iterations/neb0_image08_iter38_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:03:17
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 1.11 8 1.85 7 1.88
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.644 0.473- 53 1.09 52 1.12 12 1.78 13 1.87
5 0.561 0.588 0.514- 55 1.13 57 1.18 56 1.25 12 1.85
6 0.587 0.777 0.472- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.277 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.177 0.534 0.259- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.368 0.538 0.373- 42 1.47 43 1.50 18 1.65 25 1.75
10 0.447 0.466 0.350- 45 1.47 44 1.57 25 1.73 27 1.97
11 0.382 0.419 0.500- 47 1.50 46 1.50 26 1.73 25 1.74
12 0.609 0.581 0.437- 22 1.65 21 1.70 4 1.78 5 1.85
13 0.636 0.729 0.427- 24 1.66 23 1.68 4 1.87 6 1.89
14 0.628 0.423 0.422- 64 1.49 63 1.51 22 1.63 28 1.75
15 0.562 0.322 0.351- 65 1.49 66 1.50 30 1.74 28 1.74
16 0.558 0.368 0.547- 67 1.49 68 1.50 29 1.70 28 1.78
17 0.290 0.520 0.200- 33 0.98 7 1.65
18 0.316 0.511 0.370- 9 1.65 7 1.65
19 0.202 0.561 0.165- 40 0.97 8 1.68
20 0.142 0.594 0.287- 41 0.97 8 1.66
21 0.590 0.588 0.330- 54 0.99 12 1.70
22 0.622 0.502 0.448- 14 1.63 12 1.65
23 0.631 0.716 0.317- 61 0.97 13 1.68
24 0.683 0.773 0.441- 62 0.97 13 1.66
25 0.399 0.470 0.413- 10 1.73 11 1.74 9 1.75
26 0.354 0.458 0.586- 48 1.01 49 1.02 11 1.73
27 0.445 0.562 0.323- 51 1.09 10 1.97
28 0.582 0.372 0.439- 15 1.74 14 1.75 16 1.78
29 0.593 0.387 0.631- 69 1.02 70 1.02 16 1.70
30 0.597 0.259 0.312- 72 1.01 71 1.01 15 1.74
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.11
33 0.265 0.542 0.169- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.307 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.461 0.191- 3 1.10
38 0.130 0.437 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 0.313- 20 0.97
42 0.383 0.557 0.283- 9 1.47
43 0.369 0.596 0.436- 9 1.50
44 0.482 0.434 0.417- 10 1.57
45 0.456 0.437 0.262- 10 1.47
46 0.351 0.368 0.461- 11 1.50
47 0.423 0.386 0.538- 11 1.50
48 0.323 0.475 0.574- 26 1.01
49 0.370 0.489 0.629- 26 1.02
50 0.488 0.562 0.320-
51 0.432 0.585 0.384- 27 1.09
52 0.636 0.643 0.544- 4 1.12
53 0.682 0.629 0.463- 4 1.09
54 0.604 0.625 0.296- 21 0.99
55 0.559 0.588 0.589- 5 1.13
56 0.560 0.528 0.490- 5 1.25
57 0.535 0.622 0.479- 5 1.18
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.278- 23 0.97
62 0.682 0.806 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.51
64 0.667 0.403 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.554 0.366 0.272- 15 1.50
67 0.521 0.418 0.558- 16 1.49
68 0.540 0.298 0.558- 16 1.50
69 0.599 0.435 0.648- 29 1.02
70 0.620 0.358 0.647- 29 1.02
71 0.622 0.271 0.269- 30 1.01
72 0.606 0.222 0.353- 30 1.01
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)
0.223670430 0.525339130 0.339938170
0.275806970 0.394883570 0.291681280
0.145648510 0.454147950 0.241332090
0.647205780 0.644105410 0.472798200
0.561433120 0.588361430 0.514337650
0.586785730 0.777119760 0.471991400
0.277202930 0.488097700 0.298058400
0.177252270 0.533810630 0.259067660
0.367687850 0.537610320 0.372657100
0.447281240 0.466054740 0.350443010
0.382145440 0.418981740 0.500488880
0.609148380 0.581333340 0.436897850
0.636152260 0.729109000 0.426541690
0.628110720 0.422936430 0.421824260
0.562479400 0.322432830 0.351426400
0.557615210 0.368079390 0.547211200
0.289981370 0.519923630 0.199657380
0.315760220 0.510690120 0.370376500
0.201772890 0.560746720 0.165336890
0.141788480 0.594215260 0.287071170
0.590441160 0.587729800 0.330142120
0.621543800 0.501534910 0.448241500
0.630730430 0.716313110 0.316639840
0.682766430 0.772778300 0.441339910
0.398860970 0.470121580 0.412897570
0.353747350 0.457627470 0.586450480
0.444692930 0.562171260 0.322602110
0.581795550 0.371637500 0.438696010
0.593358760 0.386751530 0.631436650
0.596846130 0.259182620 0.312044780
0.212242160 0.496723200 0.398526110
0.231993030 0.576108350 0.363914510
0.264884870 0.541505240 0.169234420
0.270528670 0.371648040 0.357219450
0.307453100 0.375632370 0.264987190
0.249032660 0.378120050 0.246875420
0.119121060 0.460569600 0.191386680
0.130021890 0.436722760 0.303670270
0.167818300 0.413979630 0.217936490
0.182836830 0.582914770 0.121818930
0.113348670 0.581603380 0.312785030
0.383495360 0.556854680 0.283182150
0.368589870 0.596105850 0.435670010
0.481698170 0.433701040 0.416767390
0.456318400 0.436557470 0.262229760
0.350913750 0.368379270 0.460615230
0.423079890 0.386136100 0.537728500
0.322595410 0.475028860 0.573878420
0.369870160 0.488960660 0.628862470
0.487607370 0.562393280 0.320208830
0.432451400 0.584966820 0.383888720
0.635517820 0.642524700 0.543519670
0.681941860 0.628845030 0.463479530
0.603809270 0.625075510 0.295668280
0.558526340 0.588221010 0.589183630
0.560495510 0.528408720 0.490066600
0.534589830 0.622120500 0.478698780
0.585813980 0.827711720 0.442509180
0.588601390 0.783218640 0.544916830
0.554441000 0.753592620 0.456892050
0.637496360 0.753691450 0.277804440
0.682321940 0.805638640 0.488469070
0.638729100 0.418505150 0.323530350
0.667169390 0.402759800 0.476381290
0.520541270 0.290525610 0.383866960
0.554013580 0.365715590 0.271663060
0.521039930 0.417876520 0.557934500
0.539916110 0.298366270 0.557591860
0.598731340 0.435444650 0.648051020
0.620384220 0.358016860 0.646950270
0.621541180 0.270955090 0.268595020
0.606442710 0.221650230 0.353021540
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)
0.22367043 0.52533913 0.33993817
0.27580697 0.39488357 0.29168128
0.14564851 0.45414795 0.24133209
0.64720578 0.64410541 0.47279820
0.56143312 0.58836143 0.51433765
0.58678573 0.77711976 0.47199140
0.27720293 0.48809770 0.29805840
0.17725227 0.53381063 0.25906766
0.36768785 0.53761032 0.37265710
0.44728124 0.46605474 0.35044301
0.38214544 0.41898174 0.50048888
0.60914838 0.58133334 0.43689785
0.63615226 0.72910900 0.42654169
0.62811072 0.42293643 0.42182426
0.56247940 0.32243283 0.35142640
0.55761521 0.36807939 0.54721120
0.28998137 0.51992363 0.19965738
0.31576022 0.51069012 0.37037650
0.20177289 0.56074672 0.16533689
0.14178848 0.59421526 0.28707117
0.59044116 0.58772980 0.33014212
0.62154380 0.50153491 0.44824150
0.63073043 0.71631311 0.31663984
0.68276643 0.77277830 0.44133991
0.39886097 0.47012158 0.41289757
0.35374735 0.45762747 0.58645048
0.44469293 0.56217126 0.32260211
0.58179555 0.37163750 0.43869601
0.59335876 0.38675153 0.63143665
0.59684613 0.25918262 0.31204478
0.21224216 0.49672320 0.39852611
0.23199303 0.57610835 0.36391451
0.26488487 0.54150524 0.16923442
0.27052867 0.37164804 0.35721945
0.30745310 0.37563237 0.26498719
0.24903266 0.37812005 0.24687542
0.11912106 0.46056960 0.19138668
0.13002189 0.43672276 0.30367027
0.16781830 0.41397963 0.21793649
0.18283683 0.58291477 0.12181893
0.11334867 0.58160338 0.31278503
0.38349536 0.55685468 0.28318215
0.36858987 0.59610585 0.43567001
0.48169817 0.43370104 0.41676739
0.45631840 0.43655747 0.26222976
0.35091375 0.36837927 0.46061523
0.42307989 0.38613610 0.53772850
0.32259541 0.47502886 0.57387842
0.36987016 0.48896066 0.62886247
0.48760737 0.56239328 0.32020883
0.43245140 0.58496682 0.38388872
0.63551782 0.64252470 0.54351967
0.68194186 0.62884503 0.46347953
0.60380927 0.62507551 0.29566828
0.55852634 0.58822101 0.58918363
0.56049551 0.52840872 0.49006660
0.53458983 0.62212050 0.47869878
0.58581398 0.82771172 0.44250918
0.58860139 0.78321864 0.54491683
0.55444100 0.75359262 0.45689205
0.63749636 0.75369145 0.27780444
0.68232194 0.80563864 0.48846907
0.63872910 0.41850515 0.32353035
0.66716939 0.40275980 0.47638129
0.52054127 0.29052561 0.38386696
0.55401358 0.36571559 0.27166306
0.52103993 0.41787652 0.55793450
0.53991611 0.29836627 0.55759186
0.59873134 0.43544465 0.64805102
0.62038422 0.35801686 0.64695027
0.62154118 0.27095509 0.26859502
0.60644271 0.22165023 0.35302154
position of ions in cartesian coordinates (Angst):
6.71011290 10.50678260 5.09907255
8.27420910 7.89767140 4.37521920
4.36945530 9.08295900 3.61998135
19.41617340 12.88210820 7.09197300
16.84299360 11.76722860 7.71506475
17.60357190 15.54239520 7.07987100
8.31608790 9.76195400 4.47087600
5.31756810 10.67621260 3.88601490
11.03063550 10.75220640 5.58985650
13.41843720 9.32109480 5.25664515
11.46436320 8.37963480 7.50733320
18.27445140 11.62666680 6.55346775
19.08456780 14.58218000 6.39812535
18.84332160 8.45872860 6.32736390
16.87438200 6.44865660 5.27139600
16.72845630 7.36158780 8.20816800
8.69944110 10.39847260 2.99486070
9.47280660 10.21380240 5.55564750
6.05318670 11.21493440 2.48005335
4.25365440 11.88430520 4.30606755
17.71323480 11.75459600 4.95213180
18.64631400 10.03069820 6.72362250
18.92191290 14.32626220 4.74959760
20.48299290 15.45556600 6.62009865
11.96582910 9.40243160 6.19346355
10.61242050 9.15254940 8.79675720
13.34078790 11.24342520 4.83903165
17.45386650 7.43275000 6.58044015
17.80076280 7.73503060 9.47154975
17.90538390 5.18365240 4.68067170
6.36726480 9.93446400 5.97789165
6.95979090 11.52216700 5.45871765
7.94654610 10.83010480 2.53851630
8.11586010 7.43296080 5.35829175
9.22359300 7.51264740 3.97480785
7.47097980 7.56240100 3.70313130
3.57363180 9.21139200 2.87080020
3.90065670 8.73445520 4.55505405
5.03454900 8.27959260 3.26904735
5.48510490 11.65829540 1.82728395
3.40046010 11.63206760 4.69177545
11.50486080 11.13709360 4.24773225
11.05769610 11.92211700 6.53505015
14.45094510 8.67402080 6.25151085
13.68955200 8.73114940 3.93344640
10.52741250 7.36758540 6.90922845
12.69239670 7.72272200 8.06592750
9.67786230 9.50057720 8.60817630
11.09610480 9.77921320 9.43293705
14.62822110 11.24786560 4.80313245
12.97354200 11.69933640 5.75833080
19.06553460 12.85049400 8.15279505
20.45825580 12.57690060 6.95219295
18.11427810 12.50151020 4.43502420
16.75579020 11.76442020 8.83775445
16.81486530 10.56817440 7.35099900
16.03769490 12.44241000 7.18048170
17.57441940 16.55423440 6.63763770
17.65804170 15.66437280 8.17375245
16.63323000 15.07185240 6.85338075
19.12489080 15.07382900 4.16706660
20.46965820 16.11277280 7.32703605
19.16187300 8.37010300 4.85295525
20.01508170 8.05519600 7.14571935
15.61623810 5.81051220 5.75800440
16.62040740 7.31431180 4.07494590
15.63119790 8.35753040 8.36901750
16.19748330 5.96732540 8.36387790
17.96194020 8.70889300 9.72076530
18.61152660 7.16033720 9.70425405
18.64623540 5.41910180 4.02892530
18.19328130 4.43300460 5.29532310
--------------------------------------------------------------------------------------------------------
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 563042. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8010. 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 2409
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1438905E+04 (-0.4417626E+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 = 15238.33891748
-Hartree energ DENC = -20770.20955257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75642008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00973355
eigenvalues EBANDS = -1098.84078215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1438.90468856 eV
energy without entropy = 1438.89495501 energy(sigma->0) = 1438.90144405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1206288E+04 (-0.1131866E+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 = 15238.33891748
-Hartree energ DENC = -20770.20955257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75642008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03336975
eigenvalues EBANDS = -2305.15204613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.61706078 eV
energy without entropy = 232.58369103 energy(sigma->0) = 232.60593753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5870357E+03 (-0.5819693E+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 = 15238.33891748
-Hartree energ DENC = -20770.20955257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75642008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01266601
eigenvalues EBANDS = -2892.16699388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.41859070 eV
energy without entropy = -354.43125671 energy(sigma->0) = -354.42281270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7278284E+02 (-0.7239165E+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 = 15238.33891748
-Hartree energ DENC = -20770.20955257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75642008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -2964.94875936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.20142629 eV
energy without entropy = -427.21302219 energy(sigma->0) = -427.20529159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1740725E+01 (-0.1736564E+01)
number of electron 183.9999965 magnetization
augmentation part 8.1879666 magnetization
Broyden mixing:
rms(total) = 0.42161E+01 rms(broyden)= 0.42136E+01
rms(prec ) = 0.43748E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -20770.20955257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75642008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -2966.68948448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.94215142 eV
energy without entropy = -428.95374732 energy(sigma->0) = -428.94601672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4459195E+02 (-0.1470582E+02)
number of electron 183.9999973 magnetization
augmentation part 6.2691865 magnetization
Broyden mixing:
rms(total) = 0.20566E+01 rms(broyden)= 0.20558E+01
rms(prec ) = 0.20938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21192.95806501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.52768082
PAW double counting = 10056.88947505 -9911.27123466
entropy T*S EENTRO = 0.01685870
eigenvalues EBANDS = -2519.13553784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.35019987 eV
energy without entropy = -384.36705856 energy(sigma->0) = -384.35581943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3331417E+01 (-0.1165492E+01)
number of electron 183.9999976 magnetization
augmentation part 6.0082259 magnetization
Broyden mixing:
rms(total) = 0.10288E+01 rms(broyden)= 0.10285E+01
rms(prec ) = 0.10545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
1.2826 1.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21328.16878145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.17401531
PAW double counting = 14783.89150025 -14638.89869302
entropy T*S EENTRO = 0.04188164
eigenvalues EBANDS = -2387.63932900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.01878319 eV
energy without entropy = -381.06066483 energy(sigma->0) = -381.03274374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1398153E+01 (-0.3056910E+00)
number of electron 183.9999975 magnetization
augmentation part 6.0921863 magnetization
Broyden mixing:
rms(total) = 0.42635E+00 rms(broyden)= 0.42629E+00
rms(prec ) = 0.44502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
2.2538 1.0655 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21404.75887655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.16333665
PAW double counting = 16993.13557033 -16848.34734840
entropy T*S EENTRO = 0.01429602
eigenvalues EBANDS = -2313.40823134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62063021 eV
energy without entropy = -379.63492623 energy(sigma->0) = -379.62539555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5604091E+00 (-0.6411179E-01)
number of electron 183.9999975 magnetization
augmentation part 6.0673021 magnetization
Broyden mixing:
rms(total) = 0.94108E-01 rms(broyden)= 0.94053E-01
rms(prec ) = 0.11469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
2.3003 1.0131 1.0131 1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21486.13279427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.12398651
PAW double counting = 18617.91309339 -18473.38621397
entropy T*S EENTRO = 0.01248553
eigenvalues EBANDS = -2235.17140138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.06022112 eV
energy without entropy = -379.07270665 energy(sigma->0) = -379.06438296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6210275E-01 (-0.1175671E-01)
number of electron 183.9999975 magnetization
augmentation part 6.0543939 magnetization
Broyden mixing:
rms(total) = 0.68753E-01 rms(broyden)= 0.68734E-01
rms(prec ) = 0.85477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
2.1937 1.5416 1.1031 1.1031 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21509.93371612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.76320946
PAW double counting = 18717.41242077 -18572.84810160
entropy T*S EENTRO = 0.01371556
eigenvalues EBANDS = -2211.98626951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99811837 eV
energy without entropy = -379.01183393 energy(sigma->0) = -379.00269022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3106573E-01 (-0.2095438E-02)
number of electron 183.9999975 magnetization
augmentation part 6.0548821 magnetization
Broyden mixing:
rms(total) = 0.37020E-01 rms(broyden)= 0.37014E-01
rms(prec ) = 0.54274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
2.3102 2.3102 0.9914 0.9914 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21528.34713906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02852327
PAW double counting = 18682.03469465 -18537.39170058
entropy T*S EENTRO = 0.01329416
eigenvalues EBANDS = -2193.88534816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.96705265 eV
energy without entropy = -378.98034681 energy(sigma->0) = -378.97148403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2323486E-01 (-0.1580266E-02)
number of electron 183.9999975 magnetization
augmentation part 6.0513853 magnetization
Broyden mixing:
rms(total) = 0.19839E-01 rms(broyden)= 0.19835E-01
rms(prec ) = 0.33702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
3.0324 2.5252 1.1387 1.1387 0.9643 1.0311 1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21552.19995118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45335768
PAW double counting = 18681.74188769 -18537.05146198
entropy T*S EENTRO = 0.01303606
eigenvalues EBANDS = -2170.48130913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.94381778 eV
energy without entropy = -378.95685385 energy(sigma->0) = -378.94816314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1694819E-02 (-0.1714022E-02)
number of electron 183.9999975 magnetization
augmentation part 6.0488120 magnetization
Broyden mixing:
rms(total) = 0.14137E-01 rms(broyden)= 0.14131E-01
rms(prec ) = 0.21766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
3.3181 2.4902 1.3487 1.3487 0.9803 0.9803 1.0405 1.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21573.03034301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71518556
PAW double counting = 18649.44129029 -18504.71625392
entropy T*S EENTRO = 0.01290752
eigenvalues EBANDS = -2149.94553248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.94212297 eV
energy without entropy = -378.95503049 energy(sigma->0) = -378.94642547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1411085E-01 (-0.8491204E-03)
number of electron 183.9999975 magnetization
augmentation part 6.0477728 magnetization
Broyden mixing:
rms(total) = 0.96586E-02 rms(broyden)= 0.96511E-02
rms(prec ) = 0.14000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
4.2718 2.4090 2.1856 1.1051 1.1051 1.1872 1.1872 0.9724 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21585.24446318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80546296
PAW double counting = 18636.88064584 -18492.15205773
entropy T*S EENTRO = 0.01278887
eigenvalues EBANDS = -2137.83923365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.95623381 eV
energy without entropy = -378.96902269 energy(sigma->0) = -378.96049677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1078917E-01 (-0.3071375E-03)
number of electron 183.9999975 magnetization
augmentation part 6.0475399 magnetization
Broyden mixing:
rms(total) = 0.53613E-02 rms(broyden)= 0.53587E-02
rms(prec ) = 0.76394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7561
5.1743 2.4808 2.4808 1.1589 1.1589 1.1279 1.1279 0.9535 0.9535 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21594.76740188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86807785
PAW double counting = 18630.29783748 -18485.56307690
entropy T*S EENTRO = 0.01258200
eigenvalues EBANDS = -2128.39566460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.96702298 eV
energy without entropy = -378.97960498 energy(sigma->0) = -378.97121698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7169433E-02 (-0.9569762E-04)
number of electron 183.9999975 magnetization
augmentation part 6.0478497 magnetization
Broyden mixing:
rms(total) = 0.47933E-02 rms(broyden)= 0.47919E-02
rms(prec ) = 0.61234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
5.4442 2.6815 2.4178 1.2051 1.2051 1.0656 1.0656 1.0879 0.9755 0.9755
0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21597.89403793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87527936
PAW double counting = 18630.77477554 -18486.03856372
entropy T*S EENTRO = 0.01254151
eigenvalues EBANDS = -2125.28481024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.97419242 eV
energy without entropy = -378.98673392 energy(sigma->0) = -378.97837292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6880162E-02 (-0.3509590E-04)
number of electron 183.9999975 magnetization
augmentation part 6.0477382 magnetization
Broyden mixing:
rms(total) = 0.31229E-02 rms(broyden)= 0.31223E-02
rms(prec ) = 0.42080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
6.1252 2.9702 2.3284 1.8284 1.2577 1.2577 1.0835 1.0835 0.9442 0.9442
0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21599.05749016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86688485
PAW double counting = 18635.70660509 -18490.97051288
entropy T*S EENTRO = 0.01257544
eigenvalues EBANDS = -2124.11975799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.98107258 eV
energy without entropy = -378.99364802 energy(sigma->0) = -378.98526439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7540654E-02 (-0.3964698E-04)
number of electron 183.9999975 magnetization
augmentation part 6.0475229 magnetization
Broyden mixing:
rms(total) = 0.17438E-02 rms(broyden)= 0.17435E-02
rms(prec ) = 0.24339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
7.0941 3.3551 2.3440 2.3440 1.2191 1.2191 0.8900 0.9901 0.9901 1.0455
1.0455 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21600.47893952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86127477
PAW double counting = 18641.82531641 -18497.08872036
entropy T*S EENTRO = 0.01257718
eigenvalues EBANDS = -2122.70074479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.98861323 eV
energy without entropy = -379.00119041 energy(sigma->0) = -378.99280563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3909653E-02 (-0.1922459E-04)
number of electron 183.9999975 magnetization
augmentation part 6.0473924 magnetization
Broyden mixing:
rms(total) = 0.11772E-02 rms(broyden)= 0.11771E-02
rms(prec ) = 0.15770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.3563 3.6993 2.3924 2.3924 1.3753 1.3753 1.0942 1.0942 1.0747 1.0747
0.9696 0.9088 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.13370851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85659210
PAW double counting = 18643.22102291 -18498.48409223
entropy T*S EENTRO = 0.01256360
eigenvalues EBANDS = -2122.04552383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99252289 eV
energy without entropy = -379.00508648 energy(sigma->0) = -378.99671075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2302705E-02 (-0.1135434E-04)
number of electron 183.9999975 magnetization
augmentation part 6.0474447 magnetization
Broyden mixing:
rms(total) = 0.69314E-03 rms(broyden)= 0.69279E-03
rms(prec ) = 0.94067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.9083 4.2943 2.5043 2.5043 1.6487 1.3793 1.3793 1.0969 1.0969 1.0776
1.0776 0.9166 0.9166 0.9946 0.9946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.31833604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85218211
PAW double counting = 18642.31834767 -18497.58122199
entropy T*S EENTRO = 0.01255516
eigenvalues EBANDS = -2121.85897558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99482559 eV
energy without entropy = -379.00738075 energy(sigma->0) = -378.99901064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1186312E-02 (-0.5417209E-05)
number of electron 183.9999975 magnetization
augmentation part 6.0474372 magnetization
Broyden mixing:
rms(total) = 0.39286E-03 rms(broyden)= 0.39270E-03
rms(prec ) = 0.53084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
8.1192 4.9623 2.6251 2.6251 1.9263 1.2421 1.2421 1.1021 1.1021 1.1617
1.1617 0.9081 0.9971 0.9971 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.45073368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85060207
PAW double counting = 18641.98840479 -18497.25131914
entropy T*S EENTRO = 0.01256522
eigenvalues EBANDS = -2121.72615424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99601190 eV
energy without entropy = -379.00857712 energy(sigma->0) = -379.00020031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3836911E-03 (-0.1140290E-05)
number of electron 183.9999975 magnetization
augmentation part 6.0474024 magnetization
Broyden mixing:
rms(total) = 0.26762E-03 rms(broyden)= 0.26751E-03
rms(prec ) = 0.36121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0089
8.3359 5.1932 2.7018 2.5851 1.9651 1.4202 1.4202 1.0949 1.0949 1.2099
1.2099 0.9893 0.9893 1.0474 1.0474 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.47754675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85010773
PAW double counting = 18641.67921377 -18496.94221348
entropy T*S EENTRO = 0.01256780
eigenvalues EBANDS = -2121.69914774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99639559 eV
energy without entropy = -379.00896339 energy(sigma->0) = -379.00058486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1720677E-03 (-0.5529429E-06)
number of electron 183.9999975 magnetization
augmentation part 6.0473910 magnetization
Broyden mixing:
rms(total) = 0.16583E-03 rms(broyden)= 0.16576E-03
rms(prec ) = 0.23932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0379
8.4531 5.6310 3.0629 2.5414 2.0327 2.0327 1.2881 1.2881 1.0613 1.0613
0.9959 0.9959 1.1013 1.1013 1.0999 1.0999 0.8921 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.50540524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85019599
PAW double counting = 18641.57448029 -18496.83751936
entropy T*S EENTRO = 0.01256455
eigenvalues EBANDS = -2121.67150696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99656766 eV
energy without entropy = -379.00913221 energy(sigma->0) = -379.00075584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1444877E-03 (-0.4626518E-06)
number of electron 183.9999975 magnetization
augmentation part 6.0473769 magnetization
Broyden mixing:
rms(total) = 0.14040E-03 rms(broyden)= 0.14036E-03
rms(prec ) = 0.17454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0623
8.6263 5.8491 3.4340 2.4551 2.4551 1.9830 1.3606 1.3606 1.2891 1.2891
1.0990 1.0990 0.9764 0.9764 1.0753 1.0753 0.9095 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.52870194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85046054
PAW double counting = 18641.47538147 -18496.73846530
entropy T*S EENTRO = 0.01256485
eigenvalues EBANDS = -2121.64857485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99671215 eV
energy without entropy = -379.00927700 energy(sigma->0) = -379.00090043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5479467E-04 (-0.2685286E-06)
number of electron 183.9999975 magnetization
augmentation part 6.0473723 magnetization
Broyden mixing:
rms(total) = 0.75190E-04 rms(broyden)= 0.75142E-04
rms(prec ) = 0.98007E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0864
8.6181 6.3121 3.9596 2.6234 2.4981 1.7717 1.7717 1.3156 1.3156 1.3151
1.0880 1.0880 0.9812 0.9812 1.1223 1.1223 1.0037 1.0037 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.54035979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85046508
PAW double counting = 18641.47169733 -18496.73476181
entropy T*S EENTRO = 0.01256648
eigenvalues EBANDS = -2121.63699731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99676694 eV
energy without entropy = -379.00933342 energy(sigma->0) = -379.00095577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2897740E-04 (-0.1739827E-06)
number of electron 183.9999975 magnetization
augmentation part 6.0473907 magnetization
Broyden mixing:
rms(total) = 0.10109E-03 rms(broyden)= 0.10105E-03
rms(prec ) = 0.10989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0754
8.7327 6.4927 4.2388 2.6597 2.5413 1.7797 1.7797 1.2945 1.2945 1.3072
1.3072 1.1136 1.1136 0.9774 0.9774 1.0930 1.0930 0.9668 0.9668 0.9561
0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.53925748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85025095
PAW double counting = 18641.41475602 -18496.67776261
entropy T*S EENTRO = 0.01256644
eigenvalues EBANDS = -2121.63797231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99679592 eV
energy without entropy = -379.00936236 energy(sigma->0) = -379.00098473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7946863E-05 (-0.5777488E-07)
number of electron 183.9999975 magnetization
augmentation part 6.0473907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15238.33891748
-Hartree energ DENC = -21601.54413957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85032218
PAW double counting = 18641.45665344 -18496.71968475
entropy T*S EENTRO = 0.01256588
eigenvalues EBANDS = -2121.63314413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99680387 eV
energy without entropy = -379.00936975 energy(sigma->0) = -379.00099249
--------------------------------------------------------------------------------------------------------
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 -57.4224 2 -57.3170 3 -57.8836 4 -57.7652 5 -57.6174
6 -58.1219 7 -92.8664 8 -93.3876 9 -92.8409 10 -93.2150
11 -92.7490 12 -93.2679 13 -93.7459 14 -93.2638 15 -92.8596
16 -92.9751 17 -79.2194 18 -79.4097 19 -80.3387 20 -80.1413
21 -79.4996 22 -79.9847 23 -80.5190 24 -80.3261 25 -71.9003
26 -72.2702 27 -72.2688 28 -72.0998 29 -72.5673 30 -72.3230
31 -41.5782 32 -41.4645 33 -43.2772 34 -41.1207 35 -41.0910
36 -41.1898 37 -41.6899 38 -41.7181 39 -41.6498 40 -44.6401
41 -44.5915 42 -39.5713 43 -39.8083 44 -39.6149 45 -40.3332
46 -39.5150 47 -39.7958 48 -42.9591 49 -42.9810 50 -41.0213
51 -42.4218 52 -41.9416 53 -41.9043 54 -43.4198 55 -41.3186
56 -40.8870 57 -40.7910 58 -41.8566 59 -41.8661 60 -41.7684
61 -44.8569 62 -44.8182 63 -39.8690 64 -39.9521 65 -39.8822
66 -39.7795 67 -39.8577 68 -39.9337 69 -43.2536 70 -43.2255
71 -43.0638 72 -43.1110
E-fermi : -4.8070 XC(G=0): -1.0262 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0995 2.00000
2 -24.9082 2.00000
3 -24.5797 2.00000
4 -24.3515 2.00000
5 -24.2609 2.00000
6 -23.8716 2.00000
7 -23.5726 2.00000
8 -23.3335 2.00000
9 -20.7555 2.00000
10 -20.4937 2.00000
11 -20.4840 2.00000
12 -20.0395 2.00000
13 -19.6799 2.00000
14 -18.8100 2.00000
15 -17.5100 2.00000
16 -17.1299 2.00000
17 -16.9343 2.00000
18 -16.5957 2.00000
19 -16.1732 2.00000
20 -16.0482 2.00000
21 -13.7713 2.00000
22 -13.5067 2.00000
23 -13.4814 2.00000
24 -13.1329 2.00000
25 -12.9127 2.00000
26 -12.6991 2.00000
27 -12.5526 2.00000
28 -12.4157 2.00000
29 -12.2910 2.00000
30 -12.0819 2.00000
31 -11.7201 2.00000
32 -11.6699 2.00000
33 -11.4687 2.00000
34 -11.3726 2.00000
35 -11.3400 2.00000
36 -10.7888 2.00000
37 -10.6630 2.00000
38 -10.5712 2.00000
39 -10.1206 2.00000
40 -10.1107 2.00000
41 -9.9717 2.00000
42 -9.9454 2.00000
43 -9.9054 2.00000
44 -9.8275 2.00000
45 -9.6966 2.00000
46 -9.6605 2.00000
47 -9.5777 2.00000
48 -9.5145 2.00000
49 -9.4789 2.00000
50 -9.3028 2.00000
51 -9.2572 2.00000
52 -9.0876 2.00000
53 -9.0252 2.00000
54 -8.9913 2.00000
55 -8.9366 2.00000
56 -8.8487 2.00000
57 -8.7794 2.00000
58 -8.7392 2.00000
59 -8.5957 2.00000
60 -8.5338 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.170 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.524 17.982 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.307 0.001 -0.003 8.429 -0.003 0.005
0.003 0.004 0.001 -4.305 0.001 -0.003 8.424 -0.002
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.002 8.417
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0.004 0.005 0.005 -0.002 8.417 -0.010 0.003 -18.604
total augmentation occupancy for first ion, spin component: 1
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0.093 -0.071 1.590 -0.002 -0.007 0.138 -0.003 0.006
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------------------------ 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 4505.11823 4690.15944 6043.04871 585.11504 -538.22077 1101.58342
Hartree 6487.45887 6822.49677 8291.59693 554.01247 -466.99118 1096.55693
E(xc) -721.70385 -722.49152 -722.47191 -0.05435 -0.44308 -0.26768
Local -12974.42799-13507.88469-16310.30810 -1143.80859 984.68444 -2202.54158
n-local -60.45795 -58.19617 -56.05024 -2.01544 2.86039 -1.43808
augment 10.32714 10.21046 9.39638 -0.11262 1.25397 -0.09406
Kinetic 2735.99362 2735.78112 2714.43192 14.85750 17.17588 7.66204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9291735 -17.1618500 -17.5935620 7.9940037 0.3196599 1.4609927
in kB -0.8774900 -3.0551475 -3.1320007 1.4230902 0.0569058 0.2600855
external PRESSURE = -2.3548794 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.300E+02 -.462E+02 -.374E+02 0.533E-12 0.398E-12 0.327E-12 -.300E+02 0.462E+02 0.374E+02 0.982E-03 -.685E-03 0.349E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71011 10.50678 5.09907 -0.096119 0.001499 -0.022709
8.27421 7.89767 4.37522 -0.018205 -0.000807 0.002503
4.36946 9.08296 3.61998 -0.008911 -0.018966 -0.010455
19.41617 12.88211 7.09197 0.591182 0.542670 0.465104
16.84299 11.76723 7.71506 -1.763068 -1.828024 -1.623146
17.60357 15.54240 7.07987 0.135106 -0.098639 -0.026056
8.31609 9.76195 4.47088 0.084966 0.078056 0.114390
5.31757 10.67621 3.88601 -0.005610 -0.036749 0.045862
11.03064 10.75221 5.58986 -1.350976 -0.400388 0.013331
13.41844 9.32109 5.25665 0.554896 2.332594 1.325804
11.46436 8.37963 7.50733 -0.272511 -0.433763 -0.119175
18.27445 11.62667 6.55347 -1.686007 -0.556660 -1.122515
19.08457 14.58218 6.39813 0.117299 -0.011138 -0.042104
18.84332 8.45873 6.32736 0.173990 -0.235638 -0.552539
16.87438 6.44866 5.27140 -0.159084 -0.170192 -0.533731
16.72846 7.36159 8.20817 -0.369892 -0.292793 -0.736610
8.69944 10.39847 2.99486 -0.047157 0.011171 -0.072392
9.47281 10.21380 5.55565 -0.348643 0.025489 0.132284
6.05319 11.21493 2.48005 -0.103494 0.032293 -0.078787
4.25365 11.88431 4.30607 -0.151646 0.100243 0.025402
17.71323 11.75460 4.95213 0.651931 0.349793 0.611815
18.64631 10.03070 6.72362 0.650167 0.158365 0.094079
18.92191 14.32626 4.74960 0.100770 0.056513 0.110043
20.48299 15.45557 6.62010 -0.053647 0.160493 -0.187467
11.96583 9.40243 6.19346 -0.016749 -0.250627 -0.365618
10.61242 9.15255 8.79676 0.151565 -0.075696 -0.169268
13.34079 11.24343 4.83903 5.594337 -2.069826 0.721761
17.45387 7.43275 6.58044 0.216316 0.465333 0.821272
17.80076 7.73503 9.47155 0.616470 0.064986 0.469453
17.90538 5.18365 4.68067 -0.247462 0.302608 0.058007
6.36726 9.93446 5.97789 -0.015906 0.011576 0.002072
6.95979 11.52217 5.45872 -0.011298 -0.049862 -0.019620
7.94655 10.83010 2.53852 0.024713 -0.023033 0.014036
8.11586 7.43296 5.35829 -0.012746 -0.000296 0.050203
9.22359 7.51265 3.97481 0.018291 0.015721 -0.019409
7.47098 7.56240 3.70313 -0.021450 -0.040097 -0.033641
3.57363 9.21139 2.87080 -0.011382 -0.013041 -0.016072
3.90066 8.73446 4.55505 0.014619 0.019729 -0.022421
5.03455 8.27959 3.26905 -0.002847 0.001067 -0.008632
5.48510 11.65830 1.82728 0.064746 -0.036418 0.056402
3.40046 11.63207 4.69178 0.042204 -0.000224 -0.019487
11.50486 11.13709 4.24773 -0.903811 0.008042 -0.161282
11.05770 11.92212 6.53505 0.048638 -0.131561 0.017119
14.45095 8.67402 6.25151 -0.469814 0.575813 -0.821386
13.68955 8.73115 3.93345 -0.357116 -0.264810 -0.317854
10.52741 7.36759 6.90923 0.058579 0.001514 0.289363
12.69240 7.72272 8.06593 -0.113887 0.095623 -0.055250
9.67786 9.50058 8.60818 -0.161649 0.033006 -0.011981
11.09610 9.77921 9.43294 0.084865 0.035307 0.066969
14.62822 11.24787 4.80313 -4.017746 0.867862 0.587050
12.97354 11.69934 5.75833 1.754767 -0.365627 -1.159617
19.06553 12.85049 8.15280 0.882900 0.261079 -0.234997
20.45826 12.57690 6.95219 0.309480 0.366995 0.204293
18.11428 12.50151 4.43502 -0.328408 -0.377220 0.537679
16.75579 11.76442 8.83775 0.418434 0.177143 -1.049354
16.81487 10.56817 7.35100 -1.740734 2.516785 1.240612
16.03769 12.44241 7.18048 0.986757 -1.538737 1.149308
17.57442 16.55423 6.63764 0.074249 -0.089978 0.005297
17.65804 15.66437 8.17375 0.033766 -0.023578 -0.015024
16.63323 15.07185 6.85338 0.131393 -0.088030 -0.023655
19.12489 15.07383 4.16707 -0.007806 0.061788 -0.059656
20.46966 16.11277 7.32704 0.061896 0.214324 0.123495
19.16187 8.37010 4.85296 -0.012668 -0.080086 0.248497
20.01508 8.05520 7.14572 0.051020 -0.222447 0.029328
15.61624 5.81051 5.75800 0.030156 0.003578 0.026170
16.62041 7.31431 4.07495 0.022395 -0.079929 0.099672
15.63120 8.35753 8.36902 0.001631 -0.003259 -0.099179
16.19748 5.96733 8.36388 0.089438 0.121334 0.017836
17.96194 8.70889 9.72077 -0.014273 -0.067782 0.046078
18.61153 7.16034 9.70425 -0.126504 0.098548 -0.054005
18.64624 5.41910 4.02893 0.106011 0.022266 -0.091244
18.19328 4.43300 5.29532 0.079284 -0.215284 0.133749
-----------------------------------------------------------------------------------
total drift: -0.005773 0.000875 -0.002920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -378.9968038677 eV
energy without entropy= -379.0093697492 energy(sigma->0) = -379.00099249
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.181
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.677 1.518 0.014 2.209
5 0.663 1.425 0.013 2.101
6 0.670 1.495 0.017 2.182
7 0.668 0.966 0.338 1.971
8 0.673 0.963 0.320 1.956
9 0.685 0.971 0.275 1.932
10 0.684 0.913 0.190 1.787
11 0.678 0.981 0.236 1.895
12 0.668 0.972 0.351 1.991
13 0.670 0.951 0.315 1.936
14 0.672 0.963 0.277 1.911
15 0.679 0.981 0.238 1.898
16 0.680 0.981 0.236 1.898
17 1.244 2.950 0.010 4.204
18 1.237 2.974 0.005 4.216
19 1.242 2.951 0.010 4.203
20 1.245 2.946 0.010 4.201
21 1.245 2.921 0.010 4.176
22 1.234 2.989 0.004 4.227
23 1.243 2.950 0.010 4.203
24 1.246 2.946 0.011 4.203
25 0.976 2.205 0.007 3.188
26 0.965 2.233 0.014 3.212
27 1.032 1.962 0.012 3.006
28 0.975 2.188 0.006 3.169
29 0.962 2.245 0.014 3.221
30 0.965 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
44 0.142 0.001 0.000 0.143
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.166
50 0.118 0.001 0.000 0.119
51 0.148 0.003 0.000 0.151
52 0.156 0.002 0.000 0.158
53 0.160 0.002 0.000 0.162
54 0.146 0.005 0.000 0.151
55 0.154 0.002 0.000 0.156
56 0.138 0.002 0.000 0.139
57 0.146 0.002 0.000 0.148
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.07 55.38 3.01 91.46
total amount of memory used by VASP MPI-rank0 563042. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8010. 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): 647.130
User time (sec): 579.162
System time (sec): 67.968
Elapsed time (sec): 648.669
Maximum memory used (kb): 1292964.
Average memory used (kb): N/A
Minor page faults: 360418
Major page faults: 0
Voluntary context switches: 12413