iterations/neb0_image01_iter41_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 06:43:35
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 0.204 0.534 0.295- 31 1.09 32 1.13 8 1.81 7 1.87
2 0.252 0.393 0.262- 36 1.08 34 1.09 35 1.10 7 1.84
3 0.121 0.460 0.208- 39 1.11 38 1.12 37 1.13 8 1.85
4 0.658 0.649 0.506- 52 1.11 53 1.14 13 1.82 12 1.91
5 0.558 0.576 0.525- 56 1.09 57 1.12 55 1.18 12 1.99
6 0.607 0.782 0.502- 58 1.12 60 1.13 59 1.15 13 1.94
7 0.254 0.485 0.259- 17 1.71 18 1.75 2 1.84 1 1.87
8 0.158 0.533 0.218- 19 1.66 20 1.68 1 1.81 3 1.85
9 0.351 0.543 0.337- 42 1.32 43 1.34 18 1.72 25 1.78
10 0.442 0.472 0.347- 44 1.40 45 1.42 27 1.69 25 1.73
11 0.367 0.424 0.462- 46 1.47 47 1.50 26 1.80 25 1.80
12 0.619 0.577 0.473- 21 1.72 22 1.77 4 1.91 5 1.99
13 0.656 0.731 0.453- 24 1.71 4 1.82 6 1.94 23 1.98
14 0.653 0.426 0.471- 63 1.55 64 1.58 22 1.74 28 1.78
15 0.582 0.328 0.390- 65 1.44 66 1.50 30 1.72 28 1.78
16 0.577 0.355 0.577- 67 1.60 68 1.61 28 1.74 29 1.81
17 0.260 0.496 0.147- 33 1.24 7 1.71
18 0.306 0.495 0.309- 9 1.72 7 1.75
19 0.179 0.552 0.119- 40 1.08 8 1.66
20 0.129 0.588 0.281- 41 1.14 8 1.68
21 0.622 0.579 0.358- 54 0.98 12 1.72
22 0.654 0.510 0.505- 14 1.74 12 1.77
23 0.685 0.704 0.339- 61 1.21 13 1.98
24 0.693 0.794 0.467- 62 1.04 13 1.71
25 0.389 0.488 0.391- 10 1.73 9 1.78 11 1.80
26 0.327 0.450 0.546- 48 0.98 49 1.13 11 1.80
27 0.467 0.547 0.365- 51 0.93 50 1.15 10 1.69
28 0.604 0.377 0.478- 16 1.74 15 1.78 14 1.78
29 0.608 0.379 0.676- 70 1.03 69 1.16 16 1.81
30 0.611 0.265 0.340- 71 0.97 72 1.17 15 1.72
31 0.191 0.505 0.351- 1 1.09
32 0.217 0.586 0.310- 1 1.13
33 0.245 0.549 0.118- 17 1.24
34 0.246 0.361 0.320- 2 1.09
35 0.282 0.365 0.241- 2 1.10
36 0.224 0.382 0.219- 2 1.08
37 0.096 0.475 0.156- 3 1.13
38 0.103 0.450 0.272- 3 1.12
39 0.140 0.414 0.186- 3 1.11
40 0.157 0.591 0.092- 19 1.08
41 0.093 0.572 0.288- 20 1.14
42 0.368 0.568 0.263- 9 1.32
43 0.345 0.593 0.395- 9 1.34
44 0.457 0.412 0.382- 10 1.40
45 0.438 0.457 0.255- 10 1.42
46 0.337 0.378 0.414- 11 1.47
47 0.406 0.385 0.495- 11 1.50
48 0.298 0.467 0.528- 26 0.98
49 0.338 0.496 0.584- 26 1.13
50 0.488 0.569 0.308- 27 1.15
51 0.478 0.580 0.402- 27 0.93
52 0.660 0.647 0.580- 4 1.11
53 0.694 0.642 0.486- 4 1.14
54 0.628 0.620 0.325- 21 0.98
55 0.547 0.577 0.600- 5 1.18
56 0.537 0.537 0.496- 5 1.09
57 0.538 0.620 0.502- 5 1.12
58 0.604 0.834 0.474- 6 1.12
59 0.611 0.786 0.578- 6 1.15
60 0.572 0.761 0.499- 6 1.13
61 0.669 0.753 0.303- 23 1.21
62 0.700 0.811 0.531- 24 1.04
63 0.661 0.419 0.370- 14 1.55
64 0.693 0.397 0.528- 14 1.58
65 0.538 0.304 0.417- 15 1.44
66 0.574 0.367 0.305- 15 1.50
67 0.531 0.392 0.595- 16 1.60
68 0.570 0.276 0.586- 16 1.61
69 0.615 0.436 0.668- 29 1.16
70 0.640 0.361 0.689- 29 1.03
71 0.630 0.270 0.287- 30 0.97
72 0.615 0.211 0.368- 30 1.17
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)
0.203866610 0.534281540 0.295404640
0.251941930 0.392710640 0.262198650
0.121223460 0.459500890 0.207670610
0.657660760 0.648802570 0.505982360
0.558239380 0.575594470 0.524804120
0.606635840 0.781739780 0.501555610
0.253716050 0.484810030 0.259032310
0.157764280 0.533376720 0.217978140
0.351480080 0.543230060 0.337174540
0.441660500 0.471898450 0.347090740
0.366680970 0.423645180 0.462182400
0.619191730 0.577254280 0.472532940
0.655771590 0.730626590 0.452601130
0.653266730 0.426253080 0.471370870
0.581578180 0.328098220 0.389833870
0.577323670 0.355485670 0.577033950
0.260334930 0.495793450 0.146744280
0.306177840 0.494840960 0.309004250
0.178717900 0.551967220 0.118748190
0.129198300 0.588090460 0.281215660
0.621580580 0.579310520 0.358260920
0.653824350 0.509542080 0.504514600
0.684732510 0.704343530 0.339438340
0.693298370 0.794085080 0.467194520
0.389180320 0.487840340 0.390760150
0.327277180 0.450064530 0.545737300
0.466626660 0.546699430 0.364525440
0.603852090 0.376879600 0.478245030
0.608401230 0.378950020 0.675967820
0.611415220 0.264947230 0.339773470
0.190501640 0.505209570 0.351130760
0.217096310 0.585894900 0.310052510
0.244873230 0.549169770 0.117994320
0.245802190 0.360832650 0.319613460
0.282137170 0.365417240 0.241046530
0.224382600 0.381646680 0.218669990
0.096064330 0.475322500 0.156167840
0.103375150 0.450177780 0.272072600
0.139520220 0.414043340 0.186238720
0.157330690 0.590824600 0.092368540
0.093138210 0.571650400 0.288218960
0.368279990 0.568434590 0.262908790
0.344544560 0.593250050 0.394530110
0.457448280 0.411757690 0.382223940
0.438096290 0.456589930 0.254679670
0.336817570 0.378036110 0.414300930
0.406068550 0.384743350 0.495296800
0.298005670 0.467470860 0.528042780
0.337974540 0.496127480 0.584247170
0.487926730 0.569206790 0.308271740
0.477829110 0.579912310 0.402091680
0.660308940 0.646711920 0.579732280
0.693884870 0.642422330 0.485850730
0.628227910 0.620012620 0.325001860
0.546635670 0.577223650 0.600115730
0.536744510 0.537116000 0.496054710
0.538417110 0.619966350 0.501843500
0.603786430 0.833622940 0.473584920
0.611277540 0.786253010 0.577501750
0.571839880 0.760620770 0.498856930
0.669479160 0.753443560 0.303244350
0.699948730 0.811306100 0.530999100
0.661029690 0.419491500 0.369788150
0.692983350 0.396926170 0.528207860
0.538432420 0.303590940 0.416735300
0.573785210 0.366711200 0.305280350
0.530953400 0.392479040 0.594534420
0.570206010 0.275859860 0.585589940
0.614729540 0.435714860 0.667957500
0.639957510 0.361126730 0.689238860
0.629718350 0.269657720 0.287054010
0.615499500 0.210667920 0.367891910
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)
0.20386661 0.53428154 0.29540464
0.25194193 0.39271064 0.26219865
0.12122346 0.45950089 0.20767061
0.65766076 0.64880257 0.50598236
0.55823938 0.57559447 0.52480412
0.60663584 0.78173978 0.50155561
0.25371605 0.48481003 0.25903231
0.15776428 0.53337672 0.21797814
0.35148008 0.54323006 0.33717454
0.44166050 0.47189845 0.34709074
0.36668097 0.42364518 0.46218240
0.61919173 0.57725428 0.47253294
0.65577159 0.73062659 0.45260113
0.65326673 0.42625308 0.47137087
0.58157818 0.32809822 0.38983387
0.57732367 0.35548567 0.57703395
0.26033493 0.49579345 0.14674428
0.30617784 0.49484096 0.30900425
0.17871790 0.55196722 0.11874819
0.12919830 0.58809046 0.28121566
0.62158058 0.57931052 0.35826092
0.65382435 0.50954208 0.50451460
0.68473251 0.70434353 0.33943834
0.69329837 0.79408508 0.46719452
0.38918032 0.48784034 0.39076015
0.32727718 0.45006453 0.54573730
0.46662666 0.54669943 0.36452544
0.60385209 0.37687960 0.47824503
0.60840123 0.37895002 0.67596782
0.61141522 0.26494723 0.33977347
0.19050164 0.50520957 0.35113076
0.21709631 0.58589490 0.31005251
0.24487323 0.54916977 0.11799432
0.24580219 0.36083265 0.31961346
0.28213717 0.36541724 0.24104653
0.22438260 0.38164668 0.21866999
0.09606433 0.47532250 0.15616784
0.10337515 0.45017778 0.27207260
0.13952022 0.41404334 0.18623872
0.15733069 0.59082460 0.09236854
0.09313821 0.57165040 0.28821896
0.36827999 0.56843459 0.26290879
0.34454456 0.59325005 0.39453011
0.45744828 0.41175769 0.38222394
0.43809629 0.45658993 0.25467967
0.33681757 0.37803611 0.41430093
0.40606855 0.38474335 0.49529680
0.29800567 0.46747086 0.52804278
0.33797454 0.49612748 0.58424717
0.48792673 0.56920679 0.30827174
0.47782911 0.57991231 0.40209168
0.66030894 0.64671192 0.57973228
0.69388487 0.64242233 0.48585073
0.62822791 0.62001262 0.32500186
0.54663567 0.57722365 0.60011573
0.53674451 0.53711600 0.49605471
0.53841711 0.61996635 0.50184350
0.60378643 0.83362294 0.47358492
0.61127754 0.78625301 0.57750175
0.57183988 0.76062077 0.49885693
0.66947916 0.75344356 0.30324435
0.69994873 0.81130610 0.53099910
0.66102969 0.41949150 0.36978815
0.69298335 0.39692617 0.52820786
0.53843242 0.30359094 0.41673530
0.57378521 0.36671120 0.30528035
0.53095340 0.39247904 0.59453442
0.57020601 0.27585986 0.58558994
0.61472954 0.43571486 0.66795750
0.63995751 0.36112673 0.68923886
0.62971835 0.26965772 0.28705401
0.61549950 0.21066792 0.36789191
position of ions in cartesian coordinates (Angst):
6.11599830 10.68563080 4.43106960
7.55825790 7.85421280 3.93297975
3.63670380 9.19001780 3.11505915
19.72982280 12.97605140 7.58973540
16.74718140 11.51188940 7.87206180
18.19907520 15.63479560 7.52333415
7.61148150 9.69620060 3.88548465
4.73292840 10.66753440 3.26967210
10.54440240 10.86460120 5.05761810
13.24981500 9.43796900 5.20636110
11.00042910 8.47290360 6.93273600
18.57575190 11.54508560 7.08799410
19.67314770 14.61253180 6.78901695
19.59800190 8.52506160 7.07056305
17.44734540 6.56196440 5.84750805
17.31971010 7.10971340 8.65550925
7.81004790 9.91586900 2.20116420
9.18533520 9.89681920 4.63506375
5.36153700 11.03934440 1.78122285
3.87594900 11.76180920 4.21823490
18.64741740 11.58621040 5.37391380
19.61473050 10.19084160 7.56771900
20.54197530 14.08687060 5.09157510
20.79895110 15.88170160 7.00791780
11.67540960 9.75680680 5.86140225
9.81831540 9.00129060 8.18605950
13.99879980 10.93398860 5.46788160
18.11556270 7.53759200 7.17367545
18.25203690 7.57900040 10.13951730
18.34245660 5.29894460 5.09660205
5.71504920 10.10419140 5.26696140
6.51288930 11.71789800 4.65078765
7.34619690 10.98339540 1.76991480
7.37406570 7.21665300 4.79420190
8.46411510 7.30834480 3.61569795
6.73147800 7.63293360 3.28004985
2.88192990 9.50645000 2.34251760
3.10125450 9.00355560 4.08108900
4.18560660 8.28086680 2.79358080
4.71992070 11.81649200 1.38552810
2.79414630 11.43300800 4.32328440
11.04839970 11.36869180 3.94363185
10.33633680 11.86500100 5.91795165
13.72344840 8.23515380 5.73335910
13.14288870 9.13179860 3.82019505
10.10452710 7.56072220 6.21451395
12.18205650 7.69486700 7.42945200
8.94017010 9.34941720 7.92064170
10.13923620 9.92254960 8.76370755
14.63780190 11.38413580 4.62407610
14.33487330 11.59824620 6.03137520
19.80926820 12.93423840 8.69598420
20.81654610 12.84844660 7.28776095
18.84683730 12.40025240 4.87502790
16.39907010 11.54447300 9.00173595
16.10233530 10.74232000 7.44082065
16.15251330 12.39932700 7.52765250
18.11359290 16.67245880 7.10377380
18.33832620 15.72506020 8.66252625
17.15519640 15.21241540 7.48285395
20.08437480 15.06887120 4.54866525
20.99846190 16.22612200 7.96498650
19.83089070 8.38983000 5.54682225
20.78950050 7.93852340 7.92311790
16.15297260 6.07181880 6.25102950
17.21355630 7.33422400 4.57920525
15.92860200 7.84958080 8.91801630
17.10618030 5.51719720 8.78384910
18.44188620 8.71429720 10.01936250
19.19872530 7.22253460 10.33858290
18.89155050 5.39315440 4.30581015
18.46498500 4.21335840 5.51837865
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2384
Maximum index for augmentation-charges 1426 (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) : 0.1400712E+04 (-0.4381774E+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 = 13246.75984515
-Hartree energ DENC = -18844.76591424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.56258316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02233675
eigenvalues EBANDS = -1066.67180502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1400.71232449 eV
energy without entropy = 1400.73466124 energy(sigma->0) = 1400.71977007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1181146E+04 (-0.1107866E+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 = 13246.75984515
-Hartree energ DENC = -18844.76591424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.56258316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05651524
eigenvalues EBANDS = -2247.89700661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 219.56597489 eV
energy without entropy = 219.50945965 energy(sigma->0) = 219.54713648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5658168E+03 (-0.5608712E+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 = 13246.75984515
-Hartree energ DENC = -18844.76591424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.56258316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01162742
eigenvalues EBANDS = -2813.66891303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.25081935 eV
energy without entropy = -346.26244677 energy(sigma->0) = -346.25469515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7328076E+02 (-0.7276320E+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 = 13246.75984515
-Hartree energ DENC = -18844.76591424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.56258316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01188098
eigenvalues EBANDS = -2886.94992227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.53157504 eV
energy without entropy = -419.54345601 energy(sigma->0) = -419.53553536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1881397E+01 (-0.1876681E+01)
number of electron 184.0000072 magnetization
augmentation part 7.9328853 magnetization
Broyden mixing:
rms(total) = 0.40813E+01 rms(broyden)= 0.40788E+01
rms(prec ) = 0.42466E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -18844.76591424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.56258316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01191468
eigenvalues EBANDS = -2888.83135276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.41297183 eV
energy without entropy = -421.42488650 energy(sigma->0) = -421.41694339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4395167E+02 (-0.1436862E+02)
number of electron 184.0000065 magnetization
augmentation part 5.8767868 magnetization
Broyden mixing:
rms(total) = 0.20235E+01 rms(broyden)= 0.20225E+01
rms(prec ) = 0.20609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19257.56034044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.85907569
PAW double counting = 9655.59425003 -9509.52776711
entropy T*S EENTRO = 0.04266048
eigenvalues EBANDS = -2451.87073071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.46130132 eV
energy without entropy = -377.50396179 energy(sigma->0) = -377.47552148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3188608E+01 (-0.1177237E+01)
number of electron 184.0000062 magnetization
augmentation part 5.7310907 magnetization
Broyden mixing:
rms(total) = 0.10478E+01 rms(broyden)= 0.10475E+01
rms(prec ) = 0.10743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
1.2438 1.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19364.57775849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.03028107
PAW double counting = 13644.32890733 -13498.42672494
entropy T*S EENTRO = 0.03710017
eigenvalues EBANDS = -2347.66604947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.27269358 eV
energy without entropy = -374.30979375 energy(sigma->0) = -374.28506030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1511264E+01 (-0.2892277E+00)
number of electron 184.0000066 magnetization
augmentation part 5.7895186 magnetization
Broyden mixing:
rms(total) = 0.43353E+00 rms(broyden)= 0.43345E+00
rms(prec ) = 0.45271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
2.1746 1.0370 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19438.17440652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.27073259
PAW double counting = 15692.45317417 -15546.72659030
entropy T*S EENTRO = 0.02773412
eigenvalues EBANDS = -2276.61362480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.76142998 eV
energy without entropy = -372.78916411 energy(sigma->0) = -372.77067469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5378787E+00 (-0.7375131E-01)
number of electron 184.0000064 magnetization
augmentation part 5.7646058 magnetization
Broyden mixing:
rms(total) = 0.11596E+00 rms(broyden)= 0.11583E+00
rms(prec ) = 0.13438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.2578 1.1577 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19512.52922677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.02907171
PAW double counting = 17077.55123270 -16932.00425180
entropy T*S EENTRO = 0.03783881
eigenvalues EBANDS = -2205.30976666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.22355126 eV
energy without entropy = -372.26139007 energy(sigma->0) = -372.23616419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6731020E-01 (-0.2025465E-01)
number of electron 184.0000064 magnetization
augmentation part 5.7531919 magnetization
Broyden mixing:
rms(total) = 0.86648E-01 rms(broyden)= 0.86562E-01
rms(prec ) = 0.10165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.2486 1.2462 0.8641 0.9241 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19534.94303451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.73137541
PAW double counting = 17201.93652133 -17056.35076870
entropy T*S EENTRO = 0.04039814
eigenvalues EBANDS = -2183.57228349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.15624106 eV
energy without entropy = -372.19663920 energy(sigma->0) = -372.16970711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1774561E-01 (-0.3276132E-02)
number of electron 184.0000064 magnetization
augmentation part 5.7504602 magnetization
Broyden mixing:
rms(total) = 0.66007E-01 rms(broyden)= 0.65894E-01
rms(prec ) = 0.81184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
2.0739 1.8647 1.0467 1.0467 0.6899 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19544.50063991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.91417787
PAW double counting = 17202.57637580 -17056.95060639
entropy T*S EENTRO = 0.03942778
eigenvalues EBANDS = -2174.21878134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.13849545 eV
energy without entropy = -372.17792323 energy(sigma->0) = -372.15163804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2132808E-01 (-0.1415321E-02)
number of electron 184.0000065 magnetization
augmentation part 5.7514775 magnetization
Broyden mixing:
rms(total) = 0.36129E-01 rms(broyden)= 0.36057E-01
rms(prec ) = 0.50626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.4081 2.4081 1.0399 1.0399 0.8894 0.8894 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19559.58552386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.17110907
PAW double counting = 17184.12964475 -17038.44770157
entropy T*S EENTRO = 0.03920000
eigenvalues EBANDS = -2159.42544650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.11716736 eV
energy without entropy = -372.15636737 energy(sigma->0) = -372.13023403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8631057E-02 (-0.1790364E-02)
number of electron 184.0000064 magnetization
augmentation part 5.7507455 magnetization
Broyden mixing:
rms(total) = 0.35433E-01 rms(broyden)= 0.35359E-01
rms(prec ) = 0.44776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.5439 2.5439 1.0641 1.0641 0.9439 0.6712 0.6712 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19577.48981254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.48578082
PAW double counting = 17170.49114727 -17024.76322753
entropy T*S EENTRO = 0.04185171
eigenvalues EBANDS = -2141.87582678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.10853630 eV
energy without entropy = -372.15038802 energy(sigma->0) = -372.12248688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1019897E-02 (-0.1089987E-02)
number of electron 184.0000064 magnetization
augmentation part 5.7471459 magnetization
Broyden mixing:
rms(total) = 0.27920E-01 rms(broyden)= 0.27780E-01
rms(prec ) = 0.36190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
2.6501 2.6501 1.1162 1.1162 0.9182 0.9182 0.7923 0.5781 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19584.87292789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.59980691
PAW double counting = 17162.75140930 -17017.01100137
entropy T*S EENTRO = 0.03903072
eigenvalues EBANDS = -2134.61742462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.10955620 eV
energy without entropy = -372.14858692 energy(sigma->0) = -372.12256644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7516630E-02 (-0.3665089E-03)
number of electron 184.0000064 magnetization
augmentation part 5.7460027 magnetization
Broyden mixing:
rms(total) = 0.15421E-01 rms(broyden)= 0.15348E-01
rms(prec ) = 0.22128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
3.2478 2.5388 1.3692 1.3692 1.0390 1.0390 0.9186 0.6241 0.6241 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19593.30173794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.69447031
PAW double counting = 17148.89013502 -17003.14041611
entropy T*S EENTRO = 0.04035485
eigenvalues EBANDS = -2126.30142971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.11707283 eV
energy without entropy = -372.15742768 energy(sigma->0) = -372.13052445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498369E-01 (-0.5169173E-03)
number of electron 184.0000064 magnetization
augmentation part 5.7451855 magnetization
Broyden mixing:
rms(total) = 0.16111E-01 rms(broyden)= 0.16073E-01
rms(prec ) = 0.19666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
4.1226 2.5624 2.2150 0.9550 0.9550 1.1149 0.9557 0.9557 0.6524 0.6524
0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19604.13767410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.78395713
PAW double counting = 17130.12868938 -16984.36481474
entropy T*S EENTRO = 0.03952029
eigenvalues EBANDS = -2115.58328524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.13205652 eV
energy without entropy = -372.17157681 energy(sigma->0) = -372.14522995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1031192E-01 (-0.3619167E-03)
number of electron 184.0000064 magnetization
augmentation part 5.7443685 magnetization
Broyden mixing:
rms(total) = 0.77300E-02 rms(broyden)= 0.76473E-02
rms(prec ) = 0.97855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
4.9449 2.4752 2.2992 1.0223 1.0223 1.1179 1.0153 1.0153 0.6712 0.6712
0.6343 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19611.17538505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.83590985
PAW double counting = 17123.24095655 -16977.47562236
entropy T*S EENTRO = 0.04065819
eigenvalues EBANDS = -2108.61043638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.14236844 eV
energy without entropy = -372.18302663 energy(sigma->0) = -372.15592117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5188215E-02 (-0.1087449E-03)
number of electron 184.0000064 magnetization
augmentation part 5.7447662 magnetization
Broyden mixing:
rms(total) = 0.67512E-02 rms(broyden)= 0.67488E-02
rms(prec ) = 0.81608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
5.0916 2.4458 2.4458 1.0794 1.0794 1.0722 1.0722 0.9868 0.8054 0.8054
0.6318 0.6318 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19613.65549686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.84533066
PAW double counting = 17121.80537694 -16976.03707091
entropy T*S EENTRO = 0.04056352
eigenvalues EBANDS = -2106.14781076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.14755665 eV
energy without entropy = -372.18812017 energy(sigma->0) = -372.16107783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5866727E-02 (-0.2807580E-04)
number of electron 184.0000064 magnetization
augmentation part 5.7447969 magnetization
Broyden mixing:
rms(total) = 0.46070E-02 rms(broyden)= 0.46058E-02
rms(prec ) = 0.57917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
6.0728 2.6296 2.4972 1.6938 1.3405 1.1304 0.9891 0.9891 0.8389 0.8389
0.8449 0.6573 0.6573 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19614.84170575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.84309362
PAW double counting = 17127.65190083 -16981.88433721
entropy T*S EENTRO = 0.04051451
eigenvalues EBANDS = -2104.96444012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.15342338 eV
energy without entropy = -372.19393789 energy(sigma->0) = -372.16692822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8154056E-02 (-0.5850803E-04)
number of electron 184.0000064 magnetization
augmentation part 5.7447938 magnetization
Broyden mixing:
rms(total) = 0.39076E-02 rms(broyden)= 0.38861E-02
rms(prec ) = 0.44781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
6.5349 2.9801 2.3259 2.3259 0.8976 0.8976 1.0744 1.0744 1.1237 1.1237
0.9432 0.7463 0.6638 0.6638 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19616.56987817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.83338484
PAW double counting = 17133.08416997 -16987.31586397
entropy T*S EENTRO = 0.04018777
eigenvalues EBANDS = -2103.23512863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16157744 eV
energy without entropy = -372.20176520 energy(sigma->0) = -372.17497336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3190724E-02 (-0.1884579E-04)
number of electron 184.0000064 magnetization
augmentation part 5.7445178 magnetization
Broyden mixing:
rms(total) = 0.19039E-02 rms(broyden)= 0.19028E-02
rms(prec ) = 0.22947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
6.9401 3.2874 2.2714 2.2714 1.2014 1.2014 1.0849 1.0849 0.9641 0.9641
0.8807 0.7937 0.7937 0.6614 0.6614 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.10099832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82988116
PAW double counting = 17133.54605373 -16987.77805546
entropy T*S EENTRO = 0.04030556
eigenvalues EBANDS = -2102.70350558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16476816 eV
energy without entropy = -372.20507372 energy(sigma->0) = -372.17820335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1626114E-02 (-0.8679212E-05)
number of electron 184.0000064 magnetization
augmentation part 5.7444076 magnetization
Broyden mixing:
rms(total) = 0.12164E-02 rms(broyden)= 0.12129E-02
rms(prec ) = 0.15086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
7.1603 3.5955 2.2772 2.2772 1.3930 1.3930 0.9450 0.9450 1.0716 1.0716
0.9882 0.8707 0.8707 0.7490 0.6625 0.6625 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.32125612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82666582
PAW double counting = 17133.09031430 -16987.32247254
entropy T*S EENTRO = 0.04037820
eigenvalues EBANDS = -2102.48157468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16639427 eV
energy without entropy = -372.20677248 energy(sigma->0) = -372.17985367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1157118E-02 (-0.3499968E-05)
number of electron 184.0000064 magnetization
augmentation part 5.7445004 magnetization
Broyden mixing:
rms(total) = 0.68303E-03 rms(broyden)= 0.68277E-03
rms(prec ) = 0.93922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
7.6957 4.0036 2.3980 2.3980 1.6629 1.4203 1.0014 1.0014 1.0333 1.0333
1.0680 0.9288 0.9288 0.7984 0.7984 0.6636 0.6636 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.44542704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82421141
PAW double counting = 17133.05243949 -16987.28451072
entropy T*S EENTRO = 0.04036496
eigenvalues EBANDS = -2102.35618023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16755139 eV
energy without entropy = -372.20791635 energy(sigma->0) = -372.18100638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1139283E-02 (-0.5315959E-05)
number of electron 184.0000064 magnetization
augmentation part 5.7444938 magnetization
Broyden mixing:
rms(total) = 0.48314E-03 rms(broyden)= 0.48288E-03
rms(prec ) = 0.62028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7037
7.9381 4.6938 2.5030 2.5030 1.8138 1.3168 1.3168 0.9610 0.9610 1.1847
1.0432 1.0432 0.8870 0.8870 0.8150 0.8150 0.6630 0.6630 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.59128909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82297427
PAW double counting = 17132.46975412 -16986.70172333
entropy T*S EENTRO = 0.04036268
eigenvalues EBANDS = -2102.21032008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16869068 eV
energy without entropy = -372.20905335 energy(sigma->0) = -372.18214490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4221659E-03 (-0.1359647E-05)
number of electron 184.0000064 magnetization
augmentation part 5.7444440 magnetization
Broyden mixing:
rms(total) = 0.29119E-03 rms(broyden)= 0.29071E-03
rms(prec ) = 0.38710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
8.1899 4.8534 2.5989 2.5989 1.6248 1.6248 1.3524 1.3524 1.0845 1.0845
0.9626 0.9626 0.9686 0.9686 0.8461 0.8461 0.7606 0.6624 0.6624 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.64165031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82278543
PAW double counting = 17132.93916381 -16987.17123084
entropy T*S EENTRO = 0.04037734
eigenvalues EBANDS = -2102.16010901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16911284 eV
energy without entropy = -372.20949018 energy(sigma->0) = -372.18257195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2144064E-03 (-0.8300274E-06)
number of electron 184.0000064 magnetization
augmentation part 5.7444335 magnetization
Broyden mixing:
rms(total) = 0.37270E-03 rms(broyden)= 0.37225E-03
rms(prec ) = 0.43027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
8.2124 5.3108 2.6824 2.6824 1.6670 1.6670 1.4630 1.4630 0.9822 0.9822
1.0444 1.0444 1.1115 0.9910 0.9008 0.9008 0.7951 0.7951 0.6632 0.6632
0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.67522643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82265226
PAW double counting = 17132.63997634 -16986.87195700
entropy T*S EENTRO = 0.04039327
eigenvalues EBANDS = -2102.12671644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16932725 eV
energy without entropy = -372.20972052 energy(sigma->0) = -372.18279167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1057802E-03 (-0.2907299E-06)
number of electron 184.0000064 magnetization
augmentation part 5.7444400 magnetization
Broyden mixing:
rms(total) = 0.18364E-03 rms(broyden)= 0.18343E-03
rms(prec ) = 0.22639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
8.4203 5.6125 3.0854 2.6496 2.0252 1.3813 1.3813 1.3640 0.9796 0.9796
1.2234 1.2234 1.1763 1.1763 0.9072 0.9072 0.8823 0.8823 0.6627 0.6627
0.7680 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.68303298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82242102
PAW double counting = 17132.36957158 -16986.60152507
entropy T*S EENTRO = 0.04038486
eigenvalues EBANDS = -2102.11880317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16943303 eV
energy without entropy = -372.20981789 energy(sigma->0) = -372.18289465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8456478E-04 (-0.2993588E-06)
number of electron 184.0000064 magnetization
augmentation part 5.7444511 magnetization
Broyden mixing:
rms(total) = 0.12305E-03 rms(broyden)= 0.12284E-03
rms(prec ) = 0.14689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
8.5213 6.0668 3.4988 2.5196 2.3267 1.3422 1.3422 1.5659 1.5659 0.9886
0.9886 1.2005 1.0312 1.0312 0.3623 1.0322 0.6628 0.6628 0.8932 0.8932
0.8735 0.8735 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.70463590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82249486
PAW double counting = 17132.30076494 -16986.53269004
entropy T*S EENTRO = 0.04038108
eigenvalues EBANDS = -2102.09738329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16951759 eV
energy without entropy = -372.20989868 energy(sigma->0) = -372.18297795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3136317E-04 (-0.1242683E-06)
number of electron 184.0000064 magnetization
augmentation part 5.7444417 magnetization
Broyden mixing:
rms(total) = 0.98217E-04 rms(broyden)= 0.97967E-04
rms(prec ) = 0.11455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7996
8.6503 6.2502 3.8115 2.4730 2.4730 1.3427 1.3427 1.5752 1.5752 1.5241
0.9805 0.9805 0.3623 1.0591 1.0591 1.0829 1.0829 0.8733 0.8733 0.6629
0.6629 0.8354 0.8354 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.71304194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82258653
PAW double counting = 17132.43603057 -16986.66798869
entropy T*S EENTRO = 0.04037584
eigenvalues EBANDS = -2102.08906202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16954896 eV
energy without entropy = -372.20992480 energy(sigma->0) = -372.18300757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2107698E-04 (-0.7837370E-07)
number of electron 184.0000064 magnetization
augmentation part 5.7444462 magnetization
Broyden mixing:
rms(total) = 0.84552E-04 rms(broyden)= 0.84515E-04
rms(prec ) = 0.94377E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8198
8.7326 6.5003 4.1279 2.5685 2.5685 2.0429 1.5786 1.5786 1.2772 1.2772
1.3136 0.9836 0.9836 1.0205 1.0205 0.3623 1.0168 1.0168 0.8899 0.8899
0.6628 0.6628 0.8271 0.8271 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.71886953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82250973
PAW double counting = 17132.40676648 -16986.63872019
entropy T*S EENTRO = 0.04037614
eigenvalues EBANDS = -2102.08318341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16957003 eV
energy without entropy = -372.20994617 energy(sigma->0) = -372.18302875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1096864E-04 (-0.4107352E-07)
number of electron 184.0000064 magnetization
augmentation part 5.7444458 magnetization
Broyden mixing:
rms(total) = 0.39638E-04 rms(broyden)= 0.39569E-04
rms(prec ) = 0.46061E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
8.7803 6.8234 4.4723 2.7877 2.5004 2.1520 1.6703 1.6703 1.3136 1.3136
1.2379 0.9862 0.9862 1.0759 1.0759 0.3623 0.9992 0.9992 0.9101 0.9101
0.6629 0.6629 0.8968 0.8968 0.8313 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.72379955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82252209
PAW double counting = 17132.38976725 -16986.62172408
entropy T*S EENTRO = 0.04037799
eigenvalues EBANDS = -2102.07827544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16958100 eV
energy without entropy = -372.20995899 energy(sigma->0) = -372.18304033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5043585E-05 (-0.2442370E-07)
number of electron 184.0000064 magnetization
augmentation part 5.7444458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13246.75984515
-Hartree energ DENC = -19617.72627251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.82254017
PAW double counting = 17132.37939246 -16986.61135128
entropy T*S EENTRO = 0.04037907
eigenvalues EBANDS = -2102.07582471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.16958604 eV
energy without entropy = -372.20996511 energy(sigma->0) = -372.18304573
--------------------------------------------------------------------------------------------------------
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 -57.8244 2 -57.1689 3 -58.2894 4 -58.0320 5 -58.4909
6 -58.3425 7 -93.1370 8 -93.5962 9 -92.9301 10 -92.7630
11 -92.8640 12 -94.2903 13 -94.1952 14 -93.7087 15 -92.9985
16 -93.3215 17 -79.1143 18 -79.1737 19 -80.8591 20 -80.2746
21 -79.8632 22 -79.8639 23 -80.0252 24 -79.9553 25 -71.8731
26 -72.1292 27 -72.4876 28 -72.4339 29 -72.2988 30 -72.3461
31 -42.0323 32 -41.8647 33 -41.9944 34 -41.1423 35 -40.9798
36 -41.2612 37 -41.9843 38 -41.9097 39 -41.8938 40 -44.2174
41 -43.4120 42 -40.9746 43 -40.9459 44 -40.3954 45 -40.1446
46 -39.5833 47 -40.0195 48 -43.2043 49 -41.7962 50 -42.2195
51 -44.5492 52 -41.9599 53 -41.8288 54 -44.0627 55 -41.4827
56 -41.8534 57 -41.8201 58 -41.5527 59 -41.7672 60 -41.5317
61 -42.6555 62 -43.7846 63 -39.8113 64 -39.9417 65 -40.4180
66 -39.5895 67 -39.6506 68 -39.6787 69 -41.8794 70 -42.7497
71 -43.5824 72 -41.9450
E-fermi : -5.1497 XC(G=0): -1.0602 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9059 2.00000
2 -24.1293 2.00000
3 -23.9838 2.00000
4 -23.9260 2.00000
5 -23.3431 2.00000
6 -22.9238 2.00000
7 -22.6172 2.00000
8 -22.3140 2.00000
9 -20.7461 2.00000
10 -20.3764 2.00000
11 -20.0332 2.00000
12 -19.9709 2.00000
13 -19.5454 2.00000
14 -19.3581 2.00000
15 -17.3886 2.00000
16 -17.3632 2.00000
17 -16.9284 2.00000
18 -16.8909 2.00000
19 -16.6089 2.00000
20 -16.3534 2.00000
21 -13.4745 2.00000
22 -13.4497 2.00000
23 -13.0484 2.00000
24 -12.8854 2.00000
25 -12.7945 2.00000
26 -12.6696 2.00000
27 -12.6210 2.00000
28 -12.0905 2.00000
29 -11.9516 2.00000
30 -11.7384 2.00000
31 -11.3326 2.00000
32 -10.9530 2.00000
33 -10.9026 2.00000
34 -10.7711 2.00000
35 -10.6488 2.00000
36 -10.4988 2.00000
37 -10.4376 2.00000
38 -10.3771 2.00000
39 -10.2552 2.00000
40 -10.1946 2.00000
41 -10.1359 2.00000
42 -9.9622 2.00000
43 -9.8964 2.00000
44 -9.8756 2.00000
45 -9.7033 2.00000
46 -9.6425 2.00000
47 -9.6002 2.00000
48 -9.5289 2.00000
49 -9.4752 2.00000
50 -9.4312 2.00000
51 -9.3248 2.00000
52 -9.1421 2.00000
53 -9.0883 2.00000
54 -8.9774 2.00000
55 -8.9091 2.00000
56 -8.8591 2.00000
57 -8.7741 2.00000
58 -8.7422 2.00000
59 -8.5879 2.00000
60 -8.4419 2.00000
61 -8.3900 2.00000
62 -8.3170 2.00000
63 -8.1419 2.00000
64 -8.0421 2.00000
65 -7.9408 2.00000
66 -7.9236 2.00000
67 -7.9068 2.00000
68 -7.7914 2.00000
69 -7.7086 2.00000
70 -7.5568 2.00000
71 -7.4476 2.00000
72 -7.4339 2.00000
73 -7.2571 2.00000
74 -7.1846 2.00000
75 -7.1766 2.00000
76 -7.0125 2.00000
77 -6.9903 2.00000
78 -6.9702 2.00000
79 -6.8166 2.00000
80 -6.7879 2.00000
81 -6.6001 2.00000
82 -6.5493 2.00000
83 -6.4743 2.00000
84 -6.1967 2.00000
85 -6.0207 2.00000
86 -6.0189 2.00000
87 -5.9733 2.00000
88 -5.8877 2.00000
89 -5.6117 2.00518
90 -5.3870 2.07045
91 -5.3336 2.02939
92 -5.2829 1.89498
93 -2.0623 -0.00000
94 -1.4271 -0.00000
95 -0.8587 -0.00000
96 -0.8354 -0.00000
97 -0.6738 -0.00000
98 -0.5268 -0.00000
99 -0.4712 -0.00000
100 -0.4144 -0.00000
101 -0.3496 -0.00000
102 -0.1731 -0.00000
103 -0.1599 -0.00000
104 -0.0394 -0.00000
105 0.0405 -0.00000
106 0.1072 -0.00000
107 0.1618 -0.00000
108 0.2055 0.00000
109 0.2674 0.00000
110 0.3254 0.00000
111 0.3466 0.00000
112 0.3946 0.00000
113 0.4190 0.00000
114 0.4309 0.00000
115 0.4947 0.00000
116 0.5459 0.00000
117 0.5896 0.00000
118 0.6143 0.00000
119 0.6594 0.00000
120 0.6741 0.00000
121 0.7413 0.00000
122 0.7579 0.00000
123 0.7727 0.00000
124 0.8064 0.00000
125 0.8384 0.00000
126 0.8717 0.00000
127 0.9149 0.00000
128 0.9489 0.00000
129 0.9703 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
10.196 13.558 -0.000 0.003 0.001 0.000 -0.009 -0.001
13.558 18.029 -0.000 0.004 0.001 0.000 -0.011 -0.001
-0.000 -0.000 -4.329 0.002 -0.004 8.470 -0.004 0.008
0.003 0.004 0.002 -4.324 0.001 -0.004 8.460 -0.002
0.001 0.001 -0.004 0.001 -4.324 0.008 -0.002 8.461
0.000 0.000 8.470 -0.004 0.008 -18.708 0.006 -0.015
-0.009 -0.011 -0.004 8.460 -0.002 0.006 -18.690 0.005
-0.001 -0.001 0.008 -0.002 8.461 -0.015 0.005 -18.690
total augmentation occupancy for first ion, spin component: 1
7.373 -3.144 -0.027 0.107 -0.072 -0.007 0.017 -0.009
-3.144 1.370 0.020 -0.102 0.014 0.004 -0.010 0.003
-0.027 0.020 1.578 -0.026 0.007 0.138 -0.007 0.012
0.107 -0.102 -0.026 1.611 0.025 -0.007 0.129 -0.000
-0.072 0.014 0.007 0.025 1.622 0.012 -0.000 0.129
-0.007 0.004 0.138 -0.007 0.012 0.012 -0.001 0.002
0.017 -0.010 -0.007 0.129 -0.000 -0.001 0.011 -0.000
-0.009 0.003 0.012 -0.000 0.129 0.002 -0.000 0.011
------------------------ 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 4917.19906 3361.27623 4968.27199 691.71390 -280.99422 1135.39591
Hartree 6934.94276 5436.07797 7246.70649 582.65678 -257.22509 1132.09971
E(xc) -715.83956 -715.76328 -716.21271 0.14209 -0.29892 -0.06444
Local -13859.59581-10770.83933-14194.27536 -1272.81237 519.86717 -2268.83515
n-local -54.38539 -45.24935 -51.33763 0.00165 -0.60534 -5.88231
augment 9.40745 6.69892 8.04237 0.75225 1.35921 0.31243
Kinetic 2720.80722 2676.39783 2705.26289 1.07883 22.11111 8.65350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -34.7015304 -38.6382700 -20.7792263 3.5331239 4.2139198 1.6796478
in kB -6.1775561 -6.8783734 -3.6991117 0.6289657 0.7501607 0.2990104
external PRESSURE = -5.5850137 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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0.537E+02 0.176E+03 0.238E+00 -.521E+02 -.172E+03 0.667E+00 -.172E+01 -.470E+01 -.504E+00 0.177E-04 0.148E-04 0.167E-04
0.160E+03 0.115E+03 0.236E+02 -.158E+03 -.114E+03 -.232E+02 -.226E+01 -.104E+01 -.487E+00 0.167E-04 0.249E-04 0.721E-05
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0.473E+02 -.476E+02 -.946E+02 -.444E+02 0.469E+02 0.953E+02 -.371E+01 0.169E+01 0.886E-01 0.515E-04 0.165E-04 0.569E-05
0.620E+02 -.125E+03 -.390E+02 -.603E+02 0.124E+03 0.371E+02 -.317E+01 0.141E+01 0.183E+01 0.373E-04 -.746E-04 0.191E-04
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0.818E+02 -.994E+02 0.270E+03 -.534E+02 0.835E+02 -.286E+03 -.310E+02 0.194E+02 0.139E+02 -.719E-04 -.845E-05 0.572E-04
0.224E+03 -.227E+03 -.119E+03 -.210E+03 0.253E+03 0.136E+03 -.189E+02 -.268E+02 -.174E+02 -.219E-04 -.136E-03 0.636E-05
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0.934E+01 0.712E+02 0.234E+02 -.711E+01 -.753E+02 -.249E+02 -.264E+01 0.437E+01 0.153E+01 0.215E-04 -.291E-04 -.654E-05
0.603E+02 -.759E+02 0.615E+02 -.613E+02 0.775E+02 -.628E+02 0.314E+01 -.400E+01 0.218E+01 -.284E-04 0.223E-04 -.140E-04
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0.218E+02 0.581E+02 0.261E+01 -.239E+02 -.605E+02 -.457E+01 0.203E+01 0.195E+01 0.155E+01 -.709E-05 0.517E-06 0.713E-05
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0.860E+02 -.194E+02 -.157E+02 -.952E+02 0.223E+02 0.125E+02 0.726E+01 -.287E+01 0.195E+01 0.651E-04 -.366E-04 0.225E-04
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-.175E+02 -.679E+02 0.834E+02 0.195E+02 0.746E+02 -.875E+02 -.173E+01 -.663E+01 0.442E+01 -.153E-05 -.426E-04 0.154E-04
0.255E+02 -.136E+02 -.717E+02 -.254E+02 0.134E+02 0.742E+02 0.149E+01 -.152E+00 -.410E+01 0.490E-06 0.962E-05 0.127E-04
0.399E+02 0.275E+02 0.204E+01 -.430E+02 -.320E+02 -.442E+01 0.342E+01 0.385E+01 0.217E+01 0.501E-05 0.978E-06 0.289E-05
0.421E+02 -.582E+02 -.128E+01 -.442E+02 0.621E+02 -.335E+00 0.280E+01 -.389E+01 0.143E+01 0.166E-05 0.113E-04 0.374E-05
0.167E+02 -.759E+02 0.153E+02 -.169E+02 0.800E+02 -.169E+02 0.421E+00 -.476E+01 0.192E+01 0.103E-05 -.103E-04 -.778E-06
0.339E+01 -.315E+02 -.696E+02 -.257E+01 0.318E+02 0.729E+02 -.375E+00 -.410E+00 -.466E+01 0.748E-05 -.145E-04 0.310E-04
0.615E+02 -.126E+02 -.558E+01 -.655E+02 0.109E+02 0.518E+01 0.468E+01 0.181E+01 0.116E+00 -.947E-05 -.193E-04 0.487E-05
0.609E+01 -.675E+02 0.641E+02 -.505E+01 0.663E+02 -.641E+02 0.124E+01 -.287E+01 0.174E+01 -.724E-05 -.163E-04 -.114E-04
-.460E+02 -.551E+02 -.851E+02 0.467E+02 0.565E+02 0.886E+02 -.145E+01 -.229E+01 -.588E+01 -.341E-05 -.137E-04 0.523E-04
-.425E+02 0.158E+02 0.484E+02 0.431E+02 -.157E+02 -.503E+02 -.385E+00 0.243E+00 0.279E+01 0.143E-04 0.607E-06 0.198E-05
-.645E+02 0.285E+02 -.194E+02 0.655E+02 -.291E+02 0.202E+02 -.205E+01 0.971E+00 -.143E+01 0.120E-04 0.140E-05 -.553E-05
0.395E+02 0.385E+02 0.153E+01 -.433E+02 -.400E+02 -.966E-01 0.310E+01 0.116E+01 -.744E+00 0.283E-05 -.363E-05 -.118E-05
0.638E+01 -.143E+01 0.508E+02 -.683E+01 0.329E+01 -.531E+02 0.494E+00 -.140E+01 0.259E+01 0.802E-05 -.240E-06 0.625E-05
0.388E+02 0.501E+01 -.264E+02 -.399E+02 -.450E+01 0.264E+02 0.224E+01 -.116E+01 -.503E+00 0.426E-05 0.111E-05 -.795E-05
0.815E+01 0.573E+02 -.206E+02 -.833E+01 -.583E+02 0.206E+02 0.349E+00 0.245E+01 -.281E+00 0.938E-05 0.318E-05 -.154E-04
-.199E+02 -.495E+02 -.366E+02 0.200E+02 0.508E+02 0.369E+02 -.718E+00 -.455E+01 0.349E+00 0.139E-04 0.174E-04 -.124E-04
-.793E+02 0.404E+02 -.448E+02 0.852E+02 -.429E+02 0.460E+02 -.627E+01 0.236E+01 -.154E+01 0.278E-04 -.206E-05 -.148E-04
-.578E+02 0.172E+02 0.784E+02 0.639E+02 -.160E+02 -.874E+02 -.478E+01 -.789E+00 0.697E+01 0.410E-04 0.161E-04 -.397E-04
-.178E+02 0.814E+02 -.115E+02 0.179E+02 -.816E+02 0.118E+02 -.419E+00 0.417E+01 -.158E+01 0.388E-05 -.258E-04 0.213E-04
-----------------------------------------------------------------------------------------------
0.762E+02 -.835E+02 -.260E+02 0.220E-12 0.853E-13 -.563E-12 -.762E+02 0.835E+02 0.260E+02 0.262E-03 -.124E-02 0.411E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.11600 10.68563 4.43107 2.461331 -0.813418 0.276309
7.55826 7.85421 3.93298 -0.106479 -1.028229 0.400861
3.63670 9.19002 3.11506 -0.461147 -0.161758 -0.001328
19.72982 12.97605 7.58974 1.000834 -0.389818 0.671626
16.74718 11.51189 7.87206 -0.786697 0.985705 0.842167
18.19908 15.63480 7.52333 -1.465208 0.139495 -0.040266
7.61148 9.69620 3.88548 3.011931 -0.203918 -0.937988
4.73293 10.66753 3.26967 -0.188276 0.065328 1.235189
10.54440 10.86460 5.05762 -1.720843 -5.782564 0.839867
13.24981 9.43797 5.20636 -1.291088 1.908171 0.488145
11.00043 8.47290 6.93274 -1.054162 1.038912 0.038528
18.57575 11.54509 7.08799 1.819029 -0.697015 -0.657611
19.67315 14.61253 6.78902 1.614073 1.320067 -0.581951
19.59800 8.52506 7.07056 0.538485 0.322962 -0.251563
17.44735 6.56196 5.84751 1.032305 0.665527 -1.751294
17.31971 7.10971 8.65551 -0.374112 -0.586236 2.495075
7.81005 9.91587 2.20116 -1.671058 4.552595 -0.896423
9.18534 9.89682 4.63506 -0.551972 1.712198 0.242779
5.36154 11.03934 1.78122 -2.683462 3.573354 -1.834141
3.87595 11.76181 4.21823 -5.131655 -0.858734 -0.338738
18.64742 11.58621 5.37391 -1.028372 -0.642623 1.411633
19.61473 10.19084 7.56772 -2.249790 -0.554723 -0.964380
20.54198 14.08687 5.09158 -4.793392 5.215317 0.211100
20.79895 15.88170 7.00792 0.731059 -0.148626 2.323566
11.67541 9.75681 5.86140 -1.204829 -1.224122 0.575177
9.81832 9.00129 8.18606 3.644335 2.389898 2.042607
13.99880 10.93399 5.46788 2.141763 -0.155494 -6.593993
18.11556 7.53759 7.17368 0.132528 0.041276 -0.105082
18.25204 7.57900 10.13952 0.160295 3.447114 -1.330550
18.34246 5.29894 5.09660 -0.954874 -4.475461 3.941808
5.71505 10.10419 5.26696 0.049446 0.550920 0.782946
6.51289 11.71790 4.65079 -0.788633 -0.720543 0.200684
7.34620 10.98340 1.76991 1.695577 -4.749649 2.045598
7.37407 7.21665 4.79420 -0.494875 0.507240 1.038744
8.46412 7.30834 3.61570 0.072394 0.740404 -0.738871
6.73148 7.63293 3.28005 -0.483647 -0.596327 -0.869861
2.88193 9.50645 2.34252 0.356285 -0.579767 0.379345
3.10125 9.00356 4.08109 0.299597 -0.060072 -0.585320
4.18561 8.28087 2.79358 -0.407944 0.237555 -0.026123
4.71992 11.81649 1.38553 2.173717 -2.459038 0.864876
2.79415 11.43301 4.32328 4.227541 1.547545 -0.545737
11.04840 11.36869 3.94363 1.772152 1.500326 -3.568615
10.33634 11.86500 5.91795 -1.078875 2.781064 2.470724
13.72345 8.23515 5.73336 0.935659 -1.532733 1.157006
13.14289 9.13180 3.82020 0.161968 0.164760 -1.503269
10.10453 7.56072 6.21451 -0.065579 -0.420994 -0.409483
12.18206 7.69487 7.42945 -0.223419 0.310574 0.308482
8.94017 9.34942 7.92064 -1.929423 0.047589 -1.223400
10.13924 9.92255 8.76371 -0.304997 -2.681338 -1.286423
14.63780 11.38414 4.62408 -1.975120 -2.120556 1.504238
14.33487 11.59825 6.03138 0.772448 2.513691 4.425939
19.80927 12.93424 8.69598 -0.292255 0.526272 -0.087503
20.81655 12.84845 7.28776 -0.778885 -1.019391 -0.025150
18.84684 12.40025 4.87503 0.274395 0.047790 0.389520
16.39907 11.54447 9.00174 1.588463 -0.328955 -1.637077
16.10234 10.74232 7.44082 0.336549 -0.721562 -0.209900
16.15251 12.39933 7.52765 0.784306 0.080857 -0.184194
18.11359 16.67246 7.10377 0.222777 -0.621935 0.298741
18.33833 15.72506 8.66253 0.438904 -0.165849 -1.347234
17.15520 15.21242 7.48285 0.658634 0.021644 -0.284202
20.08437 15.06887 4.54867 2.287796 -4.090716 1.800247
20.99846 16.22612 7.96499 -0.716749 -0.870448 -2.358175
19.83089 8.38983 5.54682 0.163444 0.278314 0.856751
20.78950 7.93852 7.92312 -1.050272 0.424881 -0.654233
16.15297 6.07182 6.25103 -0.670384 -0.354578 0.691436
17.21356 7.33422 4.57921 0.051386 0.458537 0.375440
15.92860 7.84958 8.91802 1.208900 -0.648107 -0.480109
17.10618 5.51720 8.78385 0.167985 1.503393 -0.274088
18.44189 8.71430 10.01936 -0.628510 -3.295948 0.584405
19.19873 7.22253 10.33858 -0.345328 -0.210105 -0.335614
18.89155 5.39315 4.30581 1.356376 0.422588 -1.949638
18.46498 4.21336 5.51838 -0.392355 3.927489 -1.342032
-----------------------------------------------------------------------------------
total drift: -0.000895 0.019260 -0.014619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -372.1695860448 eV
energy without entropy= -372.2099651115 energy(sigma->0) = -372.18304573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.503 0.014 2.190
2 0.676 1.524 0.018 2.219
3 0.669 1.490 0.016 2.175
4 0.672 1.477 0.013 2.163
5 0.662 1.433 0.016 2.111
6 0.669 1.437 0.016 2.121
7 0.670 0.908 0.278 1.856
8 0.685 0.991 0.337 2.012
9 0.700 1.029 0.267 1.996
10 0.688 1.039 0.271 1.997
11 0.679 0.946 0.203 1.828
12 0.651 0.841 0.246 1.738
13 0.673 0.853 0.231 1.758
14 0.665 0.877 0.213 1.755
15 0.676 0.984 0.239 1.899
16 0.674 0.904 0.204 1.782
17 1.263 2.806 0.006 4.075
18 1.241 2.899 0.004 4.144
19 1.262 2.872 0.009 4.143
20 1.264 2.839 0.008 4.112
21 1.239 2.929 0.009 4.178
22 1.252 2.864 0.005 4.122
23 1.289 2.698 0.005 3.992
24 1.250 2.887 0.009 4.146
25 0.976 2.168 0.006 3.151
26 0.983 2.146 0.015 3.143
27 0.972 2.235 0.013 3.220
28 0.976 2.170 0.006 3.153
29 0.983 2.105 0.013 3.101
30 0.959 2.203 0.012 3.174
31 0.161 0.002 0.000 0.163
32 0.152 0.002 0.000 0.154
33 0.103 0.002 0.000 0.105
34 0.164 0.002 0.000 0.166
35 0.159 0.002 0.000 0.161
36 0.168 0.002 0.000 0.171
37 0.156 0.002 0.000 0.158
38 0.158 0.002 0.000 0.160
39 0.158 0.002 0.000 0.160
40 0.128 0.003 0.000 0.132
41 0.121 0.003 0.000 0.123
42 0.176 0.001 0.000 0.177
43 0.174 0.001 0.000 0.175
44 0.164 0.001 0.000 0.165
45 0.161 0.001 0.000 0.161
46 0.155 0.001 0.000 0.155
47 0.149 0.001 0.000 0.150
48 0.172 0.005 0.000 0.177
49 0.139 0.002 0.000 0.142
50 0.135 0.002 0.000 0.138
51 0.183 0.006 0.000 0.190
52 0.157 0.002 0.000 0.160
53 0.152 0.002 0.000 0.154
54 0.149 0.006 0.000 0.156
55 0.145 0.002 0.000 0.147
56 0.162 0.002 0.000 0.164
57 0.158 0.002 0.000 0.160
58 0.158 0.002 0.000 0.160
59 0.151 0.002 0.000 0.153
60 0.158 0.002 0.000 0.160
61 0.113 0.002 0.000 0.115
62 0.137 0.004 0.000 0.142
63 0.145 0.001 0.000 0.145
64 0.141 0.000 0.000 0.142
65 0.157 0.001 0.000 0.157
66 0.150 0.001 0.000 0.151
67 0.140 0.000 0.000 0.140
68 0.139 0.000 0.000 0.139
69 0.135 0.002 0.000 0.137
70 0.158 0.004 0.000 0.162
71 0.174 0.005 0.000 0.180
72 0.130 0.002 0.000 0.132
--------------------------------------------------
tot 33.04 54.15 2.71 89.89
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 752.057
User time (sec): 675.022
System time (sec): 77.035
Elapsed time (sec): 753.512
Maximum memory used (kb): 1305604.
Average memory used (kb): N/A
Minor page faults: 367388
Major page faults: 0
Voluntary context switches: 12732