iterations/neb0_image09_iter8_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 2024.09.28 23:55:06
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.637 0.641 0.472- 53 1.09 52 1.11 12 1.83 13 1.85
5 0.549 0.587 0.485- 55 1.09 56 1.12 57 1.14 12 1.76
6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.278 0.488 0.299- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.469 0.371- 45 1.44 44 1.50 25 1.69 27 1.78
11 0.384 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.74
12 0.599 0.578 0.427- 22 1.63 21 1.68 5 1.76 4 1.83
13 0.634 0.727 0.428- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.562 0.322 0.350- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.557 0.369 0.545- 67 1.48 68 1.49 29 1.72 28 1.75
17 0.290 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 9 1.65 7 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.67
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.99 12 1.68
22 0.616 0.502 0.448- 12 1.63 14 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.681 0.769 0.443- 62 0.97 13 1.66
25 0.404 0.474 0.417- 10 1.69 11 1.74 9 1.75
26 0.355 0.458 0.584- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.364- 51 1.04 50 1.08 10 1.78
28 0.582 0.372 0.439- 14 1.73 16 1.75 15 1.76
29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.72
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.113 0.582 0.312- 20 0.97
42 0.386 0.557 0.285- 9 1.49
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.422 0.427- 10 1.50
45 0.461 0.455 0.278- 10 1.44
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.371 0.489 0.628- 26 1.02
50 0.500 0.567 0.336- 27 1.08
51 0.474 0.576 0.426- 27 1.04
52 0.632 0.642 0.545- 4 1.11
53 0.671 0.622 0.460- 4 1.09
54 0.607 0.627 0.293- 21 0.99
55 0.541 0.574 0.554- 5 1.09
56 0.533 0.542 0.454- 5 1.12
57 0.527 0.632 0.464- 5 1.14
58 0.586 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.50
64 0.666 0.404 0.476- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.48
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.223872520 0.525291380 0.340299140
0.275876950 0.395114010 0.291455550
0.145654580 0.454025540 0.241547620
0.636966440 0.640736910 0.472007890
0.548822440 0.587366610 0.484985090
0.586358110 0.777694050 0.472209780
0.277865960 0.488317120 0.298544460
0.177208370 0.533749750 0.259274040
0.369376630 0.537286830 0.374371890
0.454951890 0.468903340 0.370929840
0.383579080 0.420450090 0.499137740
0.599209870 0.577698830 0.426596850
0.634059670 0.727073500 0.427647890
0.627096140 0.423932930 0.420789830
0.562357490 0.322342860 0.350489660
0.556990690 0.368549690 0.545134560
0.290415810 0.521326160 0.200674910
0.317833250 0.508756370 0.369520290
0.201716530 0.559709520 0.165101040
0.141860750 0.594788930 0.286251980
0.593709630 0.584874650 0.315719910
0.616392460 0.502234960 0.448434040
0.629659330 0.716310850 0.316911590
0.681470130 0.768632360 0.443141090
0.403648530 0.474363020 0.417061060
0.354584660 0.458137330 0.584199000
0.468330120 0.555329860 0.364234650
0.581869050 0.371990670 0.439373480
0.592434910 0.387328830 0.632153180
0.597252360 0.260001530 0.313098330
0.212303480 0.496639790 0.398760360
0.231758070 0.576086160 0.364471200
0.264899130 0.541478940 0.169920440
0.270725890 0.372101680 0.357284260
0.307595430 0.376039640 0.264736990
0.249101730 0.377983300 0.246800830
0.119146050 0.460233280 0.191501370
0.130134930 0.436286150 0.303773960
0.168079140 0.414223700 0.217958860
0.183200210 0.582692270 0.121821060
0.113473370 0.582490820 0.312352760
0.385567790 0.557453690 0.284738740
0.368183620 0.596245940 0.435556110
0.482290680 0.421937750 0.426977260
0.460717880 0.454655240 0.277632080
0.352171430 0.371156380 0.458863000
0.423168430 0.386067220 0.538224620
0.322904180 0.474618170 0.573476680
0.370503680 0.488551750 0.628423600
0.500482870 0.566833820 0.336131890
0.474381080 0.576353910 0.426475510
0.632085510 0.641987150 0.545027100
0.670719980 0.622037590 0.459868370
0.606720780 0.627348890 0.293130340
0.541448450 0.573546480 0.553611730
0.532868230 0.542356870 0.454225850
0.527163360 0.631551710 0.464396010
0.585585260 0.828123350 0.442801300
0.588398050 0.783177270 0.545169520
0.554267840 0.753537640 0.457060970
0.637655370 0.753867700 0.279031580
0.681887850 0.803643580 0.487788000
0.638644150 0.419057580 0.324040220
0.666300760 0.403771170 0.475679390
0.520486160 0.290695640 0.383298910
0.554047600 0.365615420 0.270950420
0.520249950 0.417903360 0.552753170
0.539892930 0.299124170 0.557296530
0.598896860 0.436066500 0.647509040
0.619563430 0.358107150 0.645797990
0.621834090 0.271078450 0.268912810
0.606747830 0.222257210 0.354280890
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)
0.22387252 0.52529138 0.34029914
0.27587695 0.39511401 0.29145555
0.14565458 0.45402554 0.24154762
0.63696644 0.64073691 0.47200789
0.54882244 0.58736661 0.48498509
0.58635811 0.77769405 0.47220978
0.27786596 0.48831712 0.29854446
0.17720837 0.53374975 0.25927404
0.36937663 0.53728683 0.37437189
0.45495189 0.46890334 0.37092984
0.38357908 0.42045009 0.49913774
0.59920987 0.57769883 0.42659685
0.63405967 0.72707350 0.42764789
0.62709614 0.42393293 0.42078983
0.56235749 0.32234286 0.35048966
0.55699069 0.36854969 0.54513456
0.29041581 0.52132616 0.20067491
0.31783325 0.50875637 0.36952029
0.20171653 0.55970952 0.16510104
0.14186075 0.59478893 0.28625198
0.59370963 0.58487465 0.31571991
0.61639246 0.50223496 0.44843404
0.62965933 0.71631085 0.31691159
0.68147013 0.76863236 0.44314109
0.40364853 0.47436302 0.41706106
0.35458466 0.45813733 0.58419900
0.46833012 0.55532986 0.36423465
0.58186905 0.37199067 0.43937348
0.59243491 0.38732883 0.63215318
0.59725236 0.26000153 0.31309833
0.21230348 0.49663979 0.39876036
0.23175807 0.57608616 0.36447120
0.26489913 0.54147894 0.16992044
0.27072589 0.37210168 0.35728426
0.30759543 0.37603964 0.26473699
0.24910173 0.37798330 0.24680083
0.11914605 0.46023328 0.19150137
0.13013493 0.43628615 0.30377396
0.16807914 0.41422370 0.21795886
0.18320021 0.58269227 0.12182106
0.11347337 0.58249082 0.31235276
0.38556779 0.55745369 0.28473874
0.36818362 0.59624594 0.43555611
0.48229068 0.42193775 0.42697726
0.46071788 0.45465524 0.27763208
0.35217143 0.37115638 0.45886300
0.42316843 0.38606722 0.53822462
0.32290418 0.47461817 0.57347668
0.37050368 0.48855175 0.62842360
0.50048287 0.56683382 0.33613189
0.47438108 0.57635391 0.42647551
0.63208551 0.64198715 0.54502710
0.67071998 0.62203759 0.45986837
0.60672078 0.62734889 0.29313034
0.54144845 0.57354648 0.55361173
0.53286823 0.54235687 0.45422585
0.52716336 0.63155171 0.46439601
0.58558526 0.82812335 0.44280130
0.58839805 0.78317727 0.54516952
0.55426784 0.75353764 0.45706097
0.63765537 0.75386770 0.27903158
0.68188785 0.80364358 0.48778800
0.63864415 0.41905758 0.32404022
0.66630076 0.40377117 0.47567939
0.52048616 0.29069564 0.38329891
0.55404760 0.36561542 0.27095042
0.52024995 0.41790336 0.55275317
0.53989293 0.29912417 0.55729653
0.59889686 0.43606650 0.64750904
0.61956343 0.35810715 0.64579799
0.62183409 0.27107845 0.26891281
0.60674783 0.22225721 0.35428089
position of ions in cartesian coordinates (Angst):
6.71617560 10.50582760 5.10448710
8.27630850 7.90228020 4.37183325
4.36963740 9.08051080 3.62321430
19.10899320 12.81473820 7.08011835
16.46467320 11.74733220 7.27477635
17.59074330 15.55388100 7.08314670
8.33597880 9.76634240 4.47816690
5.31625110 10.67499500 3.88911060
11.08129890 10.74573660 5.61557835
13.64855670 9.37806680 5.56394760
11.50737240 8.40900180 7.48706610
17.97629610 11.55397660 6.39895275
19.02179010 14.54147000 6.41471835
18.81288420 8.47865860 6.31184745
16.87072470 6.44685720 5.25734490
16.70972070 7.37099380 8.17701840
8.71247430 10.42652320 3.01012365
9.53499750 10.17512740 5.54280435
6.05149590 11.19419040 2.47651560
4.25582250 11.89577860 4.29377970
17.81128890 11.69749300 4.73579865
18.49177380 10.04469920 6.72651060
18.88977990 14.32621700 4.75367385
20.44410390 15.37264720 6.64711635
12.10945590 9.48726040 6.25591590
10.63753980 9.16274660 8.76298500
14.04990360 11.10659720 5.46351975
17.45607150 7.43981340 6.59060220
17.77304730 7.74657660 9.48229770
17.91757080 5.20003060 4.69647495
6.36910440 9.93279580 5.98140540
6.95274210 11.52172320 5.46706800
7.94697390 10.82957880 2.54880660
8.12177670 7.44203360 5.35926390
9.22786290 7.52079280 3.97105485
7.47305190 7.55966600 3.70201245
3.57438150 9.20466560 2.87252055
3.90404790 8.72572300 4.55660940
5.04237420 8.28447400 3.26938290
5.49600630 11.65384540 1.82731590
3.40420110 11.64981640 4.68529140
11.56703370 11.14907380 4.27108110
11.04550860 11.92491880 6.53334165
14.46872040 8.43875500 6.40465890
13.82153640 9.09310480 4.16448120
10.56514290 7.42312760 6.88294500
12.69505290 7.72134440 8.07336930
9.68712540 9.49236340 8.60215020
11.11511040 9.77103500 9.42635400
15.01448610 11.33667640 5.04197835
14.23143240 11.52707820 6.39713265
18.96256530 12.83974300 8.17540650
20.12159940 12.44075180 6.89802555
18.20162340 12.54697780 4.39695510
16.24345350 11.47092960 8.30417595
15.98604690 10.84713740 6.81338775
15.81490080 12.63103420 6.96594015
17.56755780 16.56246700 6.64201950
17.65194150 15.66354540 8.17754280
16.62803520 15.07075280 6.85591455
19.12966110 15.07735400 4.18547370
20.45663550 16.07287160 7.31682000
19.15932450 8.38115160 4.86060330
19.98902280 8.07542340 7.13519085
15.61458480 5.81391280 5.74948365
16.62142800 7.31230840 4.06425630
15.60749850 8.35806720 8.29129755
16.19678790 5.98248340 8.35944795
17.96690580 8.72133000 9.71263560
18.58690290 7.16214300 9.68696985
18.65502270 5.42156900 4.03369215
18.20243490 4.44514420 5.31421335
--------------------------------------------------------------------------------------------------------
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 563051. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8019. 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 2415
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1452179E+04 (-0.4426718E+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 = 15605.99274671
-Hartree energ DENC = -21119.81004779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79853845
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00763625
eigenvalues EBANDS = -1104.66030181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.17852401 eV
energy without entropy = 1452.17088775 energy(sigma->0) = 1452.17597859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220715E+04 (-0.1144629E+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 = 15605.99274671
-Hartree energ DENC = -21119.81004779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79853845
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06254154
eigenvalues EBANDS = -2325.43029380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.46343730 eV
energy without entropy = 231.40089576 energy(sigma->0) = 231.44259012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906202E+03 (-0.5872128E+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 = 15605.99274671
-Hartree energ DENC = -21119.81004779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79853845
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02585433
eigenvalues EBANDS = -2916.01383296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.15678908 eV
energy without entropy = -359.18264341 energy(sigma->0) = -359.16540719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7262638E+02 (-0.7232432E+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 = 15605.99274671
-Hartree energ DENC = -21119.81004779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79853845
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03582789
eigenvalues EBANDS = -2988.65018331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.78316587 eV
energy without entropy = -431.81899375 energy(sigma->0) = -431.79510850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1658737E+01 (-0.1655633E+01)
number of electron 183.9999914 magnetization
augmentation part 8.2445480 magnetization
Broyden mixing:
rms(total) = 0.42708E+01 rms(broyden)= 0.42684E+01
rms(prec ) = 0.44298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21119.81004779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79853845
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03626541
eigenvalues EBANDS = -2990.30935807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44190310 eV
energy without entropy = -433.47816851 energy(sigma->0) = -433.45399157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4562888E+02 (-0.1465479E+02)
number of electron 183.9999937 magnetization
augmentation part 6.3527806 magnetization
Broyden mixing:
rms(total) = 0.20867E+01 rms(broyden)= 0.20859E+01
rms(prec ) = 0.21247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21546.92621911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.89242362
PAW double counting = 10181.90685643 -10036.40878248
entropy T*S EENTRO = 0.04233586
eigenvalues EBANDS = -2537.55409428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.81302765 eV
energy without entropy = -387.85536351 energy(sigma->0) = -387.82713960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3454940E+01 (-0.1302203E+01)
number of electron 183.9999941 magnetization
augmentation part 6.0740228 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21689.57564004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.98249821
PAW double counting = 15159.19554184 -15014.41735159
entropy T*S EENTRO = 0.02465460
eigenvalues EBANDS = -2398.80224302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.35808770 eV
energy without entropy = -384.38274230 energy(sigma->0) = -384.36630590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1438133E+01 (-0.2159607E+00)
number of electron 183.9999939 magnetization
augmentation part 6.1623596 magnetization
Broyden mixing:
rms(total) = 0.43388E+00 rms(broyden)= 0.43381E+00
rms(prec ) = 0.45316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2588 1.0711 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21764.57817621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.97297602
PAW double counting = 17447.42900404 -17302.87634688
entropy T*S EENTRO = 0.04301309
eigenvalues EBANDS = -2326.14487688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91995451 eV
energy without entropy = -382.96296761 energy(sigma->0) = -382.93429221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5520104E+00 (-0.9975280E-01)
number of electron 183.9999940 magnetization
augmentation part 6.1434086 magnetization
Broyden mixing:
rms(total) = 0.12272E+00 rms(broyden)= 0.12257E+00
rms(prec ) = 0.14154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
2.3095 1.0437 1.0437 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21847.18733255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97344834
PAW double counting = 19140.87882852 -18996.61620487
entropy T*S EENTRO = 0.03984242
eigenvalues EBANDS = -2246.69097825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36794409 eV
energy without entropy = -382.40778651 energy(sigma->0) = -382.38122490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5435940E-01 (-0.3255966E-01)
number of electron 183.9999940 magnetization
augmentation part 6.1266666 magnetization
Broyden mixing:
rms(total) = 0.94456E-01 rms(broyden)= 0.94303E-01
rms(prec ) = 0.11144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.2941 1.1996 0.9084 0.9084 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21866.50769212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54170182
PAW double counting = 19245.33303139 -19101.05531786
entropy T*S EENTRO = 0.04064467
eigenvalues EBANDS = -2227.90040489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31358469 eV
energy without entropy = -382.35422936 energy(sigma->0) = -382.32713291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3436677E-01 (-0.3602672E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1260137 magnetization
Broyden mixing:
rms(total) = 0.64291E-01 rms(broyden)= 0.64245E-01
rms(prec ) = 0.80969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
2.2515 1.4884 1.1736 1.1736 0.9394 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21876.35152161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70724336
PAW double counting = 19245.11672909 -19100.80419849
entropy T*S EENTRO = 0.04871197
eigenvalues EBANDS = -2218.23063455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27921792 eV
energy without entropy = -382.32792989 energy(sigma->0) = -382.29545525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1885772E-01 (-0.7067917E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1260082 magnetization
Broyden mixing:
rms(total) = 0.99144E-01 rms(broyden)= 0.98924E-01
rms(prec ) = 0.11282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
2.1198 1.8687 1.0684 1.0684 0.7134 0.7134 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21896.82723258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04319588
PAW double counting = 19240.85721877 -19096.47878059
entropy T*S EENTRO = 0.05127589
eigenvalues EBANDS = -2198.14048987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26036020 eV
energy without entropy = -382.31163609 energy(sigma->0) = -382.27745217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1812153E-01 (-0.1073864E-01)
number of electron 183.9999940 magnetization
augmentation part 6.1257075 magnetization
Broyden mixing:
rms(total) = 0.44555E-01 rms(broyden)= 0.44264E-01
rms(prec ) = 0.56478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.3025 2.3025 1.0949 1.0949 0.7014 0.7014 0.6538 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21902.53234825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13427560
PAW double counting = 19232.22482858 -19087.83533752
entropy T*S EENTRO = 0.05087845
eigenvalues EBANDS = -2192.51898785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24223867 eV
energy without entropy = -382.29311712 energy(sigma->0) = -382.25919816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4945551E-02 (-0.1909744E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1217750 magnetization
Broyden mixing:
rms(total) = 0.50707E-01 rms(broyden)= 0.50540E-01
rms(prec ) = 0.60565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.4672 2.4672 1.0990 1.0990 0.8158 0.7207 0.7207 0.3961 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21915.45421014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32253812
PAW double counting = 19211.87571575 -19067.45576231
entropy T*S EENTRO = 0.05028699
eigenvalues EBANDS = -2179.81031384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23729312 eV
energy without entropy = -382.28758012 energy(sigma->0) = -382.25405545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4556739E-02 (-0.2337719E-02)
number of electron 183.9999940 magnetization
augmentation part 6.1204299 magnetization
Broyden mixing:
rms(total) = 0.21319E-01 rms(broyden)= 0.21215E-01
rms(prec ) = 0.30334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
2.6654 2.6654 1.0825 1.0825 0.9991 0.9991 0.7106 0.7106 0.3409 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21924.92741970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46349626
PAW double counting = 19205.44485406 -19061.01186107
entropy T*S EENTRO = 0.04899040
eigenvalues EBANDS = -2170.48524864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23273638 eV
energy without entropy = -382.28172678 energy(sigma->0) = -382.24906652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4315766E-02 (-0.5315699E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1199300 magnetization
Broyden mixing:
rms(total) = 0.14827E-01 rms(broyden)= 0.14803E-01
rms(prec ) = 0.21867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
3.3652 2.5021 1.2282 1.2282 0.9923 0.9923 0.9826 0.6949 0.6949 0.3239
0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21935.98343903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59107543
PAW double counting = 19191.48908648 -19047.04296028
entropy T*S EENTRO = 0.04947643
eigenvalues EBANDS = -2159.57474348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.23705215 eV
energy without entropy = -382.28652858 energy(sigma->0) = -382.25354429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7344996E-02 (-0.3406610E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1186154 magnetization
Broyden mixing:
rms(total) = 0.15545E-01 rms(broyden)= 0.15513E-01
rms(prec ) = 0.19795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
3.8106 2.4228 1.7768 1.0087 1.0087 1.1916 1.1916 0.9372 0.6538 0.6538
0.3218 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21945.58829375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68218486
PAW double counting = 19177.96810106 -19033.51336125
entropy T*S EENTRO = 0.04900933
eigenvalues EBANDS = -2150.07648969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24439714 eV
energy without entropy = -382.29340647 energy(sigma->0) = -382.26073359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1385126E-01 (-0.5225315E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1198299 magnetization
Broyden mixing:
rms(total) = 0.34486E-01 rms(broyden)= 0.34400E-01
rms(prec ) = 0.38009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
4.7121 2.4242 2.2444 1.1556 1.1556 1.0544 1.0544 0.8086 0.8086 0.5823
0.5823 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21954.36780286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73354334
PAW double counting = 19169.84382333 -19025.38727368
entropy T*S EENTRO = 0.05139128
eigenvalues EBANDS = -2141.36638211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25824840 eV
energy without entropy = -382.30963968 energy(sigma->0) = -382.27537883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4482268E-02 (-0.3064511E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1190339 magnetization
Broyden mixing:
rms(total) = 0.73821E-02 rms(broyden)= 0.71957E-02
rms(prec ) = 0.86270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
5.2205 2.3933 2.3933 1.2363 1.2363 0.9819 0.9819 0.8425 0.8425 0.7173
0.7173 0.5200 0.3198 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21958.49123525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74938496
PAW double counting = 19163.52152350 -19019.06207941
entropy T*S EENTRO = 0.04927338
eigenvalues EBANDS = -2137.26405015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26273067 eV
energy without entropy = -382.31200405 energy(sigma->0) = -382.27915513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5181238E-02 (-0.1058654E-03)
number of electron 183.9999940 magnetization
augmentation part 6.1184009 magnetization
Broyden mixing:
rms(total) = 0.89564E-02 rms(broyden)= 0.89366E-02
rms(prec ) = 0.10008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
5.7093 2.5192 2.5192 1.3296 1.3296 1.0930 1.0331 1.0331 0.8085 0.8085
0.6612 0.5654 0.5654 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21960.13285308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75540727
PAW double counting = 19165.64689586 -19021.18771818
entropy T*S EENTRO = 0.04934348
eigenvalues EBANDS = -2135.63343957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26791191 eV
energy without entropy = -382.31725539 energy(sigma->0) = -382.28435974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5513627E-02 (-0.3931889E-04)
number of electron 183.9999940 magnetization
augmentation part 6.1184581 magnetization
Broyden mixing:
rms(total) = 0.56479E-02 rms(broyden)= 0.56381E-02
rms(prec ) = 0.63854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
6.3945 2.9940 2.3829 1.8279 1.1747 1.1747 0.9573 0.9573 0.9064 0.9064
0.7523 0.7523 0.5944 0.5944 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21961.35250761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75166625
PAW double counting = 19171.48706632 -19027.02797929
entropy T*S EENTRO = 0.04955706
eigenvalues EBANDS = -2134.41568057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27342554 eV
energy without entropy = -382.32298260 energy(sigma->0) = -382.28994456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5261306E-02 (-0.3863536E-04)
number of electron 183.9999940 magnetization
augmentation part 6.1185124 magnetization
Broyden mixing:
rms(total) = 0.32162E-02 rms(broyden)= 0.31961E-02
rms(prec ) = 0.37250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
6.8880 3.2863 2.2376 2.2376 1.2565 1.2565 1.0329 1.0329 0.8897 0.8897
0.9238 0.7399 0.7399 0.6044 0.6044 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.23689631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74298782
PAW double counting = 19175.60930169 -19031.14957615
entropy T*S EENTRO = 0.04949449
eigenvalues EBANDS = -2133.52845069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27868684 eV
energy without entropy = -382.32818133 energy(sigma->0) = -382.29518500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2983715E-02 (-0.2286447E-04)
number of electron 183.9999940 magnetization
augmentation part 6.1186116 magnetization
Broyden mixing:
rms(total) = 0.26376E-02 rms(broyden)= 0.26313E-02
rms(prec ) = 0.29340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
7.2882 3.7234 2.2222 2.2222 1.4471 1.4471 0.9220 0.9220 1.0083 1.0083
0.8560 0.8560 0.7631 0.7631 0.5818 0.5818 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.57449649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73663087
PAW double counting = 19176.25841073 -19031.79809930
entropy T*S EENTRO = 0.04940860
eigenvalues EBANDS = -2133.18797727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28167056 eV
energy without entropy = -382.33107916 energy(sigma->0) = -382.29814009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1435001E-02 (-0.6975269E-05)
number of electron 183.9999940 magnetization
augmentation part 6.1186073 magnetization
Broyden mixing:
rms(total) = 0.17586E-02 rms(broyden)= 0.17556E-02
rms(prec ) = 0.19822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
7.5493 3.8900 2.3221 2.3221 1.5424 1.5424 0.9808 0.9808 1.0430 1.0430
0.8583 0.8583 0.8469 0.8469 0.6866 0.5928 0.5928 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.74811425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73452057
PAW double counting = 19177.14054039 -19032.68059393
entropy T*S EENTRO = 0.04946483
eigenvalues EBANDS = -2133.01337548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28310556 eV
energy without entropy = -382.33257039 energy(sigma->0) = -382.29959384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9596571E-03 (-0.3781405E-05)
number of electron 183.9999940 magnetization
augmentation part 6.1185024 magnetization
Broyden mixing:
rms(total) = 0.87099E-03 rms(broyden)= 0.86944E-03
rms(prec ) = 0.10144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
7.8594 4.4730 2.4718 2.4718 1.5935 1.5935 1.1481 1.1481 1.0970 0.9120
0.9120 0.9173 0.9173 0.8002 0.8002 0.7034 0.5902 0.5902 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.84587472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73381967
PAW double counting = 19176.77928544 -19032.31937047
entropy T*S EENTRO = 0.04942757
eigenvalues EBANDS = -2132.91580500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28406522 eV
energy without entropy = -382.33349278 energy(sigma->0) = -382.30054107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6476182E-03 (-0.2412038E-05)
number of electron 183.9999940 magnetization
augmentation part 6.1184275 magnetization
Broyden mixing:
rms(total) = 0.56710E-03 rms(broyden)= 0.56563E-03
rms(prec ) = 0.65353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
8.1473 4.7608 2.6306 2.6306 1.8269 1.8269 0.9313 0.9313 1.1344 1.1344
0.8847 0.8847 1.0490 0.8683 0.8683 0.8560 0.7329 0.5900 0.5900 0.3199
0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.90864470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73320177
PAW double counting = 19176.74642451 -19032.28670019
entropy T*S EENTRO = 0.04941216
eigenvalues EBANDS = -2132.85285869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28471283 eV
energy without entropy = -382.33412499 energy(sigma->0) = -382.30118355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3060922E-03 (-0.1018300E-05)
number of electron 183.9999940 magnetization
augmentation part 6.1183937 magnetization
Broyden mixing:
rms(total) = 0.68856E-03 rms(broyden)= 0.68766E-03
rms(prec ) = 0.74610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6320
8.2969 5.1763 2.7177 2.7177 1.8034 1.8034 1.1164 1.1164 1.2171 0.9256
0.9256 0.9997 0.9997 0.9652 0.9652 0.8212 0.8212 0.6934 0.5905 0.5905
0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.94866099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73323598
PAW double counting = 19175.97801915 -19031.51826684
entropy T*S EENTRO = 0.04940399
eigenvalues EBANDS = -2132.81320251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28501893 eV
energy without entropy = -382.33442291 energy(sigma->0) = -382.30148692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1086526E-03 (-0.4705509E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1184065 magnetization
Broyden mixing:
rms(total) = 0.74953E-03 rms(broyden)= 0.74925E-03
rms(prec ) = 0.81030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
8.3356 5.3789 2.9032 2.5468 1.9637 1.9637 1.3618 1.3618 1.2565 0.9296
0.9296 1.0283 1.0283 0.8822 0.8822 0.8929 0.8190 0.8190 0.7137 0.5903
0.5903 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.95341051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73272016
PAW double counting = 19175.72831876 -19031.26851162
entropy T*S EENTRO = 0.04940647
eigenvalues EBANDS = -2132.80810313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28512758 eV
energy without entropy = -382.33453404 energy(sigma->0) = -382.30159640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8036524E-04 (-0.2711031E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1184387 magnetization
Broyden mixing:
rms(total) = 0.36417E-03 rms(broyden)= 0.36359E-03
rms(prec ) = 0.39454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
8.5252 5.6718 3.1215 2.5117 1.9322 1.9322 1.5437 1.4482 1.4482 0.9419
0.9419 1.1000 1.1000 0.9221 0.9221 0.9078 0.9078 0.8386 0.8386 0.7071
0.5903 0.5903 0.3199 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.96504378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73269216
PAW double counting = 19175.70675343 -19031.24692344
entropy T*S EENTRO = 0.04941709
eigenvalues EBANDS = -2132.79655572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28520794 eV
energy without entropy = -382.33462504 energy(sigma->0) = -382.30168031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4865199E-04 (-0.2729768E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1184597 magnetization
Broyden mixing:
rms(total) = 0.28782E-03 rms(broyden)= 0.28610E-03
rms(prec ) = 0.31087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
8.5714 5.7161 3.1867 2.4788 2.1943 2.1943 2.0245 1.3707 1.2904 1.2904
0.9347 0.9347 1.0380 1.0380 0.8989 0.8989 0.3199 0.3199 0.8136 0.8136
0.8396 0.8396 0.7082 0.5903 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.97706478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73271575
PAW double counting = 19175.75141512 -19031.29158613
entropy T*S EENTRO = 0.04942444
eigenvalues EBANDS = -2132.78461330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28525660 eV
energy without entropy = -382.33468103 energy(sigma->0) = -382.30173141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1439761E-04 (-0.1026669E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1184486 magnetization
Broyden mixing:
rms(total) = 0.12097E-03 rms(broyden)= 0.12080E-03
rms(prec ) = 0.13787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7127
8.6597 6.2909 3.7073 2.4525 2.4159 1.9729 1.9729 1.5515 1.5515 0.9358
0.9358 1.1713 1.1068 1.1068 0.9072 0.9072 0.9748 0.8561 0.8561 0.8361
0.8361 0.3199 0.3199 0.7050 0.5903 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.97979145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73278767
PAW double counting = 19175.85170416 -19031.39189911
entropy T*S EENTRO = 0.04941921
eigenvalues EBANDS = -2132.78194378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28527099 eV
energy without entropy = -382.33469020 energy(sigma->0) = -382.30174406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2755830E-04 (-0.1153023E-06)
number of electron 183.9999940 magnetization
augmentation part 6.1184512 magnetization
Broyden mixing:
rms(total) = 0.13192E-03 rms(broyden)= 0.13182E-03
rms(prec ) = 0.13975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
8.7152 6.4161 3.8298 2.4947 2.4947 1.8373 1.8373 1.7506 1.7506 0.9344
0.9344 1.1261 1.1261 0.3199 0.3199 0.9061 0.9061 0.9395 0.9395 0.9572
0.9572 0.8097 0.8097 0.5903 0.5903 0.7020 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.98427942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73275005
PAW double counting = 19175.84361539 -19031.38379397
entropy T*S EENTRO = 0.04942044
eigenvalues EBANDS = -2132.77746334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28529855 eV
energy without entropy = -382.33471899 energy(sigma->0) = -382.30177203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2641897E-05 (-0.2884466E-07)
number of electron 183.9999940 magnetization
augmentation part 6.1184512 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15605.99274671
-Hartree energ DENC = -21962.98599692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73274391
PAW double counting = 19175.79980866 -19031.33998461
entropy T*S EENTRO = 0.04942142
eigenvalues EBANDS = -2132.77574596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28530119 eV
energy without entropy = -382.33472262 energy(sigma->0) = -382.30177500
--------------------------------------------------------------------------------------------------------
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 -57.5354 2 -57.3829 3 -57.9360 4 -57.5332 5 -57.6494
6 -58.0078 7 -93.0097 8 -93.4811 9 -92.9461 10 -92.6615
11 -92.7463 12 -93.1029 13 -93.5746 14 -93.2212 15 -92.8709
16 -92.8194 17 -79.3063 18 -79.6144 19 -80.3951 20 -80.2123
21 -79.6138 22 -79.9171 23 -80.4848 24 -80.2869 25 -71.9783
26 -72.2266 27 -72.0444 28 -72.0008 29 -72.2230 30 -72.3531
31 -41.6550 32 -41.5607 33 -43.3534 34 -41.1786 35 -41.1376
36 -41.2417 37 -41.7364 38 -41.7679 39 -41.7010 40 -44.7200
41 -44.6598 42 -39.5656 43 -39.6212 44 -39.8903 45 -39.9178
46 -39.6649 47 -39.7921 48 -42.9075 49 -42.9271 50 -42.1242
51 -42.4961 52 -41.7607 53 -41.7266 54 -43.4590 55 -41.7763
56 -41.6291 57 -41.4712 58 -41.7982 59 -41.8233 60 -41.7606
61 -44.7857 62 -44.7322 63 -39.9935 64 -39.9050 65 -39.8991
66 -39.8376 67 -39.8250 68 -39.8476 69 -42.9314 70 -42.9071
71 -43.0832 72 -43.0988
E-fermi : -5.2362 XC(G=0): -1.0149 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0408 2.00000
2 -24.9738 2.00000
3 -24.5050 2.00000
4 -24.4171 2.00000
5 -24.2397 2.00000
6 -23.9870 2.00000
7 -23.6903 2.00000
8 -23.4558 2.00000
9 -20.5680 2.00000
10 -20.5402 2.00000
11 -20.3573 2.00000
12 -20.2209 2.00000
13 -19.6127 2.00000
14 -19.5300 2.00000
15 -17.4634 2.00000
16 -17.1889 2.00000
17 -17.0276 2.00000
18 -16.6582 2.00000
19 -16.5431 2.00000
20 -16.2329 2.00000
21 -13.7624 2.00000
22 -13.5559 2.00000
23 -13.4176 2.00000
24 -13.1913 2.00000
25 -12.8453 2.00000
26 -12.8163 2.00000
27 -12.5567 2.00000
28 -12.4783 2.00000
29 -12.3054 2.00000
30 -12.0793 2.00000
31 -11.7316 2.00000
32 -11.5326 2.00000
33 -11.4931 2.00000
34 -11.3308 2.00000
35 -11.3203 2.00000
36 -10.6452 2.00000
37 -10.5660 2.00000
38 -10.3895 2.00000
39 -10.2735 2.00000
40 -10.1942 2.00000
41 -10.1493 2.00000
42 -9.8908 2.00000
43 -9.8588 2.00000
44 -9.7882 2.00000
45 -9.7499 2.00000
46 -9.7128 2.00000
47 -9.6014 2.00000
48 -9.5272 2.00000
49 -9.5058 2.00000
50 -9.3711 2.00000
51 -9.3368 2.00000
52 -9.2362 2.00000
53 -9.1210 2.00000
54 -9.0663 2.00000
55 -9.0252 2.00000
56 -8.8928 2.00000
57 -8.8776 2.00000
58 -8.7107 2.00000
59 -8.6246 2.00000
60 -8.5914 2.00000
61 -8.5547 2.00000
62 -8.4008 2.00000
63 -8.2323 2.00000
64 -8.1478 2.00000
65 -8.1361 2.00000
66 -8.0096 2.00000
67 -7.8789 2.00000
68 -7.8660 2.00000
69 -7.7889 2.00000
70 -7.7505 2.00000
71 -7.5936 2.00000
72 -7.4662 2.00000
73 -7.4461 2.00000
74 -7.3273 2.00000
75 -7.2628 2.00000
76 -7.1552 2.00000
77 -7.0276 2.00000
78 -6.9723 2.00000
79 -6.9080 2.00000
80 -6.8480 2.00000
81 -6.7999 2.00000
82 -6.7143 2.00000
83 -6.6485 2.00000
84 -6.4768 2.00000
85 -6.1735 2.00000
86 -6.1248 2.00000
87 -5.8722 2.00007
88 -5.7827 2.00077
89 -5.4435 2.05697
90 -5.4250 2.03655
91 -5.4009 1.99153
92 -5.3747 1.91412
93 -0.8286 -0.00000
94 -0.7363 -0.00000
95 -0.4539 -0.00000
96 -0.2965 -0.00000
97 -0.1981 -0.00000
98 -0.0921 -0.00000
99 -0.0232 -0.00000
100 -0.0100 -0.00000
101 0.1723 0.00000
102 0.2091 0.00000
103 0.2576 0.00000
104 0.3480 0.00000
105 0.3770 0.00000
106 0.4259 0.00000
107 0.5078 0.00000
108 0.5606 0.00000
109 0.5709 0.00000
110 0.6073 0.00000
111 0.6650 0.00000
112 0.6706 0.00000
113 0.6972 0.00000
114 0.7325 0.00000
115 0.7666 0.00000
116 0.8056 0.00000
117 0.8066 0.00000
118 0.8392 0.00000
119 0.8461 0.00000
120 0.8897 0.00000
121 0.9041 0.00000
122 0.9370 0.00000
123 0.9819 0.00000
124 1.0345 0.00000
125 1.0664 0.00000
126 1.0809 0.00000
127 1.1224 0.00000
128 1.1294 0.00000
129 1.1690 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.100 0.204 -0.036 0.015 0.032 -0.006
-3.066 1.326 -0.075 -0.161 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4749.03802 4859.31574 5997.62630 718.63601 -495.26876 1134.05376
Hartree 6684.13453 6992.19647 8286.66259 640.84053 -420.85486 1111.76413
E(xc) -724.12339 -724.60526 -724.55209 0.26270 -0.32714 0.09542
Local -13418.72530-13843.50280-16259.26036 -1355.76803 894.65176 -2249.61334
n-local -62.63363 -60.69276 -60.48346 -2.13090 -0.01974 -4.28613
augment 10.57998 10.04038 9.85471 -0.22253 1.38808 0.10208
Kinetic 2746.88283 2742.96962 2728.26596 -0.02621 21.62634 7.51007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0842284 -11.5158683 -9.1236075 1.5915793 1.1956817 -0.3740130
in kB -0.3710337 -2.0500515 -1.6241819 0.2833325 0.2128549 -0.0665817
external PRESSURE = -1.3484224 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.115E+01 0.135E+01 0.329E+01 0.897E-05 -.294E-04 0.368E-04
0.658E+02 0.184E+03 0.286E+02 -.655E+02 -.181E+03 -.283E+02 -.297E+00 -.308E+01 -.258E+00 0.571E-04 -.472E-04 -.353E-04
0.160E+03 0.112E+03 0.250E+02 -.159E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.250E+00 0.273E-04 0.193E-04 -.412E-06
-.148E+03 -.398E+02 -.104E+03 0.146E+03 0.401E+02 0.101E+03 0.349E+01 0.133E+00 0.257E+01 -.819E-04 -.152E-04 -.250E-04
0.486E+02 -.921E+02 -.127E+03 -.449E+02 0.943E+02 0.128E+03 -.711E+01 -.240E+01 -.676E+00 -.128E-03 0.482E-04 -.461E-04
0.488E+02 -.157E+03 -.620E+02 -.467E+02 0.156E+03 0.608E+02 -.215E+01 0.161E+01 0.126E+01 -.423E-04 -.144E-03 0.822E-04
0.934E+02 0.554E+02 -.729E+00 -.955E+02 -.571E+02 -.868E+00 0.215E+01 0.180E+01 0.162E+01 -.423E-05 -.556E-04 -.892E-04
0.124E+03 0.233E+02 -.213E+02 -.124E+03 -.262E+02 0.230E+02 0.140E+00 0.282E+01 -.166E+01 0.283E-04 -.268E-04 0.271E-04
-.253E+01 -.159E+03 0.243E+02 0.378E+01 0.161E+03 -.262E+02 -.132E+01 -.245E+01 0.173E+01 0.254E-03 0.283E-03 -.139E-03
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0.422E+02 0.111E+03 0.939E+02 -.440E+02 -.111E+03 -.957E+02 0.175E+01 0.790E+00 0.186E+01 -.135E-03 -.612E-04 -.162E-03
0.571E+02 0.123E+03 -.108E+03 -.586E+02 -.123E+03 0.110E+03 0.164E+01 -.901E-01 -.176E+01 -.193E-03 -.256E-04 -.466E-04
-.720E+02 -.647E+02 0.265E+03 0.108E+03 0.620E+02 -.275E+03 -.360E+02 0.267E+01 0.104E+02 0.126E-03 -.685E-04 -.247E-04
0.959E+02 -.560E+02 -.104E+03 -.103E+03 0.535E+02 0.122E+03 0.676E+01 0.249E+01 -.176E+02 0.229E-03 0.383E-04 -.128E-03
0.746E+02 -.112E+03 0.244E+03 -.407E+02 0.103E+03 -.242E+03 -.339E+02 0.858E+01 -.176E+01 0.770E-04 -.154E-03 -.218E-04
0.244E+03 -.228E+03 -.519E+02 -.228E+03 0.262E+03 0.433E+02 -.159E+02 -.331E+02 0.858E+01 0.562E-04 -.912E-04 0.113E-03
-.461E+02 0.108E+02 0.307E+03 0.300E+02 -.390E+02 -.325E+03 0.162E+02 0.286E+02 0.184E+02 -.530E-04 0.254E-04 -.150E-03
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0.220E+02 0.549E+02 -.221E+02 -.228E+02 -.547E+02 0.247E+02 -.247E+00 -.516E+00 -.232E+01 0.222E-03 0.204E-03 -.110E-03
0.108E+03 0.422E+02 -.211E+03 -.107E+03 -.571E+02 0.214E+03 -.116E+01 0.151E+02 -.296E+01 0.336E-04 0.105E-03 -.617E-04
0.473E+02 -.138E+03 0.107E+03 -.655E+02 0.141E+03 -.119E+03 0.206E+02 -.300E+01 0.129E+02 -.278E-03 0.212E-03 -.318E-03
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-.836E+02 0.853E+02 -.218E+03 0.706E+02 -.906E+02 0.224E+03 0.132E+02 0.529E+01 -.547E+01 0.679E-04 0.704E-04 -.115E-03
-.809E+02 0.190E+03 0.104E+03 0.672E+02 -.191E+03 -.111E+03 0.138E+02 0.129E+01 0.605E+01 0.178E-04 0.528E-04 0.132E-04
0.458E+02 0.279E+02 -.720E+02 -.474E+02 -.306E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.615E-05 0.319E-05 0.239E-04
0.111E+02 -.738E+02 -.428E+02 -.996E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.133E-05 -.111E-04 0.194E-04
0.473E+02 -.464E+02 0.779E+02 -.535E+02 0.497E+02 -.818E+02 0.613E+01 -.336E+01 0.394E+01 0.244E-04 -.129E-04 -.143E-04
0.286E+02 0.636E+02 -.495E+02 -.293E+02 -.659E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.158E-04 -.120E-04 -.135E-04
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0.512E+02 0.585E+02 0.413E+02 -.551E+02 -.603E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.301E-04 -.108E-04 -.147E-05
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.506E+02 0.389E+01 -.554E+00 0.367E+01 0.139E-05 0.275E-05 -.139E-04
0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.407E-05 0.613E-05 0.263E-04
0.452E+01 0.677E+02 0.278E+02 -.127E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.174E+01 0.151E-04 -.537E-05 -.141E-04
0.659E+02 -.600E+02 0.935E+02 -.705E+02 0.640E+02 -.992E+02 0.458E+01 -.399E+01 0.567E+01 0.639E-05 -.129E-04 -.296E-04
0.115E+03 0.179E+00 -.451E+02 -.122E+03 -.204E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.154E-04 -.126E-04 0.363E-04
-.607E+01 -.349E+02 0.509E+02 0.705E+01 0.358E+02 -.538E+02 -.108E+01 -.921E+00 0.288E+01 0.823E-04 0.164E-04 0.150E-04
0.126E+02 -.637E+02 -.287E+02 -.127E+02 0.660E+02 0.305E+02 0.707E-01 -.244E+01 -.187E+01 0.557E-04 0.664E-05 -.157E-04
-.566E+01 0.377E+02 -.103E+02 0.723E+01 -.394E+02 0.119E+02 -.163E+01 0.187E+01 -.170E+01 -.104E-04 0.272E-04 -.360E-04
-.364E+01 0.242E+02 0.607E+02 0.396E+01 -.255E+02 -.650E+02 -.468E+00 0.528E+00 0.331E+01 0.146E-04 0.607E-04 0.934E-05
0.292E+02 0.610E+02 -.255E+01 -.312E+02 -.630E+02 0.133E+01 0.194E+01 0.204E+01 0.125E+01 0.231E-04 -.173E-04 -.145E-04
-.126E+02 0.450E+02 -.349E+02 0.150E+02 -.464E+02 0.361E+02 -.245E+01 0.145E+01 -.123E+01 0.708E-05 0.566E-05 -.358E-04
0.884E+02 -.190E+02 -.275E+02 -.950E+02 0.212E+02 0.265E+02 0.672E+01 -.224E+01 0.109E+01 -.863E-04 0.464E-04 -.745E-05
-.165E+02 -.431E+02 -.806E+02 0.198E+02 0.473E+02 0.853E+02 -.334E+01 -.419E+01 -.473E+01 0.523E-04 0.864E-04 0.549E-04
-.393E+02 -.314E+02 0.545E+02 0.429E+02 0.322E+02 -.569E+02 -.528E+01 -.140E+01 0.234E+01 -.287E-03 -.448E-04 0.709E-04
0.813E+01 -.547E+02 -.592E+02 -.771E+01 0.573E+02 0.648E+02 -.119E+01 -.280E+01 -.592E+01 -.701E-04 -.990E-04 -.285E-03
-.239E+02 -.125E+02 -.870E+02 0.232E+02 0.125E+02 0.921E+02 0.663E+00 -.880E-01 -.520E+01 -.228E-04 0.559E-05 0.107E-04
-.979E+02 0.155E+02 -.749E+01 0.103E+03 -.173E+02 0.665E+01 -.498E+01 0.191E+01 0.862E+00 -.265E-04 -.367E-05 -.114E-04
-.390E+02 -.620E+02 0.766E+02 0.417E+02 0.681E+02 -.792E+02 -.295E+01 -.646E+01 0.281E+01 -.705E-05 0.340E-05 -.366E-04
0.177E+02 -.464E+01 -.854E+02 -.183E+02 0.355E+01 0.912E+02 0.129E+01 0.152E+01 -.517E+01 -.276E-04 0.247E-04 0.844E-05
0.271E+02 0.286E+02 -.249E+01 -.297E+02 -.324E+02 0.514E+00 0.219E+01 0.414E+01 0.192E+01 -.615E-04 0.246E-04 -.347E-04
0.418E+02 -.663E+02 -.815E+01 -.438E+02 0.693E+02 0.727E+01 0.275E+01 -.375E+01 0.129E+01 -.347E-04 -.150E-04 -.119E-04
0.102E+02 -.831E+02 0.142E+02 -.103E+02 0.881E+02 -.164E+02 0.175E+00 -.493E+01 0.213E+01 -.128E-04 -.413E-04 0.167E-04
0.299E+01 -.372E+02 -.737E+02 -.277E+01 0.377E+02 0.790E+02 -.226E+00 -.551E+00 -.532E+01 -.957E-05 -.274E-04 0.500E-04
0.611E+02 -.176E+02 0.850E-01 -.658E+02 0.153E+02 -.118E+01 0.474E+01 0.232E+01 0.110E+01 -.220E-04 -.390E-04 0.962E-05
-.368E+02 -.898E+02 0.871E+02 0.388E+02 0.960E+02 -.921E+02 -.203E+01 -.625E+01 0.500E+01 -.134E-04 -.389E-04 -.385E-04
-.390E+02 -.910E+02 -.711E+02 0.393E+02 0.970E+02 0.767E+02 -.356E+00 -.605E+01 -.569E+01 -.188E-04 -.840E-05 0.488E-04
-.497E+02 0.157E+02 0.524E+02 0.504E+02 -.158E+02 -.554E+02 -.728E+00 0.151E+00 0.299E+01 0.258E-04 0.775E-05 -.300E-04
-.744E+02 0.262E+02 -.191E+02 0.768E+02 -.270E+02 0.208E+02 -.244E+01 0.838E+00 -.171E+01 0.386E-04 -.751E-05 -.358E-04
0.350E+02 0.483E+02 0.192E+01 -.377E+02 -.496E+02 -.922E+00 0.264E+01 0.133E+01 -.980E+00 -.333E-04 -.832E-05 -.209E-04
0.424E+01 0.368E+01 0.554E+02 -.476E+01 -.195E+01 -.578E+02 0.545E+00 -.178E+01 0.246E+01 -.198E-04 0.117E-04 -.197E-04
0.293E+02 0.111E+00 -.334E+02 -.317E+02 0.201E+01 0.337E+02 0.235E+01 -.205E+01 -.242E+00 -.477E-04 0.279E-04 -.305E-04
0.152E+02 0.607E+02 -.263E+02 -.163E+02 -.635E+02 0.267E+02 0.109E+01 0.286E+01 -.412E+00 -.257E-04 -.300E-04 -.435E-04
-.315E+02 -.567E+02 -.572E+02 0.327E+02 0.634E+02 0.589E+02 -.128E+01 -.679E+01 -.169E+01 0.178E-05 0.491E-04 0.551E-05
-.780E+02 0.580E+02 -.460E+02 0.834E+02 -.619E+02 0.475E+02 -.556E+01 0.407E+01 -.149E+01 0.336E-04 -.126E-04 -.156E-04
-.721E+02 0.126E+02 0.656E+02 0.773E+02 -.111E+02 -.705E+02 -.517E+01 -.154E+01 0.480E+01 0.154E-04 0.307E-04 0.213E-05
-.367E+02 0.846E+02 -.326E+02 0.387E+02 -.901E+02 0.369E+02 -.195E+01 0.541E+01 -.433E+01 -.558E-06 0.187E-04 0.131E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.533E+02 -.327E+02 -.433E-12 0.142E-13 0.888E-12 -.308E+02 0.533E+02 0.327E+02 0.295E-04 0.283E-03 -.259E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71618 10.50583 5.10449 0.017253 -0.020266 -0.016008
8.27631 7.90228 4.37183 0.007819 -0.010060 0.013977
4.36964 9.08051 3.62321 0.008113 -0.004128 0.003359
19.10899 12.81474 7.08012 0.807399 0.446806 0.145094
16.46467 11.74733 7.27478 -3.452206 -0.214791 -0.197910
17.59074 15.55388 7.08315 0.016212 -0.062754 0.001742
8.33598 9.76634 4.47817 0.030496 0.031180 0.028217
5.31625 10.67499 3.88911 0.013547 -0.016003 0.014627
11.08130 10.74574 5.61558 -0.067656 0.323938 -0.106280
13.64856 9.37807 5.56395 1.051611 1.287497 0.232731
11.50737 8.40900 7.48707 -0.112292 -0.274589 0.088512
17.97630 11.55398 6.39895 1.383434 0.226782 -0.958034
19.02179 14.54147 6.41472 -0.045606 0.091325 -0.142827
18.81288 8.47866 6.31185 0.058667 0.182247 0.055854
16.87072 6.44686 5.25734 -0.068697 0.209058 0.004031
16.70972 7.37099 8.17702 0.181868 -0.060126 0.241525
8.71247 10.42652 3.01012 -0.018209 -0.007920 -0.018863
9.53500 10.17513 5.54280 -0.166793 -0.069874 -0.007462
6.05150 11.19419 2.47652 -0.003489 0.014694 -0.011973
4.25582 11.89578 4.29378 -0.025864 0.015005 0.010625
17.81129 11.69749 4.73580 0.119474 0.402741 0.482429
18.49177 10.04470 6.72651 0.327048 -0.643227 -0.002629
18.88978 14.32622 4.75367 0.033371 0.041487 0.020087
20.44410 15.37265 6.64712 0.077360 0.067749 0.008461
12.10946 9.48726 6.25592 -1.004052 -0.325948 0.211795
10.63754 9.16275 8.76298 -0.094893 0.153389 0.143477
14.04990 11.10660 5.46352 2.416607 0.415810 0.407333
17.45607 7.43981 6.59060 -0.068321 -0.098098 -0.190085
17.77305 7.74658 9.48230 0.194137 -0.032345 0.040233
17.91757 5.20003 4.69647 0.018851 -0.048792 -0.009405
6.36910 9.93280 5.98141 -0.005719 0.001010 0.003454
6.95274 11.52172 5.46707 0.001321 0.011956 0.000448
7.94697 10.82958 2.54881 0.008826 -0.005054 0.004634
8.12178 7.44203 5.35926 -0.004058 -0.002795 0.005080
9.22786 7.52079 3.97105 -0.002450 0.000020 -0.002526
7.47305 7.55967 3.70201 -0.002616 0.004050 -0.004906
3.57438 9.20467 2.87252 -0.005152 -0.000706 -0.004385
3.90405 8.72572 4.55661 0.000588 0.007348 -0.009027
5.04237 8.28447 3.26938 -0.007738 -0.000681 -0.000816
5.49601 11.65385 1.82732 -0.002715 0.002985 0.000654
3.40420 11.64982 4.68529 0.003600 -0.008837 0.001925
11.56703 11.14907 4.27108 -0.105763 -0.064952 -0.033670
11.04551 11.92492 6.53334 0.025206 -0.057678 0.002167
14.46872 8.43875 6.40466 -0.062127 0.128890 -0.164603
13.82154 9.09310 4.16448 -0.152696 -0.735638 -0.996814
10.56514 7.42313 6.88295 -0.003270 -0.024484 0.026058
12.69505 7.72134 8.07337 -0.017146 0.017908 -0.019039
9.68713 9.49236 8.60215 0.042295 -0.036064 -0.002826
11.11511 9.77103 9.42635 -0.019656 -0.041130 -0.029207
15.01449 11.33668 5.04198 -1.701497 -0.559018 -0.073183
14.23143 11.52708 6.39713 -0.766173 -0.236582 -0.316234
18.96257 12.83974 8.17541 0.033604 -0.035864 -0.098609
20.12160 12.44075 6.89803 0.465880 0.130974 0.024776
18.20162 12.54698 4.39696 -0.283686 -0.408898 0.192229
16.24345 11.47093 8.30418 0.673953 0.426064 0.591897
15.98605 10.84714 6.81339 -0.325101 0.338754 -0.058805
15.81490 12.63103 6.96594 0.771450 -0.788762 0.408793
17.56756 16.56247 6.64202 0.017097 -0.011644 -0.002816
17.65194 15.66355 8.17754 -0.000477 0.007142 -0.002455
16.62804 15.07075 6.85591 0.013820 0.009727 0.002494
19.12966 15.07735 4.18547 -0.022988 -0.060939 0.041104
20.45664 16.07287 7.31682 -0.002014 0.008618 -0.004221
19.15932 8.38115 4.86060 -0.009194 -0.001073 0.009054
19.98902 8.07542 7.13519 0.002209 0.013565 -0.002743
15.61458 5.81391 5.74948 0.007895 -0.015772 0.012805
16.62143 7.31231 4.06426 0.018095 -0.043984 0.068985
15.60750 8.35807 8.29130 -0.054515 0.069451 0.053716
16.19679 5.98248 8.35945 -0.009823 -0.001941 -0.018204
17.96691 8.72133 9.71264 -0.027636 -0.140359 -0.030080
18.58690 7.16214 9.68697 -0.181044 0.137281 -0.045552
18.65502 5.42157 4.03369 0.035488 0.007425 -0.042402
18.20243 4.44514 5.31421 0.018735 -0.061100 0.020216
-----------------------------------------------------------------------------------
total drift: -0.010702 -0.020281 -0.023391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.2853011936 eV
energy without entropy= -382.3347226169 energy(sigma->0) = -382.30177500
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.676 1.516 0.014 2.206
5 0.681 1.526 0.017 2.224
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.318 1.949
9 0.679 0.961 0.268 1.907
10 0.689 1.009 0.244 1.941
11 0.680 0.989 0.241 1.910
12 0.672 1.010 0.372 2.054
13 0.672 0.959 0.318 1.950
14 0.673 0.964 0.272 1.909
15 0.679 0.980 0.235 1.894
16 0.681 0.983 0.238 1.901
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.245 2.930 0.010 4.185
22 1.234 2.985 0.005 4.223
23 1.242 2.950 0.010 4.202
24 1.245 2.946 0.010 4.201
25 0.975 2.222 0.006 3.203
26 0.963 2.236 0.014 3.213
27 0.991 2.145 0.015 3.151
28 0.975 2.196 0.006 3.177
29 0.961 2.233 0.014 3.209
30 0.964 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.158 0.001 0.000 0.159
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.149 0.003 0.000 0.152
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.161 0.002 0.000 0.163
54 0.144 0.005 0.000 0.150
55 0.162 0.002 0.000 0.164
56 0.159 0.002 0.000 0.161
57 0.154 0.002 0.000 0.156
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 0.001 0.000 0.154
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.14 55.82 3.08 92.04
total amount of memory used by VASP MPI-rank0 563051. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8019. 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): 717.416
User time (sec): 639.339
System time (sec): 78.077
Elapsed time (sec): 718.886
Maximum memory used (kb): 1304752.
Average memory used (kb): N/A
Minor page faults: 389860
Major page faults: 0
Voluntary context switches: 13699