iterations/neb0_image02_iter13_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:06:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.66
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.01 69 1.01 16 1.73
30 0.696 0.610 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.01
70 0.656 0.600 0.275- 29 1.01
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.351095400 0.555071570 0.421937990
0.363701240 0.446093890 0.568357160
0.455420540 0.539618820 0.411439620
0.590862760 0.327620910 0.309975640
0.526832850 0.369874970 0.463584020
0.514025430 0.227867100 0.268431430
0.331977660 0.522021540 0.532966840
0.406312020 0.597212110 0.417713750
0.226746050 0.505647420 0.555631590
0.171135340 0.422686550 0.678901510
0.222771380 0.356963890 0.522993990
0.586071820 0.361046250 0.426982270
0.574916170 0.238537900 0.292029380
0.652445080 0.480953200 0.460672390
0.643467460 0.589770080 0.598134420
0.612984300 0.615763300 0.408822930
0.335351710 0.582327390 0.608231640
0.279160800 0.500043130 0.524972280
0.407951100 0.641640220 0.512793250
0.406672020 0.648145460 0.329920860
0.614703580 0.312060700 0.495024670
0.608753460 0.436151700 0.431977830
0.590157440 0.199860330 0.386296480
0.604655300 0.201615270 0.212171910
0.207174790 0.426947980 0.587047250
0.223996590 0.369267980 0.409411790
0.123605060 0.470970590 0.671798020
0.636945440 0.562062000 0.487605270
0.624224340 0.596412340 0.298710520
0.696072430 0.609527820 0.634407810
0.350659150 0.514659820 0.371884720
0.326163910 0.592224520 0.399885860
0.359093820 0.614473990 0.595145220
0.360374370 0.405095380 0.519861450
0.351031690 0.428030370 0.632868040
0.399414740 0.457089580 0.576633600
0.487199370 0.567261650 0.410670770
0.453994270 0.509023610 0.350470320
0.456386000 0.505442460 0.468871450
0.433178370 0.670959720 0.523078340
0.434995690 0.656879840 0.301137860
0.221044820 0.551350490 0.633583360
0.201312270 0.532271290 0.477888420
0.158270570 0.350973170 0.687064760
0.194190400 0.447022220 0.760806500
0.268693850 0.335287410 0.547978910
0.189646450 0.303575920 0.543390350
0.250416240 0.393337140 0.381537570
0.195500240 0.380029270 0.375486630
0.123445290 0.518581000 0.695484380
0.100952620 0.465023500 0.621953860
0.571439880 0.359365320 0.264020820
0.626187540 0.332725620 0.290397890
0.613165570 0.264906060 0.477469820
0.507707520 0.402840950 0.419016130
0.525598910 0.391327470 0.531116100
0.510034730 0.320966380 0.465928020
0.504699820 0.174751650 0.263804490
0.504745430 0.252034230 0.205083630
0.493600510 0.250748350 0.321184200
0.592906310 0.151526200 0.384051840
0.591418200 0.197505210 0.153436750
0.674475380 0.452239170 0.541293080
0.684150150 0.480617150 0.383977070
0.615917710 0.651832280 0.604691030
0.627069060 0.536766590 0.659754660
0.563258390 0.614952000 0.416315400
0.630031540 0.684580420 0.426701960
0.607765310 0.558080130 0.269050800
0.655674930 0.600003800 0.274819610
0.717616230 0.572286740 0.652235020
0.713215170 0.648695830 0.607111080
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)
0.35109540 0.55507157 0.42193799
0.36370124 0.44609389 0.56835716
0.45542054 0.53961882 0.41143962
0.59086276 0.32762091 0.30997564
0.52683285 0.36987497 0.46358402
0.51402543 0.22786710 0.26843143
0.33197766 0.52202154 0.53296684
0.40631202 0.59721211 0.41771375
0.22674605 0.50564742 0.55563159
0.17113534 0.42268655 0.67890151
0.22277138 0.35696389 0.52299399
0.58607182 0.36104625 0.42698227
0.57491617 0.23853790 0.29202938
0.65244508 0.48095320 0.46067239
0.64346746 0.58977008 0.59813442
0.61298430 0.61576330 0.40882293
0.33535171 0.58232739 0.60823164
0.27916080 0.50004313 0.52497228
0.40795110 0.64164022 0.51279325
0.40667202 0.64814546 0.32992086
0.61470358 0.31206070 0.49502467
0.60875346 0.43615170 0.43197783
0.59015744 0.19986033 0.38629648
0.60465530 0.20161527 0.21217191
0.20717479 0.42694798 0.58704725
0.22399659 0.36926798 0.40941179
0.12360506 0.47097059 0.67179802
0.63694544 0.56206200 0.48760527
0.62422434 0.59641234 0.29871052
0.69607243 0.60952782 0.63440781
0.35065915 0.51465982 0.37188472
0.32616391 0.59222452 0.39988586
0.35909382 0.61447399 0.59514522
0.36037437 0.40509538 0.51986145
0.35103169 0.42803037 0.63286804
0.39941474 0.45708958 0.57663360
0.48719937 0.56726165 0.41067077
0.45399427 0.50902361 0.35047032
0.45638600 0.50544246 0.46887145
0.43317837 0.67095972 0.52307834
0.43499569 0.65687984 0.30113786
0.22104482 0.55135049 0.63358336
0.20131227 0.53227129 0.47788842
0.15827057 0.35097317 0.68706476
0.19419040 0.44702222 0.76080650
0.26869385 0.33528741 0.54797891
0.18964645 0.30357592 0.54339035
0.25041624 0.39333714 0.38153757
0.19550024 0.38002927 0.37548663
0.12344529 0.51858100 0.69548438
0.10095262 0.46502350 0.62195386
0.57143988 0.35936532 0.26402082
0.62618754 0.33272562 0.29039789
0.61316557 0.26490606 0.47746982
0.50770752 0.40284095 0.41901613
0.52559891 0.39132747 0.53111610
0.51003473 0.32096638 0.46592802
0.50469982 0.17475165 0.26380449
0.50474543 0.25203423 0.20508363
0.49360051 0.25074835 0.32118420
0.59290631 0.15152620 0.38405184
0.59141820 0.19750521 0.15343675
0.67447538 0.45223917 0.54129308
0.68415015 0.48061715 0.38397707
0.61591771 0.65183228 0.60469103
0.62706906 0.53676659 0.65975466
0.56325839 0.61495200 0.41631540
0.63003154 0.68458042 0.42670196
0.60776531 0.55808013 0.26905080
0.65567493 0.60000380 0.27481961
0.71761623 0.57228674 0.65223502
0.71321517 0.64869583 0.60711108
position of ions in cartesian coordinates (Angst):
10.53286200 11.10143140 6.32906985
10.91103720 8.92187780 8.52535740
13.66261620 10.79237640 6.17159430
17.72588280 6.55241820 4.64963460
15.80498550 7.39749940 6.95376030
15.42076290 4.55734200 4.02647145
9.95932980 10.44043080 7.99450260
12.18936060 11.94424220 6.26570625
6.80238150 10.11294840 8.33447385
5.13406020 8.45373100 10.18352265
6.68314140 7.13927780 7.84490985
17.58215460 7.22092500 6.40473405
17.24748510 4.77075800 4.38044070
19.57335240 9.61906400 6.91008585
19.30402380 11.79540160 8.97201630
18.38952900 12.31526600 6.13234395
10.06055130 11.64654780 9.12347460
8.37482400 10.00086260 7.87458420
12.23853300 12.83280440 7.69189875
12.20016060 12.96290920 4.94881290
18.44110740 6.24121400 7.42537005
18.26260380 8.72303400 6.47966745
17.70472320 3.99720660 5.79444720
18.13965900 4.03230540 3.18257865
6.21524370 8.53895960 8.80570875
6.71989770 7.38535960 6.14117685
3.70815180 9.41941180 10.07697030
19.10836320 11.24124000 7.31407905
18.72673020 11.92824680 4.48065780
20.88217290 12.19055640 9.51611715
10.51977450 10.29319640 5.57827080
9.78491730 11.84449040 5.99828790
10.77281460 12.28947980 8.92717830
10.81123110 8.10190760 7.79792175
10.53095070 8.56060740 9.49302060
11.98244220 9.14179160 8.64950400
14.61598110 11.34523300 6.16006155
13.61982810 10.18047220 5.25705480
13.69158000 10.10884920 7.03307175
12.99535110 13.41919440 7.84617510
13.04987070 13.13759680 4.51706790
6.63134460 11.02700980 9.50375040
6.03936810 10.64542580 7.16832630
4.74811710 7.01946340 10.30597140
5.82571200 8.94044440 11.41209750
8.06081550 6.70574820 8.21968365
5.68939350 6.07151840 8.15085525
7.51248720 7.86674280 5.72306355
5.86500720 7.60058540 5.63229945
3.70335870 10.37162000 10.43226570
3.02857860 9.30047000 9.32930790
17.14319640 7.18730640 3.96031230
18.78562620 6.65451240 4.35596835
18.39496710 5.29812120 7.16204730
15.23122560 8.05681900 6.28524195
15.76796730 7.82654940 7.96674150
15.30104190 6.41932760 6.98892030
15.14099460 3.49503300 3.95706735
15.14236290 5.04068460 3.07625445
14.80801530 5.01496700 4.81776300
17.78718930 3.03052400 5.76077760
17.74254600 3.95010420 2.30155125
20.23426140 9.04478340 8.11939620
20.52450450 9.61234300 5.75965605
18.47753130 13.03664560 9.07036545
18.81207180 10.73533180 9.89631990
16.89775170 12.29904000 6.24473100
18.90094620 13.69160840 6.40052940
18.23295930 11.16160260 4.03576200
19.67024790 12.00007600 4.12229415
21.52848690 11.44573480 9.78352530
21.39645510 12.97391660 9.10666620
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2397
Maximum index for augmentation-charges 4249 (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 : 306
total energy-change (2. order) : 0.1617898E+04 (-0.4227195E+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 = 14451.08435178
-Hartree energ DENC = -19969.59956636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63832959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03003296
eigenvalues EBANDS = -933.04462375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89841049 eV
energy without entropy = 1617.92844345 energy(sigma->0) = 1617.90842148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321205E+04 (-0.1243910E+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 = 14451.08435178
-Hartree energ DENC = -19969.59956636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63832959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04718411
eigenvalues EBANDS = -2254.32702569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.69322563 eV
energy without entropy = 296.64604151 energy(sigma->0) = 296.67749759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547259E+03 (-0.6510215E+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 = 14451.08435178
-Hartree energ DENC = -19969.59956636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63832959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01964406
eigenvalues EBANDS = -2909.02536133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.03265007 eV
energy without entropy = -358.05229413 energy(sigma->0) = -358.03919809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7544781E+02 (-0.7513412E+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 = 14451.08435178
-Hartree energ DENC = -19969.59956636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63832959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045509
eigenvalues EBANDS = -2984.48397836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48045607 eV
energy without entropy = -433.51091116 energy(sigma->0) = -433.49060777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1710936E+01 (-0.1708237E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2937234 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -19969.59956636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63832959
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03069197
eigenvalues EBANDS = -2986.19515094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19139177 eV
energy without entropy = -435.22208374 energy(sigma->0) = -435.20162243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606867E+02 (-0.1503230E+02)
number of electron 183.9999979 magnetization
augmentation part 6.3964080 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20396.44690057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98440863
PAW double counting = 10127.52042670 -9982.03701381
entropy T*S EENTRO = 0.04450653
eigenvalues EBANDS = -2533.51420932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12272445 eV
energy without entropy = -389.16723098 energy(sigma->0) = -389.13755996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3516209E+01 (-0.1249656E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1016320 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20536.83833740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20731842
PAW double counting = 15036.04905700 -14891.28516336
entropy T*S EENTRO = 0.04731181
eigenvalues EBANDS = -2397.11275892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60651507 eV
energy without entropy = -385.65382689 energy(sigma->0) = -385.62228568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442093E+01 (-0.2549406E+00)
number of electron 183.9999977 magnetization
augmentation part 6.1972085 magnetization
Broyden mixing:
rms(total) = 0.43064E+00 rms(broyden)= 0.43057E+00
rms(prec ) = 0.44920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.2675 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20607.31832714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19843536
PAW double counting = 17253.98967171 -17109.43556343
entropy T*S EENTRO = 0.02109422
eigenvalues EBANDS = -2328.94579046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16442237 eV
energy without entropy = -384.18551659 energy(sigma->0) = -384.17145377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5843149E+00 (-0.6302455E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1688652 magnetization
Broyden mixing:
rms(total) = 0.97743E-01 rms(broyden)= 0.97655E-01
rms(prec ) = 0.11739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
2.2870 1.0212 1.0212 1.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20687.85503517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39662976
PAW double counting = 18930.60961856 -18786.35512154
entropy T*S EENTRO = 0.03828445
eigenvalues EBANDS = -2251.74054092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58010748 eV
energy without entropy = -383.61839193 energy(sigma->0) = -383.59286897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5448761E-01 (-0.1342545E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1558217 magnetization
Broyden mixing:
rms(total) = 0.80737E-01 rms(broyden)= 0.80628E-01
rms(prec ) = 0.96067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.2498 1.3378 1.0111 1.0111 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20709.12569243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99722810
PAW double counting = 19009.24502419 -18864.94732657
entropy T*S EENTRO = 0.04816741
eigenvalues EBANDS = -2231.06907795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52561988 eV
energy without entropy = -383.57378729 energy(sigma->0) = -383.54167568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1397163E-01 (-0.7812413E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1535989 magnetization
Broyden mixing:
rms(total) = 0.77995E-01 rms(broyden)= 0.77758E-01
rms(prec ) = 0.93532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.1998 1.5092 1.1434 1.1434 0.9285 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20717.65950124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14785830
PAW double counting = 18995.44564151 -18851.10794083
entropy T*S EENTRO = 0.04839416
eigenvalues EBANDS = -2222.71215753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51164825 eV
energy without entropy = -383.56004242 energy(sigma->0) = -383.52777964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1467898E-01 (-0.1384466E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1557973 magnetization
Broyden mixing:
rms(total) = 0.60463E-01 rms(broyden)= 0.60153E-01
rms(prec ) = 0.74108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.2726 2.2726 1.0865 1.0865 0.9334 0.9334 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20729.88414451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36858951
PAW double counting = 18985.88769278 -18841.49995051
entropy T*S EENTRO = 0.05130851
eigenvalues EBANDS = -2210.74652243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49696927 eV
energy without entropy = -383.54827778 energy(sigma->0) = -383.51407211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1136345E-01 (-0.1193459E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1546914 magnetization
Broyden mixing:
rms(total) = 0.67798E-01 rms(broyden)= 0.67531E-01
rms(prec ) = 0.77908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
2.2406 2.2406 1.1530 1.1530 0.9618 0.9618 0.2766 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20746.28941728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67361484
PAW double counting = 18978.87937112 -18834.44945042
entropy T*S EENTRO = 0.05346175
eigenvalues EBANDS = -2194.67924322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48560582 eV
energy without entropy = -383.53906757 energy(sigma->0) = -383.50342641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.5468678E-02 (-0.5067756E-02)
number of electron 183.9999977 magnetization
augmentation part 6.1520704 magnetization
Broyden mixing:
rms(total) = 0.22326E-01 rms(broyden)= 0.21998E-01
rms(prec ) = 0.32957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
2.6388 2.6388 1.0544 1.0544 1.0036 1.0036 0.7075 0.2914 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20749.79956614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74105914
PAW double counting = 18984.00263938 -18839.57185105
entropy T*S EENTRO = 0.05199917
eigenvalues EBANDS = -2191.23047501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48013715 eV
energy without entropy = -383.53213631 energy(sigma->0) = -383.49747020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1977970E-02 (-0.7894328E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1511621 magnetization
Broyden mixing:
rms(total) = 0.19335E-01 rms(broyden)= 0.19326E-01
rms(prec ) = 0.26796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.9993 2.5598 1.1237 1.1237 1.1343 1.1343 1.0073 0.6956 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20761.82375614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91817507
PAW double counting = 18963.89273750 -18819.43282861
entropy T*S EENTRO = 0.05121685
eigenvalues EBANDS = -2179.41371717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48211512 eV
energy without entropy = -383.53333197 energy(sigma->0) = -383.49918740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9866549E-02 (-0.7800671E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1494647 magnetization
Broyden mixing:
rms(total) = 0.19085E-01 rms(broyden)= 0.19044E-01
rms(prec ) = 0.24381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
3.4249 2.5047 1.2817 1.2817 1.0442 1.0442 0.9654 0.7641 0.7641 0.2847
0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20770.34090404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01055979
PAW double counting = 18952.01130272 -18807.54517786
entropy T*S EENTRO = 0.05184048
eigenvalues EBANDS = -2171.00566013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49198167 eV
energy without entropy = -383.54382214 energy(sigma->0) = -383.50926182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9427920E-02 (-0.6722061E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1486207 magnetization
Broyden mixing:
rms(total) = 0.17307E-01 rms(broyden)= 0.17214E-01
rms(prec ) = 0.20997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
3.7750 2.5431 1.5420 1.5420 0.9446 0.9446 1.0106 1.0106 0.7810 0.4009
0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20777.26276462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07006952
PAW double counting = 18939.72954219 -18795.25801459
entropy T*S EENTRO = 0.05060369
eigenvalues EBANDS = -2164.15690316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50140959 eV
energy without entropy = -383.55201328 energy(sigma->0) = -383.51827748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8298102E-02 (-0.3088533E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1483751 magnetization
Broyden mixing:
rms(total) = 0.11063E-01 rms(broyden)= 0.11050E-01
rms(prec ) = 0.13573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
4.3541 2.5178 2.2016 1.0681 1.0681 1.1681 1.1681 0.9726 0.7962 0.7962
0.2852 0.2852 0.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20781.86910035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09621006
PAW double counting = 18931.72854465 -18787.25612251
entropy T*S EENTRO = 0.05137711
eigenvalues EBANDS = -2159.58667403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50970769 eV
energy without entropy = -383.56108480 energy(sigma->0) = -383.52683339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8104811E-02 (-0.1086534E-03)
number of electron 183.9999977 magnetization
augmentation part 6.1483004 magnetization
Broyden mixing:
rms(total) = 0.83434E-02 rms(broyden)= 0.83351E-02
rms(prec ) = 0.98135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
4.7418 2.4515 2.4515 1.1596 1.1596 1.1697 1.0585 1.0585 0.8403 0.8403
0.6846 0.2852 0.2852 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20785.38391868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11545458
PAW double counting = 18930.90125487 -18786.42888142
entropy T*S EENTRO = 0.05161864
eigenvalues EBANDS = -2156.09939787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51781250 eV
energy without entropy = -383.56943114 energy(sigma->0) = -383.53501871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4665599E-02 (-0.3169914E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1484969 magnetization
Broyden mixing:
rms(total) = 0.58439E-02 rms(broyden)= 0.58426E-02
rms(prec ) = 0.71307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
5.5682 2.4607 2.4607 1.4003 1.4003 0.9815 0.9815 1.1300 1.0319 1.0319
0.7812 0.7812 0.2852 0.2852 0.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20786.84674890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11883602
PAW double counting = 18933.15472999 -18788.68165292
entropy T*S EENTRO = 0.05150193
eigenvalues EBANDS = -2154.64520159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52247810 eV
energy without entropy = -383.57398002 energy(sigma->0) = -383.53964541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7085577E-02 (-0.6058414E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1484831 magnetization
Broyden mixing:
rms(total) = 0.25920E-02 rms(broyden)= 0.25597E-02
rms(prec ) = 0.34021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
6.4140 2.8599 2.4355 1.5676 1.5676 1.0154 1.0154 1.0327 1.0327 0.9459
0.9459 0.8278 0.7371 0.2852 0.2852 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20788.60140042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11749278
PAW double counting = 18935.66394070 -18791.18918682
entropy T*S EENTRO = 0.05161794
eigenvalues EBANDS = -2152.89808524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52956367 eV
energy without entropy = -383.58118162 energy(sigma->0) = -383.54676966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3969521E-02 (-0.1565369E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1484027 magnetization
Broyden mixing:
rms(total) = 0.21315E-02 rms(broyden)= 0.21303E-02
rms(prec ) = 0.26330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
6.7945 3.1738 2.2081 2.2081 1.0779 1.0779 1.2344 1.2344 1.2032 1.2032
0.9020 0.8382 0.8382 0.7354 0.2852 0.2852 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.41914344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11444532
PAW double counting = 18936.86329461 -18792.38847640
entropy T*S EENTRO = 0.05161454
eigenvalues EBANDS = -2152.08132520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53353320 eV
energy without entropy = -383.58514774 energy(sigma->0) = -383.55073804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3701873E-02 (-0.2214077E-04)
number of electron 183.9999977 magnetization
augmentation part 6.1483862 magnetization
Broyden mixing:
rms(total) = 0.20621E-02 rms(broyden)= 0.20599E-02
rms(prec ) = 0.23964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5970
7.6243 3.8933 2.3449 2.3449 1.4644 1.4644 1.0421 1.0421 1.1263 1.1263
1.0043 0.8720 0.8720 0.8245 0.7303 0.2852 0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.72616012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10706492
PAW double counting = 18938.10306214 -18793.62786857
entropy T*S EENTRO = 0.05163576
eigenvalues EBANDS = -2151.77102657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53723507 eV
energy without entropy = -383.58887083 energy(sigma->0) = -383.55444699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1679418E-02 (-0.9909641E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1483074 magnetization
Broyden mixing:
rms(total) = 0.86071E-03 rms(broyden)= 0.85801E-03
rms(prec ) = 0.10301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5984
7.7888 4.1109 2.4217 2.4217 1.4792 1.4792 1.0792 1.0792 1.0671 1.0671
1.0620 0.9669 0.9669 0.8372 0.8372 0.7356 0.2852 0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.91387012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10403761
PAW double counting = 18938.77851902 -18794.30331184
entropy T*S EENTRO = 0.05160058
eigenvalues EBANDS = -2151.58194711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53891449 eV
energy without entropy = -383.59051506 energy(sigma->0) = -383.55611468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5265637E-03 (-0.1573304E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1482857 magnetization
Broyden mixing:
rms(total) = 0.48857E-03 rms(broyden)= 0.48597E-03
rms(prec ) = 0.60794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
8.2369 4.3666 2.5523 2.5523 1.6423 1.6423 1.4186 1.4186 1.0422 1.0422
1.0235 1.0235 0.9352 0.9352 0.8358 0.8358 0.7373 0.2852 0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.92445206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10278424
PAW double counting = 18938.27090597 -18793.79566119
entropy T*S EENTRO = 0.05157464
eigenvalues EBANDS = -2151.57065002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53944105 eV
energy without entropy = -383.59101569 energy(sigma->0) = -383.55663260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4830786E-03 (-0.2070767E-05)
number of electron 183.9999977 magnetization
augmentation part 6.1482709 magnetization
Broyden mixing:
rms(total) = 0.57159E-03 rms(broyden)= 0.56971E-03
rms(prec ) = 0.66657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
8.3556 5.0415 2.4667 2.4667 1.8553 1.8553 1.3991 1.3991 1.0705 1.0705
1.0279 1.0279 1.0768 1.0768 0.8536 0.8536 0.8293 0.7379 0.2852 0.2852
0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.96184614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10248372
PAW double counting = 18937.83073329 -18793.35550663
entropy T*S EENTRO = 0.05155093
eigenvalues EBANDS = -2151.53339668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53992413 eV
energy without entropy = -383.59147506 energy(sigma->0) = -383.55710777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1908876E-03 (-0.5534704E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1482638 magnetization
Broyden mixing:
rms(total) = 0.19638E-03 rms(broyden)= 0.19510E-03
rms(prec ) = 0.24491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7220
8.6129 5.4107 3.0235 2.5647 1.8258 1.8258 1.3621 1.3621 1.4538 1.0401
1.0401 1.0512 1.0512 0.9808 0.9808 0.9013 0.9013 0.7838 0.7422 0.2852
0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.96158349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10231143
PAW double counting = 18937.93065214 -18793.45561305
entropy T*S EENTRO = 0.05158069
eigenvalues EBANDS = -2151.53352011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54011502 eV
energy without entropy = -383.59169570 energy(sigma->0) = -383.55730858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9837376E-04 (-0.4191404E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1482669 magnetization
Broyden mixing:
rms(total) = 0.15026E-03 rms(broyden)= 0.14962E-03
rms(prec ) = 0.17949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
8.6692 5.5250 3.0835 2.5098 1.9002 1.9002 1.4811 1.4811 1.0564 1.0564
1.2098 1.1099 1.1099 1.0917 1.0917 0.8789 0.8789 0.8232 0.8232 0.7337
0.2852 0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.96677995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10220042
PAW double counting = 18937.66271737 -18793.18761734
entropy T*S EENTRO = 0.05158447
eigenvalues EBANDS = -2151.52837574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54021339 eV
energy without entropy = -383.59179786 energy(sigma->0) = -383.55740821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2928106E-04 (-0.1018962E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1482700 magnetization
Broyden mixing:
rms(total) = 0.10007E-03 rms(broyden)= 0.10003E-03
rms(prec ) = 0.12519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7629
8.8041 5.8120 3.4132 2.5366 2.1308 2.1308 1.6595 1.6595 1.3225 1.3225
1.0359 1.0359 1.0813 1.0813 1.0835 0.9068 0.9068 0.9338 0.9338 0.8101
0.7377 0.2852 0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.96882072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10223928
PAW double counting = 18937.68399849 -18793.20888520
entropy T*S EENTRO = 0.05158259
eigenvalues EBANDS = -2151.52641450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54024267 eV
energy without entropy = -383.59182526 energy(sigma->0) = -383.55743687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4383911E-04 (-0.1667582E-06)
number of electron 183.9999977 magnetization
augmentation part 6.1482684 magnetization
Broyden mixing:
rms(total) = 0.72800E-04 rms(broyden)= 0.72570E-04
rms(prec ) = 0.85199E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
8.8879 6.1973 3.8917 2.5648 2.5648 1.8956 1.8956 1.4195 1.4195 1.2567
1.2567 1.0424 1.0424 1.0399 1.0399 0.8958 0.8958 0.9855 0.9416 0.9416
0.8101 0.7384 0.2852 0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.97198683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10231111
PAW double counting = 18937.65902668 -18793.18393716
entropy T*S EENTRO = 0.05158461
eigenvalues EBANDS = -2151.52334229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54028651 eV
energy without entropy = -383.59187112 energy(sigma->0) = -383.55748138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1003693E-04 (-0.5364584E-07)
number of electron 183.9999977 magnetization
augmentation part 6.1482643 magnetization
Broyden mixing:
rms(total) = 0.48388E-04 rms(broyden)= 0.48307E-04
rms(prec ) = 0.55339E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7817
8.9187 6.3542 4.1128 2.6320 2.6320 1.7777 1.7777 1.6252 1.6252 1.2650
1.2650 1.0363 1.0363 1.0977 1.0365 1.0365 0.9011 0.9011 0.9465 0.9465
0.8466 0.8466 0.7371 0.2852 0.2852 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.97281254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10233809
PAW double counting = 18937.67403899 -18793.19896155
entropy T*S EENTRO = 0.05158148
eigenvalues EBANDS = -2151.52253840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54029655 eV
energy without entropy = -383.59187802 energy(sigma->0) = -383.55749037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6179374E-05 (-0.2546367E-07)
number of electron 183.9999977 magnetization
augmentation part 6.1482643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.08435178
-Hartree energ DENC = -20789.97227876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10231641
PAW double counting = 18937.70758923 -18793.23250283
entropy T*S EENTRO = 0.05158075
eigenvalues EBANDS = -2151.52306490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54030273 eV
energy without entropy = -383.59188348 energy(sigma->0) = -383.55749631
--------------------------------------------------------------------------------------------------------
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 -57.6020 2 -57.5274 3 -57.8929 4 -57.6729 5 -57.6035
6 -58.0161 7 -93.1767 8 -93.4633 9 -93.3333 10 -93.0550
11 -93.0046 12 -93.2110 13 -93.5781 14 -93.2218 15 -93.0191
16 -93.0376 17 -79.4774 18 -79.9431 19 -80.3943 20 -80.1472
21 -79.5398 22 -79.8641 23 -80.4974 24 -80.2741 25 -72.2331
26 -72.4064 27 -72.5542 28 -72.0663 29 -72.3635 30 -72.5387
31 -41.7074 32 -41.6272 33 -43.5402 34 -41.3396 35 -41.2860
36 -41.3668 37 -41.6806 38 -41.7101 39 -41.6591 40 -44.7530
41 -44.5775 42 -40.0923 43 -39.9925 44 -40.0510 45 -40.0490
46 -39.9538 47 -40.0355 48 -43.1115 49 -43.1237 50 -43.2443
51 -43.2537 52 -41.7990 53 -41.7047 54 -43.6094 55 -41.4300
56 -41.3712 57 -41.4456 58 -41.8007 59 -41.8515 60 -41.7855
61 -44.8080 62 -44.7010 63 -40.0125 64 -39.9370 65 -40.0728
66 -40.0341 67 -40.0317 68 -40.0243 69 -43.1343 70 -43.1521
71 -43.1835 72 -43.1874
E-fermi : -5.4014 XC(G=0): -1.0425 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0562 2.00000
2 -24.9081 2.00000
3 -24.4902 2.00000
4 -24.4034 2.00000
5 -24.2240 2.00000
6 -24.2214 2.00000
7 -23.6954 2.00000
8 -23.6932 2.00000
9 -20.7352 2.00000
10 -20.7065 2.00000
11 -20.5484 2.00000
12 -20.5374 2.00000
13 -19.7883 2.00000
14 -19.7193 2.00000
15 -17.3058 2.00000
16 -17.2054 2.00000
17 -16.8108 2.00000
18 -16.7233 2.00000
19 -16.4101 2.00000
20 -16.3453 2.00000
21 -13.7550 2.00000
22 -13.7063 2.00000
23 -13.4271 2.00000
24 -13.3369 2.00000
25 -13.0199 2.00000
26 -12.9350 2.00000
27 -12.5248 2.00000
28 -12.4091 2.00000
29 -12.3825 2.00000
30 -12.3614 2.00000
31 -11.7872 2.00000
32 -11.7769 2.00000
33 -11.6538 2.00000
34 -11.5902 2.00000
35 -11.5283 2.00000
36 -11.5201 2.00000
37 -10.6683 2.00000
38 -10.6569 2.00000
39 -10.2891 2.00000
40 -10.2132 2.00000
41 -10.0095 2.00000
42 -9.9703 2.00000
43 -9.8647 2.00000
44 -9.8504 2.00000
45 -9.7854 2.00000
46 -9.7708 2.00000
47 -9.6847 2.00000
48 -9.6139 2.00000
49 -9.4976 2.00000
50 -9.4667 2.00000
51 -9.3828 2.00000
52 -9.3370 2.00000
53 -9.2514 2.00000
54 -9.1967 2.00000
55 -9.1335 2.00000
56 -9.1089 2.00000
57 -8.8351 2.00000
58 -8.8240 2.00000
59 -8.7449 2.00000
60 -8.6617 2.00000
61 -8.6053 2.00000
62 -8.5132 2.00000
63 -8.2884 2.00000
64 -8.2501 2.00000
65 -8.1784 2.00000
66 -8.1614 2.00000
67 -8.0167 2.00000
68 -7.9902 2.00000
69 -7.8411 2.00000
70 -7.7767 2.00000
71 -7.6749 2.00000
72 -7.5959 2.00000
73 -7.4533 2.00000
74 -7.3696 2.00000
75 -7.2951 2.00000
76 -7.2948 2.00000
77 -7.2130 2.00000
78 -7.0776 2.00000
79 -7.0680 2.00000
80 -7.0501 2.00000
81 -6.8796 2.00000
82 -6.8131 2.00000
83 -6.7320 2.00000
84 -6.6391 2.00000
85 -6.3088 2.00000
86 -6.2185 2.00000
87 -6.0346 2.00007
88 -6.0155 2.00013
89 -5.6255 2.06708
90 -5.6210 2.06506
91 -5.5619 1.98148
92 -5.5324 1.88619
93 -0.9105 -0.00000
94 -0.7206 -0.00000
95 -0.5002 -0.00000
96 -0.4790 -0.00000
97 -0.3100 -0.00000
98 -0.2729 -0.00000
99 -0.0995 -0.00000
100 -0.0505 0.00000
101 0.0609 0.00000
102 0.1974 0.00000
103 0.2315 0.00000
104 0.2567 0.00000
105 0.3009 0.00000
106 0.3542 0.00000
107 0.4035 0.00000
108 0.4226 0.00000
109 0.4816 0.00000
110 0.4950 0.00000
111 0.5200 0.00000
112 0.5855 0.00000
113 0.5979 0.00000
114 0.6731 0.00000
115 0.7022 0.00000
116 0.7112 0.00000
117 0.7344 0.00000
118 0.7823 0.00000
119 0.8065 0.00000
120 0.8239 0.00000
121 0.8619 0.00000
122 0.8799 0.00000
123 0.9209 0.00000
124 0.9257 0.00000
125 1.0017 0.00000
126 1.0265 0.00000
127 1.0582 0.00000
128 1.0697 0.00000
129 1.0785 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.128 -0.001 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 3022.23898 5441.30886 5987.52418 977.47957 1041.07835 -849.45237
Hartree 5103.30484 7467.41486 8219.24602 744.86176 876.87947 -810.99400
E(xc) -724.02451 -723.56527 -724.03852 0.71595 0.39856 0.00785
Local -10105.61593-14871.50697-16211.59242 -1679.44998 -1904.53778 1673.15482
n-local -63.33394 -63.60702 -66.46584 0.33235 0.61312 1.24419
augment 10.05565 9.32692 11.92203 -2.14633 -0.62421 -0.50313
Kinetic 2733.69724 2716.59617 2758.81061 -41.50940 -13.76691 -13.18755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9149231 -11.2697072 -11.8311961 0.2839197 0.0405968 0.2698077
in kB -1.9430714 -2.0062299 -2.1061860 0.0505433 0.0072270 0.0480311
external PRESSURE = -2.0184958 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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-.300E+02 0.125E+03 -.760E+02 0.283E+02 -.122E+03 0.752E+02 0.172E+01 -.247E+01 0.791E+00 0.528E-04 0.180E-04 0.710E-04
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0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.362E+02 0.632E+02 -.307E+01 0.114E+00 0.840E+00 -.314E-04 -.481E-05 0.427E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.855E+02 -.697E+02 -.295E+01 -.226E+00 -.842E+00 0.169E-04 0.559E-04 0.448E-04
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0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.184E+03 0.304E+03 0.250E+02 0.156E+01 -.286E+02 0.109E-03 -.548E-04 0.625E-04
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0.392E+02 0.563E+02 -.507E+01 -.412E+02 -.586E+02 0.570E+01 0.205E+01 0.225E+01 -.632E+00 0.103E-04 0.125E-04 -.562E-05
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0.330E+02 -.778E+02 -.370E+02 -.331E+02 0.845E+02 0.396E+02 0.635E-01 -.674E+01 -.262E+01 -.225E-05 0.146E-04 -.149E-04
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0.431E+02 -.212E+02 0.291E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.324E+01 0.322E+01 -.184E-04 0.142E-04 -.747E-05
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.198E+00 -.209E+01 -.496E+01 -.128E-04 0.511E-05 0.349E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.228E+00 -.133E-04 -.162E-04 0.177E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.337E+00 0.128E-04 0.308E-04 0.115E-04
0.367E+02 -.849E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 0.110E-05 0.161E-04 0.109E-04
0.589E+02 0.175E+01 -.247E+02 -.620E+02 0.475E+00 0.286E+02 0.305E+01 -.222E+01 -.386E+01 0.756E-05 0.115E-04 0.554E-05
-.213E+02 0.126E+03 -.138E+02 0.221E+02 -.134E+03 0.137E+02 -.793E+00 0.825E+01 0.896E-01 -.274E-05 -.867E-05 0.185E-04
0.166E+02 0.297E+02 0.111E+03 -.197E+02 -.305E+02 -.118E+03 0.317E+01 0.823E+00 0.761E+01 -.521E-05 0.101E-04 0.131E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.770E-05 -.274E-05 -.116E-04
-.684E+02 0.226E+01 0.333E+02 0.704E+02 -.228E+01 -.357E+02 -.196E+01 0.112E-01 0.237E+01 -.131E-04 0.907E-05 0.900E-05
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.530E+02 0.265E+02 0.169E+01 -.254E+01 -.259E+00 -.291E-04 -.481E-05 -.166E-04
0.241E+01 0.148E+02 -.516E+02 -.344E+01 -.169E+02 0.535E+02 0.104E+01 0.219E+01 -.194E+01 -.308E-04 -.478E-05 -.127E-04
0.258E+02 -.315E+02 0.126E+01 -.288E+02 0.315E+02 -.102E+01 0.299E+01 0.212E-01 -.228E+00 0.505E-05 -.377E-05 0.966E-06
-.227E+02 -.636E+02 0.735E+00 0.238E+02 0.665E+02 -.193E+00 -.103E+01 -.285E+01 -.526E+00 -.187E-04 -.308E-04 0.174E-05
0.207E+02 0.341E+02 0.653E+02 -.243E+02 -.396E+02 -.685E+02 0.359E+01 0.540E+01 0.323E+01 -.126E-04 0.111E-04 0.112E-04
-.891E+02 -.243E+02 0.531E+02 0.961E+02 0.249E+02 -.559E+02 -.679E+01 -.609E+00 0.265E+01 -.314E-04 -.784E-05 0.216E-04
-.777E+02 0.416E+02 -.377E+02 0.820E+02 -.467E+02 0.396E+02 -.447E+01 0.515E+01 -.196E+01 0.190E-04 -.403E-04 -.128E-04
-.668E+02 -.720E+02 0.136E+02 0.702E+02 0.774E+02 -.163E+02 -.354E+01 -.547E+01 0.274E+01 0.876E-05 0.257E-04 -.378E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.220E+02 0.917E+02 0.142E-13 -.284E-13 0.142E-13 0.429E+02 -.221E+02 -.917E+02 -.372E-04 0.517E-04 0.439E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53286 11.10143 6.32907 -0.011399 0.003327 0.001717
10.91104 8.92188 8.52536 -0.008276 -0.003556 0.003180
13.66262 10.79238 6.17159 -0.009361 0.000852 0.002131
17.72588 6.55242 4.64963 -0.008697 -0.016703 0.004046
15.80499 7.39750 6.95376 -0.008201 -0.006299 0.004611
15.42076 4.55734 4.02647 -0.003718 -0.007401 -0.002642
9.95933 10.44043 7.99450 0.087227 0.035544 0.010543
12.18936 11.94424 6.26571 0.020402 0.008662 -0.002723
6.80238 10.11295 8.33447 0.083399 0.015954 -0.027757
5.13406 8.45373 10.18352 0.001516 -0.011525 0.020090
6.68314 7.13928 7.84491 0.012036 -0.018897 0.006922
17.58215 7.22093 6.40473 0.017966 0.063923 -0.010663
17.24749 4.77076 4.38044 -0.001969 0.017129 0.002574
19.57335 9.61906 6.91009 0.008109 0.053551 -0.026850
19.30402 11.79540 8.97202 -0.319821 -0.103146 -0.146427
18.38953 12.31527 6.13234 0.084391 -0.043144 -0.316194
10.06055 11.64655 9.12347 -0.035724 -0.042028 -0.000576
8.37482 10.00086 7.87458 -0.130476 -0.017549 0.016458
12.23853 12.83280 7.69190 -0.024467 -0.013137 -0.004269
12.20016 12.96291 4.94881 -0.039928 -0.010981 0.028611
18.44111 6.24121 7.42537 0.003067 -0.049791 0.001377
18.26260 8.72303 6.47967 -0.038523 -0.061089 0.002264
17.70472 3.99721 5.79445 0.001159 -0.003488 0.006969
18.13966 4.03231 3.18258 -0.002027 -0.001965 -0.041958
6.21524 8.53896 8.80571 -0.009051 0.003642 -0.003636
6.71990 7.38536 6.14118 -0.023803 0.004166 -0.011442
3.70815 9.41941 10.07697 -0.009547 -0.004762 -0.017924
19.10836 11.24124 7.31408 0.060605 0.002947 0.152558
18.72673 11.92825 4.48066 -0.262138 0.120627 0.346121
20.88217 12.19056 9.51612 0.462102 0.089972 0.019832
10.51977 10.29320 5.57827 0.000883 -0.003861 -0.002091
9.78492 11.84449 5.99829 -0.001072 -0.002584 0.000863
10.77281 12.28948 8.92718 0.025341 0.017887 -0.011391
10.81123 8.10191 7.79792 0.000608 -0.002712 0.001735
10.53095 8.56061 9.49302 0.002575 -0.002405 0.000172
11.98244 9.14179 8.64950 -0.005621 0.001413 -0.001480
14.61598 11.34523 6.16006 0.000047 0.002738 0.000440
13.61983 10.18047 5.25705 0.001071 0.001396 0.000281
13.69158 10.10885 7.03307 -0.000517 0.002927 -0.001010
12.99535 13.41919 7.84618 0.015221 0.015256 0.000794
13.04987 13.13760 4.51707 0.031938 0.004095 -0.016625
6.63134 11.02701 9.50375 -0.003976 -0.000561 0.003239
6.03937 10.64543 7.16833 -0.006092 -0.001061 -0.004259
4.74812 7.01946 10.30597 0.000448 0.003081 0.002666
5.82571 8.94044 11.41210 0.002409 0.004551 -0.007853
8.06082 6.70575 8.21968 -0.003882 0.003627 -0.002804
5.68939 6.07152 8.15086 -0.003687 -0.000637 -0.002742
7.51249 7.86674 5.72306 0.004516 0.001833 -0.006919
5.86501 7.60059 5.63230 0.010373 -0.001220 0.002730
3.70336 10.37162 10.43227 -0.000782 0.007804 0.000399
3.02858 9.30047 9.32931 0.009698 0.003806 0.014412
17.14320 7.18731 3.96031 0.001116 0.006278 0.000661
18.78563 6.65451 4.35597 0.005556 0.004337 -0.000427
18.39497 5.29812 7.16205 0.003618 0.025389 0.008484
15.23123 8.05682 6.28524 0.004476 0.003095 -0.001480
15.76797 7.82655 7.96674 0.000549 -0.000246 -0.003155
15.30104 6.41933 6.98892 -0.001890 0.002316 -0.001205
15.14099 3.49503 3.95707 0.006650 -0.001483 0.001317
15.14236 5.04068 3.07625 -0.002362 -0.002292 0.001274
14.80802 5.01497 4.81776 0.002188 -0.002659 0.004906
17.78719 3.03052 5.76078 0.007066 0.002970 -0.004478
17.74255 3.95010 2.30155 0.014621 0.004814 0.028429
20.23426 9.04478 8.11940 0.006551 -0.003677 0.011970
20.52450 9.61234 5.75966 0.001758 -0.006125 0.005442
18.47753 13.03665 9.07037 0.018605 -0.001108 0.003915
18.81207 10.73533 9.89632 0.015167 0.004619 0.009480
16.89775 12.29904 6.24473 -0.010853 0.006060 0.011547
18.90095 13.69161 6.40053 -0.003215 0.002723 0.016324
18.23296 11.16160 4.03576 -0.042451 -0.083357 -0.048804
19.67025 12.00008 4.12229 0.222642 0.004081 -0.085306
21.52849 11.44573 9.78353 -0.114148 0.113519 -0.032086
21.39646 12.97392 9.10667 -0.109990 -0.139463 0.085694
-----------------------------------------------------------------------------------
total drift: -0.003871 -0.028420 0.015251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5403027266 eV
energy without entropy= -383.5918834808 energy(sigma->0) = -383.55749631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.961
8 0.672 0.959 0.316 1.947
9 0.675 0.964 0.272 1.910
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.274 1.914
15 0.678 0.984 0.239 1.902
16 0.679 0.976 0.237 1.892
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.240 0.014 3.216
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 314.660
User time (sec): 310.389
System time (sec): 4.271
Elapsed time (sec): 314.833
Maximum memory used (kb): 2922732.
Average memory used (kb): N/A
Minor page faults: 248825
Major page faults: 0
Voluntary context switches: 4705