 0.001 0.000 0.149
46 0.153 0.001 0.000 0.154
47 0.151 0.001 0.000 0.151
48 0.159 0.004 0.000 0.163
49 0.161 0.004 0.000 0.165
50 0.150 0.003 0.000 0.153
51 0.165 0.004 0.000 0.170
52 0.158 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.151 0.006 0.000 0.157
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.162
57 0.154 0.002 0.000 0.156
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.155 0.001 0.000 0.156
64 0.152 0.001 0.000 0.152
65 0.152 0.001 0.000 0.152
66 0.155 0.001 0.000 0.156
67 0.150 0.001 0.000 0.150
68 0.154 0.001 0.000 0.155
69 0.170 0.005 0.000 0.175
70 0.170 0.005 0.000 0.175
71 0.155 0.004 0.000 0.159
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.13 55.74 3.03 91.90
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 701.227
User time (sec): 626.001
System time (sec): 75.226
Elapsed time (sec): 703.886
Maximum memory used (kb): 1304912.
Average memory used (kb): N/A
Minor page faults: 381444
Major page faults: 0
Voluntary context switches: 11710