iterations/neb0_image02_iter24_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 03:12:40
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.72
30 0.616 0.257 0.343- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.49
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.01
70 0.638 0.355 0.676- 29 1.01
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205087770 0.528748260 0.309822860
0.257047140 0.398559990 0.261056100
0.126840790 0.457475370 0.211108610
0.655115820 0.637118300 0.502797810
0.558553400 0.579407620 0.504195510
0.605160420 0.774245750 0.502741170
0.259021710 0.491738030 0.268076580
0.158370170 0.537202240 0.228870800
0.350516350 0.540937470 0.344124810
0.439651060 0.476418250 0.344782490
0.364891880 0.423848320 0.468538370
0.615620280 0.573287300 0.454984130
0.652721500 0.723775350 0.457979980
0.645954630 0.420672960 0.451296570
0.581078840 0.319228120 0.380829550
0.575878790 0.365074590 0.575687160
0.271612660 0.524779700 0.170223580
0.299020920 0.511968890 0.338944690
0.182849420 0.562945190 0.134533310
0.123053650 0.598365360 0.255854210
0.613234870 0.581590150 0.345351890
0.635375740 0.498546320 0.479225510
0.648418360 0.712998130 0.347498830
0.700329940 0.765187880 0.473561300
0.385255100 0.478045040 0.385760760
0.335703770 0.461568470 0.553942700
0.461627940 0.556111780 0.350935210
0.600641100 0.368483270 0.469495980
0.611241320 0.383960480 0.662760590
0.615997970 0.256533440 0.343480120
0.193484080 0.500117020 0.368292180
0.212953920 0.579583360 0.333963250
0.246118750 0.544943840 0.139439610
0.251891110 0.375516500 0.326855860
0.288766910 0.379512350 0.234295210
0.230280630 0.381481780 0.216335480
0.100339330 0.463702700 0.161033700
0.111296900 0.439746500 0.273289230
0.149256910 0.417677990 0.187492220
0.164369310 0.586140340 0.091377740
0.094668090 0.585961970 0.281898260
0.366895310 0.560946840 0.254243550
0.349359810 0.599799440 0.405174700
0.463664600 0.424006730 0.397382240
0.441767840 0.459068810 0.248001080
0.333422740 0.374693750 0.428243900
0.404352230 0.389552070 0.507794640
0.304097300 0.478067050 0.542925490
0.351686950 0.492043380 0.597899840
0.484533530 0.571081410 0.305014650
0.467407880 0.578352160 0.410816320
0.650993120 0.638647450 0.575888320
0.689192730 0.618404230 0.490340800
0.625617040 0.623884250 0.323462940
0.558642300 0.569523990 0.576341880
0.536552350 0.542399940 0.472354280
0.544083130 0.629342660 0.493191730
0.604404860 0.824654500 0.473297920
0.607203590 0.779777950 0.575681060
0.573092710 0.750089100 0.487535830
0.656479260 0.750376990 0.309538310
0.700696390 0.800175100 0.518234960
0.657456330 0.415602410 0.354587420
0.685127240 0.400296320 0.506168670
0.539293580 0.287354960 0.413787820
0.572885840 0.362137770 0.301371310
0.538704400 0.414475650 0.582246580
0.558766440 0.295666950 0.587678460
0.617663360 0.432473720 0.677798450
0.638120090 0.354858010 0.676027220
0.640649890 0.267623360 0.299277630
0.625565780 0.218719630 0.384766200
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)
0.20508777 0.52874826 0.30982286
0.25704714 0.39855999 0.26105610
0.12684079 0.45747537 0.21110861
0.65511582 0.63711830 0.50279781
0.55855340 0.57940762 0.50419551
0.60516042 0.77424575 0.50274117
0.25902171 0.49173803 0.26807658
0.15837017 0.53720224 0.22887080
0.35051635 0.54093747 0.34412481
0.43965106 0.47641825 0.34478249
0.36489188 0.42384832 0.46853837
0.61562028 0.57328730 0.45498413
0.65272150 0.72377535 0.45797998
0.64595463 0.42067296 0.45129657
0.58107884 0.31922812 0.38082955
0.57587879 0.36507459 0.57568716
0.27161266 0.52477970 0.17022358
0.29902092 0.51196889 0.33894469
0.18284942 0.56294519 0.13453331
0.12305365 0.59836536 0.25585421
0.61323487 0.58159015 0.34535189
0.63537574 0.49854632 0.47922551
0.64841836 0.71299813 0.34749883
0.70032994 0.76518788 0.47356130
0.38525510 0.47804504 0.38576076
0.33570377 0.46156847 0.55394270
0.46162794 0.55611178 0.35093521
0.60064110 0.36848327 0.46949598
0.61124132 0.38396048 0.66276059
0.61599797 0.25653344 0.34348012
0.19348408 0.50011702 0.36829218
0.21295392 0.57958336 0.33396325
0.24611875 0.54494384 0.13943961
0.25189111 0.37551650 0.32685586
0.28876691 0.37951235 0.23429521
0.23028063 0.38148178 0.21633548
0.10033933 0.46370270 0.16103370
0.11129690 0.43974650 0.27328923
0.14925691 0.41767799 0.18749222
0.16436931 0.58614034 0.09137774
0.09466809 0.58596197 0.28189826
0.36689531 0.56094684 0.25424355
0.34935981 0.59979944 0.40517470
0.46366460 0.42400673 0.39738224
0.44176784 0.45906881 0.24800108
0.33342274 0.37469375 0.42824390
0.40435223 0.38955207 0.50779464
0.30409730 0.47806705 0.54292549
0.35168695 0.49204338 0.59789984
0.48453353 0.57108141 0.30501465
0.46740788 0.57835216 0.41081632
0.65099312 0.63864745 0.57588832
0.68919273 0.61840423 0.49034080
0.62561704 0.62388425 0.32346294
0.55864230 0.56952399 0.57634188
0.53655235 0.54239994 0.47235428
0.54408313 0.62934266 0.49319173
0.60440486 0.82465450 0.47329792
0.60720359 0.77977795 0.57568106
0.57309271 0.75008910 0.48753583
0.65647926 0.75037699 0.30953831
0.70069639 0.80017510 0.51823496
0.65745633 0.41560241 0.35458742
0.68512724 0.40029632 0.50616867
0.53929358 0.28735496 0.41378782
0.57288584 0.36213777 0.30137131
0.53870440 0.41447565 0.58224658
0.55876644 0.29566695 0.58767846
0.61766336 0.43247372 0.67779845
0.63812009 0.35485801 0.67602722
0.64064989 0.26762336 0.29927763
0.62556578 0.21871963 0.38476620
position of ions in cartesian coordinates (Angst):
6.15263310 10.57496520 4.64734290
7.71141420 7.97119980 3.91584150
3.80522370 9.14950740 3.16662915
19.65347460 12.74236600 7.54196715
16.75660200 11.58815240 7.56293265
18.15481260 15.48491500 7.54111755
7.77065130 9.83476060 4.02114870
4.75110510 10.74404480 3.43306200
10.51549050 10.81874940 5.16187215
13.18953180 9.52836500 5.17173735
10.94675640 8.47696640 7.02807555
18.46860840 11.46574600 6.82476195
19.58164500 14.47550700 6.86969970
19.37863890 8.41345920 6.76944855
17.43236520 6.38456240 5.71244325
17.27636370 7.30149180 8.63530740
8.14837980 10.49559400 2.55335370
8.97062760 10.23937780 5.08417035
5.48548260 11.25890380 2.01799965
3.69160950 11.96730720 3.83781315
18.39704610 11.63180300 5.18027835
19.06127220 9.97092640 7.18838265
19.45255080 14.25996260 5.21248245
21.00989820 15.30375760 7.10341950
11.55765300 9.56090080 5.78641140
10.07111310 9.23136940 8.30914050
13.84883820 11.12223560 5.26402815
18.01923300 7.36966540 7.04243970
18.33723960 7.67920960 9.94140885
18.47993910 5.13066880 5.15220180
5.80452240 10.00234040 5.52438270
6.38861760 11.59166720 5.00944875
7.38356250 10.89887680 2.09159415
7.55673330 7.51033000 4.90283790
8.66300730 7.59024700 3.51442815
6.90841890 7.62963560 3.24503220
3.01017990 9.27405400 2.41550550
3.33890700 8.79493000 4.09933845
4.47770730 8.35355980 2.81238330
4.93107930 11.72280680 1.37066610
2.84004270 11.71923940 4.22847390
11.00685930 11.21893680 3.81365325
10.48079430 11.99598880 6.07762050
13.90993800 8.48013460 5.96073360
13.25303520 9.18137620 3.72001620
10.00268220 7.49387500 6.42365850
12.13056690 7.79104140 7.61691960
9.12291900 9.56134100 8.14388235
10.55060850 9.84086760 8.96849760
14.53600590 11.42162820 4.57521975
14.02223640 11.56704320 6.16224480
19.52979360 12.77294900 8.63832480
20.67578190 12.36808460 7.35511200
18.76851120 12.47768500 4.85194410
16.75926900 11.39047980 8.64512820
16.09657050 10.84799880 7.08531420
16.32249390 12.58685320 7.39787595
18.13214580 16.49309000 7.09946880
18.21610770 15.59555900 8.63521590
17.19278130 15.00178200 7.31303745
19.69437780 15.00753980 4.64307465
21.02089170 16.00350200 7.77352440
19.72368990 8.31204820 5.31881130
20.55381720 8.00592640 7.59253005
16.17880740 5.74709920 6.20681730
17.18657520 7.24275540 4.52056965
16.16113200 8.28951300 8.73369870
16.76299320 5.91333900 8.81517690
18.52990080 8.64947440 10.16697675
19.14360270 7.09716020 10.14040830
19.21949670 5.35246720 4.48916445
18.76697340 4.37439260 5.77149300
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2391
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) : 0.1448096E+04 (-0.4419337E+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 = 13992.62059349
-Hartree energ DENC = -19510.99393810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78027973
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00799173
eigenvalues EBANDS = -1103.16860363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.09627541 eV
energy without entropy = 1448.08828368 energy(sigma->0) = 1448.09361150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223629E+04 (-0.1146990E+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 = 13992.62059349
-Hartree energ DENC = -19510.99393810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78027973
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05680541
eigenvalues EBANDS = -2326.84655546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46713726 eV
energy without entropy = 224.41033186 energy(sigma->0) = 224.44820213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873341E+03 (-0.5842015E+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 = 13992.62059349
-Hartree energ DENC = -19510.99393810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78027973
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03496045
eigenvalues EBANDS = -2914.15879558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86694782 eV
energy without entropy = -362.90190827 energy(sigma->0) = -362.87860130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060321E+02 (-0.7036575E+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 = 13992.62059349
-Hartree energ DENC = -19510.99393810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78027973
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930264
eigenvalues EBANDS = -2984.76634409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47015414 eV
energy without entropy = -433.50945678 energy(sigma->0) = -433.48325502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583862E+01 (-0.1581267E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2866359 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -19510.99393810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78027973
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03947659
eigenvalues EBANDS = -2986.35038018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05401627 eV
energy without entropy = -435.09349286 energy(sigma->0) = -435.06717514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596616E+02 (-0.1480308E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3925706 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -19939.72737702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09158285
PAW double counting = 10121.95518807 -9976.46405558
entropy T*S EENTRO = 0.05112413
eigenvalues EBANDS = -2531.85662102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08785948 eV
energy without entropy = -389.13898361 energy(sigma->0) = -389.10490086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466262E+01 (-0.1348235E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1009608 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20082.53115119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30077778
PAW double counting = 15014.73711910 -14869.96718682
entropy T*S EENTRO = 0.03133361
eigenvalues EBANDS = -2393.05478929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62159772 eV
energy without entropy = -385.65293132 energy(sigma->0) = -385.63204225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479243E+01 (-0.2047359E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1960060 magnetization
Broyden mixing:
rms(total) = 0.43141E+00 rms(broyden)= 0.43134E+00
rms(prec ) = 0.45080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.2672 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20155.83995790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29716000
PAW double counting = 17235.93197610 -17091.37316629
entropy T*S EENTRO = 0.04890842
eigenvalues EBANDS = -2322.06957454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14235513 eV
energy without entropy = -384.19126355 energy(sigma->0) = -384.15865794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5470679E+00 (-0.1275705E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1683237 magnetization
Broyden mixing:
rms(total) = 0.12179E+00 rms(broyden)= 0.12164E+00
rms(prec ) = 0.14042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.3018 1.0909 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20238.27937231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47234336
PAW double counting = 18911.88727051 -18767.63402344
entropy T*S EENTRO = 0.03561408
eigenvalues EBANDS = -2242.93941850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59528721 eV
energy without entropy = -383.63090129 energy(sigma->0) = -383.60715857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6820399E-01 (-0.1661100E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1596909 magnetization
Broyden mixing:
rms(total) = 0.10897E+00 rms(broyden)= 0.10882E+00
rms(prec ) = 0.12639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.3135 1.0704 1.0704 0.8036 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20256.18785078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95881885
PAW double counting = 18988.92655406 -18844.64541661
entropy T*S EENTRO = 0.05178631
eigenvalues EBANDS = -2225.49327414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52708322 eV
energy without entropy = -383.57886952 energy(sigma->0) = -383.54434532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1157138E-01 (-0.4063854E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1556433 magnetization
Broyden mixing:
rms(total) = 0.10800E+00 rms(broyden)= 0.10776E+00
rms(prec ) = 0.12554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.2396 1.3472 1.1089 1.1089 0.8988 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20264.32498230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12815567
PAW double counting = 19005.76494759 -18861.45794389
entropy T*S EENTRO = 0.05056640
eigenvalues EBANDS = -2217.53855439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51551184 eV
energy without entropy = -383.56607823 energy(sigma->0) = -383.53236730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9337389E-02 (-0.1319906E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1599604 magnetization
Broyden mixing:
rms(total) = 0.12280E+00 rms(broyden)= 0.12246E+00
rms(prec ) = 0.13715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
2.1568 1.7396 1.0575 1.0575 0.7056 0.7056 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20278.61189244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34074798
PAW double counting = 18987.55398205 -18843.18921484
entropy T*S EENTRO = 0.05071775
eigenvalues EBANDS = -2203.51281403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50617445 eV
energy without entropy = -383.55689219 energy(sigma->0) = -383.52308036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3681557E-01 (-0.1042199E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1558227 magnetization
Broyden mixing:
rms(total) = 0.65223E-01 rms(broyden)= 0.64981E-01
rms(prec ) = 0.77455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
2.1173 1.8196 1.0605 1.0605 0.6816 0.6816 0.3245 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20285.91800364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48575389
PAW double counting = 18983.20429044 -18838.82570132
entropy T*S EENTRO = 0.04897230
eigenvalues EBANDS = -2196.32696965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46935888 eV
energy without entropy = -383.51833118 energy(sigma->0) = -383.48568298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3854240E-02 (-0.1373871E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1544909 magnetization
Broyden mixing:
rms(total) = 0.39563E-01 rms(broyden)= 0.39460E-01
rms(prec ) = 0.52273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
2.1621 2.1621 1.0762 1.0762 0.7322 0.7322 0.4857 0.4857 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20289.37127655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54257528
PAW double counting = 18980.78068420 -18836.39481899
entropy T*S EENTRO = 0.05051260
eigenvalues EBANDS = -2192.93548028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46550463 eV
energy without entropy = -383.51601724 energy(sigma->0) = -383.48234217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6264379E-02 (-0.1237526E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1523823 magnetization
Broyden mixing:
rms(total) = 0.31410E-01 rms(broyden)= 0.31346E-01
rms(prec ) = 0.42422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
2.5701 2.5701 1.1618 1.1618 1.0361 0.6904 0.6904 0.5746 0.3570 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20302.29281995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74754033
PAW double counting = 18966.43971617 -18822.02484545
entropy T*S EENTRO = 0.04947080
eigenvalues EBANDS = -2180.24060125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45924026 eV
energy without entropy = -383.50871106 energy(sigma->0) = -383.47573052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5063401E-03 (-0.1595974E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1515999 magnetization
Broyden mixing:
rms(total) = 0.41806E-01 rms(broyden)= 0.41689E-01
rms(prec ) = 0.48197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.8736 2.6794 1.1372 1.1372 0.9947 0.8836 0.8836 0.5460 0.5460 0.3382
0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20318.85857090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98809069
PAW double counting = 18951.51443147 -18807.06743503
entropy T*S EENTRO = 0.05066186
eigenvalues EBANDS = -2163.94821110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45873392 eV
energy without entropy = -383.50939578 energy(sigma->0) = -383.47562120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3072167E-02 (-0.4760778E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1502033 magnetization
Broyden mixing:
rms(total) = 0.20286E-01 rms(broyden)= 0.20226E-01
rms(prec ) = 0.25617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
3.4482 2.5322 1.1006 1.1006 1.0793 1.0793 0.9915 0.6716 0.5771 0.5771
0.3416 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20326.37372115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06881880
PAW double counting = 18934.75264200 -18790.29655632
entropy T*S EENTRO = 0.05025175
eigenvalues EBANDS = -2156.52554024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46180608 eV
energy without entropy = -383.51205784 energy(sigma->0) = -383.47855667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8326799E-02 (-0.3474786E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1487393 magnetization
Broyden mixing:
rms(total) = 0.17159E-01 rms(broyden)= 0.17118E-01
rms(prec ) = 0.20860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
3.6036 2.5003 1.4444 1.4444 1.0434 1.0434 1.0397 0.7906 0.7906 0.5687
0.5687 0.3405 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20333.89088180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13576661
PAW double counting = 18920.85891254 -18776.39733746
entropy T*S EENTRO = 0.05038105
eigenvalues EBANDS = -2149.08927291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47013288 eV
energy without entropy = -383.52051393 energy(sigma->0) = -383.48692657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1147199E-01 (-0.3648703E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1482150 magnetization
Broyden mixing:
rms(total) = 0.12320E-01 rms(broyden)= 0.12287E-01
rms(prec ) = 0.14692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
4.2197 2.4748 1.8178 1.4038 1.1205 1.1205 1.0611 1.0611 0.7282 0.7282
0.5727 0.5727 0.3408 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20339.70007455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16597888
PAW double counting = 18915.25123048 -18770.79095131
entropy T*S EENTRO = 0.04979988
eigenvalues EBANDS = -2143.31988734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48160488 eV
energy without entropy = -383.53140475 energy(sigma->0) = -383.49820484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8572165E-02 (-0.1327061E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1484169 magnetization
Broyden mixing:
rms(total) = 0.11758E-01 rms(broyden)= 0.11746E-01
rms(prec ) = 0.13198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
4.6164 2.4432 1.9752 1.5068 1.1658 1.1658 1.0374 1.0374 0.8958 0.8958
0.7379 0.5695 0.5695 0.3409 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20344.43882010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18554297
PAW double counting = 18910.47292155 -18766.00989328
entropy T*S EENTRO = 0.04964358
eigenvalues EBANDS = -2138.61187086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49017704 eV
energy without entropy = -383.53982063 energy(sigma->0) = -383.50672490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.5156773E-02 (-0.7269219E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1488571 magnetization
Broyden mixing:
rms(total) = 0.78483E-02 rms(broyden)= 0.77985E-02
rms(prec ) = 0.90060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
5.4222 2.4744 2.4744 1.3606 1.3606 1.1560 1.0764 1.0764 0.8743 0.8743
0.5707 0.5707 0.6778 0.6778 0.3409 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20346.30693934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18814009
PAW double counting = 18912.68414229 -18768.21969063
entropy T*S EENTRO = 0.04948660
eigenvalues EBANDS = -2136.75277193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49533381 eV
energy without entropy = -383.54482042 energy(sigma->0) = -383.51182935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3881860E-02 (-0.2595406E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1487734 magnetization
Broyden mixing:
rms(total) = 0.41226E-02 rms(broyden)= 0.41187E-02
rms(prec ) = 0.48429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
6.1073 2.7804 2.4466 1.5093 1.5093 1.2062 1.0906 1.0906 0.9021 0.9021
0.5705 0.5705 0.7400 0.7253 0.7253 0.3409 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20347.81209967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19237299
PAW double counting = 18915.16261911 -18770.69804847
entropy T*S EENTRO = 0.04966672
eigenvalues EBANDS = -2135.25602544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49921567 eV
energy without entropy = -383.54888240 energy(sigma->0) = -383.51577125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3431959E-02 (-0.1470865E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1486075 magnetization
Broyden mixing:
rms(total) = 0.26177E-02 rms(broyden)= 0.26145E-02
rms(prec ) = 0.31531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
6.9144 3.1700 2.3486 1.7304 1.7304 1.3669 1.0301 1.0301 1.0423 1.0423
0.5705 0.5705 0.7503 0.7503 0.7507 0.7507 0.3409 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20348.63964957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18980049
PAW double counting = 18916.90793883 -18772.44347676
entropy T*S EENTRO = 0.04970945
eigenvalues EBANDS = -2134.42926915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50264763 eV
energy without entropy = -383.55235709 energy(sigma->0) = -383.51921745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3953705E-02 (-0.2176212E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1484168 magnetization
Broyden mixing:
rms(total) = 0.30572E-02 rms(broyden)= 0.30440E-02
rms(prec ) = 0.34176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
7.1985 3.5575 2.2113 2.2113 1.4787 1.4787 1.1422 1.1422 0.8751 0.8751
0.9718 0.9718 0.5704 0.5704 0.7923 0.7082 0.7082 0.3409 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.16315678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18311730
PAW double counting = 18919.95789289 -18775.49352702
entropy T*S EENTRO = 0.04972192
eigenvalues EBANDS = -2133.90294875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50660134 eV
energy without entropy = -383.55632326 energy(sigma->0) = -383.52317531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1773466E-02 (-0.8094471E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1484291 magnetization
Broyden mixing:
rms(total) = 0.11197E-02 rms(broyden)= 0.11130E-02
rms(prec ) = 0.12935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
7.6807 3.7662 2.2797 2.2797 1.7146 1.7146 1.2057 1.0059 1.0059 1.0595
1.0595 0.5704 0.5704 0.7971 0.7971 0.7438 0.7438 0.7332 0.3409 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.33308788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17967760
PAW double counting = 18921.31549873 -18776.85096654
entropy T*S EENTRO = 0.04969271
eigenvalues EBANDS = -2133.73148851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50837480 eV
energy without entropy = -383.55806751 energy(sigma->0) = -383.52493904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8459277E-03 (-0.4419443E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1485452 magnetization
Broyden mixing:
rms(total) = 0.19941E-02 rms(broyden)= 0.19878E-02
rms(prec ) = 0.21943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
7.8585 4.0793 2.4564 2.4564 1.7228 1.7228 1.1994 1.0975 1.0975 1.0257
1.0257 0.9137 0.9137 0.5704 0.5704 0.7782 0.7782 0.7246 0.7246 0.3409
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.43734448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17833213
PAW double counting = 18920.70858196 -18776.24367455
entropy T*S EENTRO = 0.04970840
eigenvalues EBANDS = -2133.62712329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50922073 eV
energy without entropy = -383.55892914 energy(sigma->0) = -383.52579020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5629328E-03 (-0.1879167E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1484817 magnetization
Broyden mixing:
rms(total) = 0.97532E-03 rms(broyden)= 0.97400E-03
rms(prec ) = 0.10847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
8.2218 4.6724 2.5802 2.5802 1.6284 1.6284 1.3065 1.3065 1.1532 1.1532
0.9900 0.9900 1.0367 0.5704 0.5704 0.8235 0.8235 0.7822 0.7201 0.7201
0.2543 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.45174340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17741346
PAW double counting = 18920.43057293 -18775.96576576
entropy T*S EENTRO = 0.04974275
eigenvalues EBANDS = -2133.61230272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50978367 eV
energy without entropy = -383.55952641 energy(sigma->0) = -383.52636458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2953108E-03 (-0.1764960E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1483953 magnetization
Broyden mixing:
rms(total) = 0.59158E-03 rms(broyden)= 0.58519E-03
rms(prec ) = 0.64942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
8.2118 5.1912 2.6002 2.6002 1.8042 1.5766 1.5766 1.1233 1.1233 1.1450
1.1450 0.9638 0.9638 0.5704 0.5704 0.8928 0.8928 0.8352 0.8352 0.7233
0.7233 0.2543 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.48398786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17717434
PAW double counting = 18920.38865745 -18775.92394565
entropy T*S EENTRO = 0.04974301
eigenvalues EBANDS = -2133.58001934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51007898 eV
energy without entropy = -383.55982199 energy(sigma->0) = -383.52665998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1247942E-03 (-0.3357484E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1483903 magnetization
Broyden mixing:
rms(total) = 0.37444E-03 rms(broyden)= 0.37409E-03
rms(prec ) = 0.41775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
8.4718 5.4749 2.8552 2.5934 1.6995 1.6995 1.2531 1.2531 1.5006 1.5006
0.5704 0.5704 0.2543 0.3409 0.9720 0.9720 0.9459 0.9459 0.9737 0.9737
0.8158 0.8158 0.7273 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.48560640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17695414
PAW double counting = 18920.15994379 -18775.69529970
entropy T*S EENTRO = 0.04973729
eigenvalues EBANDS = -2133.57823198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51020377 eV
energy without entropy = -383.55994106 energy(sigma->0) = -383.52678287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8655563E-04 (-0.3571910E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1484247 magnetization
Broyden mixing:
rms(total) = 0.19881E-03 rms(broyden)= 0.19774E-03
rms(prec ) = 0.22657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
8.5057 5.7295 3.0230 2.4927 1.9805 1.9805 1.2728 1.2728 1.1391 1.1391
1.2081 1.0671 1.0671 0.9842 0.9842 0.5704 0.5704 0.2543 0.3409 0.8814
0.8814 0.8092 0.8092 0.7216 0.7216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.50240613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17685294
PAW double counting = 18919.97744186 -18775.51272386
entropy T*S EENTRO = 0.04973065
eigenvalues EBANDS = -2133.56148486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51029033 eV
energy without entropy = -383.56002098 energy(sigma->0) = -383.52686721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4123069E-04 (-0.1208709E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1484348 magnetization
Broyden mixing:
rms(total) = 0.21212E-03 rms(broyden)= 0.21178E-03
rms(prec ) = 0.23536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
8.6002 5.8933 3.4186 2.5465 1.9372 1.9372 1.6732 1.4088 1.4088 1.1862
1.1862 1.0763 1.0763 0.9653 0.9653 0.5704 0.5704 0.2543 0.3409 0.9537
0.9537 0.8703 0.8236 0.8236 0.7252 0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.51111506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17693205
PAW double counting = 18920.02893390 -18775.56422662
entropy T*S EENTRO = 0.04972305
eigenvalues EBANDS = -2133.55287796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51033156 eV
energy without entropy = -383.56005460 energy(sigma->0) = -383.52690591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3564023E-04 (-0.1456732E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1484286 magnetization
Broyden mixing:
rms(total) = 0.10556E-03 rms(broyden)= 0.10499E-03
rms(prec ) = 0.11657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
8.7305 6.2677 3.7803 2.5854 2.3150 1.8679 1.8679 1.1648 1.1648 1.2021
1.2021 1.2478 1.2478 1.1561 0.9654 0.9654 0.5704 0.5704 0.2543 0.3409
0.8835 0.8835 0.8191 0.8173 0.8173 0.7243 0.7243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.51907212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17700319
PAW double counting = 18919.96665665 -18775.50196028
entropy T*S EENTRO = 0.04972063
eigenvalues EBANDS = -2133.54501435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51036720 eV
energy without entropy = -383.56008783 energy(sigma->0) = -383.52694074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1162652E-04 (-0.6762822E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1484174 magnetization
Broyden mixing:
rms(total) = 0.14857E-03 rms(broyden)= 0.14839E-03
rms(prec ) = 0.15940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
8.8024 6.3697 4.0473 2.5097 2.5097 1.9957 1.9957 1.3795 1.3795 1.1006
1.1006 1.2379 0.2543 0.5704 0.5704 0.3409 1.0826 1.0826 0.9552 0.9552
0.9982 0.9982 0.8467 0.8467 0.7247 0.7247 0.7914 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.52386317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17705646
PAW double counting = 18919.94268241 -18775.47800980
entropy T*S EENTRO = 0.04972144
eigenvalues EBANDS = -2133.54026525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51037882 eV
energy without entropy = -383.56010027 energy(sigma->0) = -383.52695264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6174776E-05 (-0.2629256E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1484174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.62059349
-Hartree energ DENC = -20349.52601496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17706436
PAW double counting = 18919.93303262 -18775.46835888
entropy T*S EENTRO = 0.04972398
eigenvalues EBANDS = -2133.53813120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51038500 eV
energy without entropy = -383.56010897 energy(sigma->0) = -383.52695966
--------------------------------------------------------------------------------------------------------
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 -57.5873 2 -57.4238 3 -57.9687 4 -57.6514 5 -57.5693
6 -58.0266 7 -93.0689 8 -93.5240 9 -93.0590 10 -92.7928
11 -92.7770 12 -93.1771 13 -93.5791 14 -93.1348 15 -92.8286
16 -92.8041 17 -79.3707 18 -79.7163 19 -80.4312 20 -80.2485
21 -79.5054 22 -79.8080 23 -80.5021 24 -80.2986 25 -71.9828
26 -72.2299 27 -72.2542 28 -71.9430 29 -72.1604 30 -72.3349
31 -41.7034 32 -41.6095 33 -43.4161 34 -41.2208 35 -41.1751
36 -41.2814 37 -41.7665 38 -41.8003 39 -41.7359 40 -44.7529
41 -44.6890 42 -39.7616 43 -39.7362 44 -39.7000 45 -39.7684
46 -39.7222 47 -39.8071 48 -42.9234 49 -42.9374 50 -42.9161
51 -42.9711 52 -41.7680 53 -41.6818 54 -43.5422 55 -41.3798
56 -41.3168 57 -41.4577 58 -41.8218 59 -41.8516 60 -41.8003
61 -44.8249 62 -44.7430 63 -39.9254 64 -39.8395 65 -39.8515
66 -39.8388 67 -39.7493 68 -39.8160 69 -42.9361 70 -42.9487
71 -43.0379 72 -43.0472
E-fermi : -5.1903 XC(G=0): -1.0365 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0646 2.00000
2 -25.0070 2.00000
3 -24.5166 2.00000
4 -24.4519 2.00000
5 -24.1562 2.00000
6 -24.0654 2.00000
7 -23.6470 2.00000
8 -23.5329 2.00000
9 -20.5228 2.00000
10 -20.5126 2.00000
11 -20.3404 2.00000
12 -20.3234 2.00000
13 -19.5578 2.00000
14 -19.5425 2.00000
15 -17.2988 2.00000
16 -17.2292 2.00000
17 -16.8052 2.00000
18 -16.7013 2.00000
19 -16.3989 2.00000
20 -16.2768 2.00000
21 -13.7136 2.00000
22 -13.5942 2.00000
23 -13.3716 2.00000
24 -13.2334 2.00000
25 -12.8109 2.00000
26 -12.7702 2.00000
27 -12.5657 2.00000
28 -12.5113 2.00000
29 -12.2695 2.00000
30 -12.1403 2.00000
31 -11.7068 2.00000
32 -11.6274 2.00000
33 -11.4452 2.00000
34 -11.3570 2.00000
35 -11.3385 2.00000
36 -11.3083 2.00000
37 -10.5633 2.00000
38 -10.5193 2.00000
39 -10.2456 2.00000
40 -10.1774 2.00000
41 -10.0111 2.00000
42 -9.9257 2.00000
43 -9.8563 2.00000
44 -9.7857 2.00000
45 -9.6598 2.00000
46 -9.6341 2.00000
47 -9.5542 2.00000
48 -9.4937 2.00000
49 -9.4559 2.00000
50 -9.3880 2.00000
51 -9.2760 2.00000
52 -9.1761 2.00000
53 -9.1563 2.00000
54 -9.0984 2.00000
55 -9.0829 2.00000
56 -8.9476 2.00000
57 -8.8030 2.00000
58 -8.7212 2.00000
59 -8.6446 2.00000
60 -8.6339 2.00000
61 -8.4762 2.00000
62 -8.4475 2.00000
63 -8.2284 2.00000
64 -8.1923 2.00000
65 -8.1076 2.00000
66 -8.0751 2.00000
67 -7.9296 2.00000
68 -7.9292 2.00000
69 -7.8618 2.00000
70 -7.7928 2.00000
71 -7.5380 2.00000
72 -7.4697 2.00000
73 -7.4327 2.00000
74 -7.3523 2.00000
75 -7.2016 2.00000
76 -7.1070 2.00000
77 -7.0739 2.00000
78 -7.0404 2.00000
79 -6.8768 2.00000
80 -6.8574 2.00000
81 -6.7715 2.00000
82 -6.7331 2.00000
83 -6.7089 2.00000
84 -6.5684 2.00000
85 -6.0988 2.00000
86 -6.0458 2.00000
87 -5.9567 2.00000
88 -5.8980 2.00001
89 -5.3993 2.05839
90 -5.3910 2.05102
91 -5.3510 1.98176
92 -5.3272 1.90883
93 -0.8344 -0.00000
94 -0.7658 -0.00000
95 -0.3727 -0.00000
96 -0.3365 -0.00000
97 -0.2045 -0.00000
98 -0.1088 -0.00000
99 -0.0576 -0.00000
100 -0.0371 -0.00000
101 0.1435 0.00000
102 0.2416 0.00000
103 0.2855 0.00000
104 0.3369 0.00000
105 0.3762 0.00000
106 0.4065 0.00000
107 0.5137 0.00000
108 0.5235 0.00000
109 0.5462 0.00000
110 0.6043 0.00000
111 0.6382 0.00000
112 0.6613 0.00000
113 0.6741 0.00000
114 0.7005 0.00000
115 0.7508 0.00000
116 0.7658 0.00000
117 0.8011 0.00000
118 0.8178 0.00000
119 0.8320 0.00000
120 0.8467 0.00000
121 0.9062 0.00000
122 0.9207 0.00000
123 0.9227 0.00000
124 1.0396 0.00000
125 1.0505 0.00000
126 1.0821 0.00000
127 1.0967 0.00000
128 1.1125 0.00000
129 1.1475 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5044.06200 3706.93126 5241.61448 607.05396 -453.25273 1366.29964
Hartree 7035.72274 5836.55406 7477.25762 508.56627 -380.43494 1321.80882
E(xc) -723.82953 -724.06571 -723.87755 0.28044 -0.29585 -0.09593
Local -14071.58673-11532.40928-14685.92021 -1107.68589 812.00523 -2690.06535
n-local -65.36668 -63.03276 -64.66448 -0.05421 -0.33131 -1.39682
augment 10.97341 10.21037 10.07199 -0.36120 1.46873 -0.04660
Kinetic 2746.14958 2742.09035 2721.50087 -7.65051 20.77153 3.46090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1124605 -10.9589722 -11.2545445 0.1488634 -0.0693453 -0.0353476
in kB -1.9782369 -1.9509130 -2.0035307 0.0265006 -0.0123448 -0.0062926
external PRESSURE = -1.9775602 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.949E+02 -.310E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 0.666E-05 -.859E-04 0.208E-03
0.537E+02 0.182E+03 0.274E+02 -.534E+02 -.179E+03 -.271E+02 -.309E+00 -.304E+01 -.269E+00 0.915E-05 -.941E-04 0.131E-03
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.245E+00 -.799E-05 -.601E-05 0.325E-04
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.267E+01 -.165E+00 0.258E+01 0.143E-03 -.722E-04 0.851E-04
0.832E+02 -.548E+02 -.885E+02 -.803E+02 0.543E+02 0.873E+02 -.285E+01 0.580E+00 0.124E+01 0.422E-03 -.152E-04 0.466E-03
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 0.854E-04 0.297E-04 0.148E-03
0.802E+02 0.546E+02 -.161E+01 -.824E+02 -.564E+02 0.184E-01 0.215E+01 0.182E+01 0.158E+01 0.132E-03 -.375E-04 0.303E-03
0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.259E+02 0.236E+02 0.138E+00 0.287E+01 -.161E+01 0.394E-04 -.184E-03 0.428E-04
-.290E+02 -.159E+03 0.262E+02 0.306E+02 0.162E+03 -.274E+02 -.167E+01 -.245E+01 0.119E+01 -.981E-03 -.436E-03 0.500E-03
-.564E+02 0.946E+02 0.745E+02 0.580E+02 -.956E+02 -.753E+02 -.163E+01 0.963E+00 0.859E+00 -.108E-02 -.155E-02 -.210E-04
0.115E+02 0.162E+03 -.748E+02 -.117E+02 -.164E+03 0.762E+02 0.212E+00 0.218E+01 -.135E+01 -.904E-03 0.328E-03 0.108E-02
-.275E+02 -.485E+02 -.469E+02 0.258E+02 0.513E+02 0.473E+02 0.175E+01 -.279E+01 -.389E+00 0.428E-03 -.364E-03 0.160E-03
-.388E+02 -.875E+02 -.565E+02 0.367E+02 0.871E+02 0.591E+02 0.206E+01 0.410E+00 -.261E+01 0.638E-05 -.619E-04 0.683E-04
-.204E+03 0.101E+03 0.504E+02 0.206E+03 -.103E+03 -.518E+02 -.195E+01 0.222E+01 0.149E+01 -.135E-03 -.224E-03 0.992E-04
0.575E+02 0.971E+02 0.866E+02 -.593E+02 -.975E+02 -.882E+02 0.182E+01 0.436E+00 0.168E+01 0.502E-03 -.276E-03 0.167E-03
0.805E+02 0.108E+03 -.993E+02 -.819E+02 -.108E+03 0.101E+03 0.148E+01 0.251E+00 -.175E+01 0.312E-03 -.137E-03 -.229E-03
-.910E+02 -.650E+02 0.260E+03 0.127E+03 0.622E+02 -.270E+03 -.360E+02 0.273E+01 0.104E+02 -.858E-04 -.163E-03 -.523E-04
0.688E+02 -.557E+02 -.104E+03 -.757E+02 0.528E+02 0.121E+03 0.687E+01 0.291E+01 -.176E+02 -.210E-03 -.322E-03 0.838E-03
0.600E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.885E+01 -.162E+01 -.570E-04 -.166E-03 -.776E-04
0.229E+03 -.228E+03 -.518E+02 -.213E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.855E+01 -.725E-04 -.293E-03 0.197E-03
-.242E+02 0.247E+02 0.290E+03 0.893E+01 -.534E+02 -.308E+03 0.153E+02 0.287E+02 0.186E+02 0.628E-03 -.154E-03 -.136E-03
-.197E+03 0.455E+02 -.832E+02 0.203E+03 -.437E+02 0.980E+02 -.537E+01 -.179E+01 -.148E+02 0.305E-03 -.521E-03 0.163E-03
-.811E+02 -.117E+03 0.249E+03 0.703E+02 0.842E+02 -.255E+03 0.108E+02 0.327E+02 0.558E+01 0.234E-03 -.858E-05 -.998E-04
-.305E+03 -.171E+03 -.278E+02 0.332E+03 0.157E+03 0.439E+01 -.263E+02 0.139E+02 0.234E+02 -.111E-03 -.488E-04 0.113E-03
-.143E+02 0.488E+02 -.595E+01 0.142E+02 -.504E+02 0.632E+01 0.106E+00 0.164E+01 -.376E+00 -.178E-02 -.746E-03 0.110E-02
0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.563E+02 0.204E+03 -.112E+01 0.153E+02 -.315E+01 -.346E-03 -.516E-03 0.438E-03
-.481E+01 -.120E+03 0.632E+02 -.886E+01 0.121E+03 -.679E+02 0.137E+02 -.152E+00 0.466E+01 0.856E-03 -.630E-03 0.550E-03
-.323E+02 0.126E+03 0.249E+00 0.313E+02 -.126E+03 0.956E-01 0.101E+01 0.650E+00 -.409E+00 0.372E-03 -.515E-03 -.708E-04
-.627E+02 0.773E+02 -.208E+03 0.493E+02 -.826E+02 0.214E+03 0.132E+02 0.524E+01 -.580E+01 0.134E-04 -.157E-03 -.239E-03
-.694E+02 0.181E+03 0.992E+02 0.556E+02 -.182E+03 -.105E+03 0.139E+02 0.125E+01 0.599E+01 -.186E-04 0.123E-03 0.119E-03
0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.427E-05 -.153E-04 0.663E-04
0.824E+01 -.737E+02 -.427E+02 -.710E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.326E-05 -.191E-04 0.608E-04
0.446E+02 -.464E+02 0.774E+02 -.507E+02 0.498E+02 -.813E+02 0.614E+01 -.336E+01 0.395E+01 0.797E-05 -.276E-04 -.125E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.152E-04 -.862E-05 0.549E-04
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.197E+01 -.675E-06 -.338E-04 0.198E-04
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.127E-05 -.271E-04 0.306E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.492E-05 -.121E-05 -.550E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.484E-05 0.195E-05 0.306E-04
0.217E+01 0.677E+02 0.277E+02 0.108E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.279E-05 -.668E-05 -.634E-06
0.635E+02 -.603E+02 0.931E+02 -.680E+02 0.643E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 -.140E-04 -.144E-04 -.385E-04
0.112E+03 0.371E+00 -.449E+02 -.120E+03 -.225E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.123E-03 -.629E-04 0.890E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.866E+00 0.286E+01 -.205E-03 -.372E-04 -.516E-04
0.700E+01 -.625E+02 -.270E+02 -.706E+01 0.650E+02 0.289E+02 0.621E-01 -.245E+01 -.189E+01 -.185E-03 -.794E-04 0.130E-03
-.154E+02 0.411E+02 -.853E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.135E-04 -.304E-03 0.139E-03
-.809E+01 0.226E+02 0.556E+02 0.821E+01 -.233E+02 -.586E+02 -.119E+00 0.729E+00 0.299E+01 -.111E-03 -.242E-03 -.212E-03
0.251E+02 0.597E+02 -.149E+01 -.271E+02 -.618E+02 0.237E+00 0.194E+01 0.205E+01 0.125E+01 -.290E-04 0.965E-04 0.174E-03
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.237E-03 0.304E-04 0.118E-03
0.853E+02 -.192E+02 -.259E+02 -.921E+02 0.214E+02 0.248E+02 0.674E+01 -.225E+01 0.113E+01 0.465E-03 -.203E-03 0.117E-03
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.829E+02 -.337E+01 -.421E+01 -.472E+01 -.307E-03 -.362E-03 -.304E-03
-.436E+02 -.386E+02 0.678E+02 0.484E+02 0.408E+02 -.727E+02 -.479E+01 -.216E+01 0.492E+01 0.594E-03 0.230E-03 -.561E-03
-.334E+01 -.540E+02 -.596E+02 0.448E+01 0.572E+02 0.659E+02 -.115E+01 -.321E+01 -.634E+01 0.128E-03 0.337E-03 0.785E-03
-.199E+02 -.101E+02 -.856E+02 0.193E+02 0.102E+02 0.909E+02 0.548E+00 -.101E+00 -.523E+01 0.190E-04 -.852E-05 0.373E-04
-.931E+02 0.162E+02 -.778E+01 0.980E+02 -.180E+02 0.693E+01 -.489E+01 0.181E+01 0.845E+00 0.179E-04 -.325E-04 0.424E-05
-.357E+02 -.623E+02 0.743E+02 0.387E+02 0.692E+02 -.772E+02 -.299E+01 -.687E+01 0.289E+01 0.763E-04 -.506E-05 -.397E-04
0.154E+02 -.372E+01 -.806E+02 -.155E+02 0.273E+01 0.859E+02 0.381E-01 0.992E+00 -.529E+01 0.480E-04 -.191E-04 0.113E-03
0.442E+02 0.251E+02 0.647E+01 -.474E+02 -.288E+02 -.879E+01 0.325E+01 0.365E+01 0.234E+01 0.177E-03 -.582E-04 0.177E-03
0.414E+02 -.641E+02 -.974E+01 -.436E+02 0.689E+02 0.896E+01 0.214E+01 -.481E+01 0.786E+00 0.814E-04 0.679E-04 0.115E-03
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.144E-04 0.672E-05 0.257E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.228E+00 -.558E+00 -.532E+01 0.139E-04 0.647E-05 0.623E-04
0.623E+02 -.143E+02 -.407E+00 -.671E+02 0.120E+02 -.697E+00 0.474E+01 0.232E+01 0.111E+01 0.179E-04 0.174E-04 0.397E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.379E-04 0.222E-04 -.599E-04
-.369E+02 -.901E+02 -.711E+02 0.373E+02 0.962E+02 0.768E+02 -.343E+00 -.605E+01 -.569E+01 -.604E-05 0.673E-04 0.103E-03
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.725E+00 0.157E+00 0.299E+01 0.443E-05 -.754E-04 0.316E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.369E-04 -.423E-04 -.255E-04
0.379E+02 0.429E+02 -.442E+00 -.405E+02 -.443E+02 0.143E+01 0.263E+01 0.134E+01 -.985E+00 0.117E-03 -.369E-04 -.268E-05
0.763E+01 0.848E+00 0.518E+02 -.818E+01 0.953E+00 -.543E+02 0.543E+00 -.179E+01 0.249E+01 0.107E-03 -.123E-03 0.534E-04
0.385E+02 -.319E+01 -.270E+02 -.408E+02 0.520E+01 0.272E+02 0.231E+01 -.201E+01 -.207E+00 0.687E-04 -.697E-04 0.312E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.402E+00 0.569E-04 0.106E-04 -.547E-04
-.274E+02 -.582E+02 -.549E+02 0.288E+02 0.652E+02 0.567E+02 -.130E+01 -.692E+01 -.169E+01 -.745E-05 -.966E-04 -.472E-04
-.753E+02 0.573E+02 -.448E+02 0.811E+02 -.616E+02 0.464E+02 -.571E+01 0.420E+01 -.151E+01 -.603E-04 0.284E-04 -.727E-04
-.699E+02 0.114E+02 0.646E+02 0.750E+02 -.991E+01 -.693E+02 -.515E+01 -.153E+01 0.476E+01 -.113E-03 -.855E-05 0.144E-03
-.347E+02 0.829E+02 -.331E+02 0.366E+02 -.882E+02 0.373E+02 -.194E+01 0.537E+01 -.430E+01 -.452E-04 0.172E-03 -.763E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.588E+02 -.323E+02 0.995E-13 -.426E-13 -.526E-12 -.393E+02 0.588E+02 0.323E+02 -.720E-03 -.823E-02 0.724E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15263 10.57497 4.64734 0.005868 -0.000351 -0.002665
7.71141 7.97120 3.91584 0.002102 -0.004820 0.002708
3.80522 9.14951 3.16663 0.000844 0.001693 0.002048
19.65347 12.74237 7.54197 0.000869 0.009605 0.003333
16.75660 11.58815 7.56293 -0.001745 0.004930 0.001911
18.15481 15.48491 7.54112 -0.003908 0.000733 -0.000232
7.77065 9.83476 4.02115 -0.016233 -0.004937 -0.015758
4.75111 10.74404 3.43306 0.000882 0.000721 0.002321
10.51549 10.81875 5.16187 -0.018090 0.007464 -0.003533
13.18953 9.52837 5.17174 0.004316 -0.010400 -0.007950
10.94676 8.47697 7.02808 0.001747 -0.010391 0.006869
18.46861 11.46575 6.82476 0.008574 -0.015884 0.014208
19.58164 14.47551 6.86970 0.003002 0.000898 0.004473
19.37864 8.41346 6.76945 0.007677 0.010646 0.035586
17.43237 6.38456 5.71244 -0.004395 0.044123 0.037039
17.27636 7.30149 8.63531 0.094280 0.042138 0.121581
8.14838 10.49559 2.55335 0.007146 -0.008507 -0.001381
8.97063 10.23938 5.08417 0.027241 0.009924 0.011578
5.48548 11.25890 2.01800 -0.007406 0.003573 -0.007822
3.69161 11.96731 3.83781 -0.003728 -0.002897 0.005652
18.39705 11.63180 5.18028 -0.010247 -0.000234 0.002043
19.06127 9.97093 7.18838 0.000021 0.009576 -0.009441
19.45255 14.25996 5.21248 -0.001037 0.003339 -0.003353
21.00990 15.30376 7.10342 -0.000910 -0.004480 -0.012729
11.55765 9.56090 5.78641 0.003232 0.005479 -0.002923
10.07111 9.23137 8.30914 0.008794 0.005395 0.006551
13.84884 11.12224 5.26403 0.008282 0.002064 -0.020325
18.01923 7.36967 7.04244 -0.014372 -0.030449 -0.065250
18.33724 7.67921 9.94141 -0.193791 -0.044156 -0.121654
18.47994 5.13067 5.15220 0.037783 -0.052618 0.007270
5.80452 10.00234 5.52438 -0.000067 0.005007 0.000507
6.38862 11.59167 5.00945 -0.001554 0.000066 -0.002264
7.38356 10.89888 2.09159 -0.003810 -0.000506 -0.002181
7.55673 7.51033 4.90284 -0.004326 -0.002683 0.004395
8.66301 7.59025 3.51443 -0.002616 0.000088 0.001187
6.90842 7.62964 3.24503 -0.003471 0.000773 -0.001329
3.01018 9.27405 2.41551 -0.001829 0.000676 -0.001278
3.33891 8.79493 4.09934 -0.004068 -0.000282 -0.000673
4.47771 8.35356 2.81238 -0.003497 -0.000572 0.000595
4.93108 11.72281 1.37067 -0.001240 -0.001896 0.004341
2.84004 11.71924 4.22847 0.002872 -0.001245 0.000786
11.00686 11.21894 3.81365 0.002490 0.001263 0.003648
10.48079 11.99599 6.07762 -0.000574 -0.003374 0.000084
13.90994 8.48013 5.96073 -0.001885 -0.001771 -0.004505
13.25304 9.18138 3.72002 -0.004461 -0.002645 0.002419
10.00268 7.49387 6.42366 0.001123 -0.001792 -0.003756
12.13057 7.79104 7.61692 0.000225 0.002987 -0.000906
9.12292 9.56134 8.14388 -0.007326 -0.003291 -0.005132
10.55061 9.84087 8.96850 -0.006660 -0.002802 -0.004252
14.53601 11.42163 4.57522 -0.004477 -0.007564 0.001734
14.02224 11.56704 6.16224 -0.005275 0.003860 0.005174
19.52979 12.77295 8.63832 0.003550 0.000705 -0.002152
20.67578 12.36808 7.35511 0.005349 0.002926 -0.003211
18.76851 12.47769 4.85194 -0.001661 0.001062 0.000310
16.75927 11.39048 8.64513 0.002941 0.002503 0.008276
16.09657 10.84800 7.08531 0.005868 -0.004631 0.010261
16.32249 12.58685 7.39788 0.002193 -0.007027 0.003496
18.13215 16.49309 7.09947 0.000651 0.003573 0.000558
18.21611 15.59556 8.63522 0.001369 0.002900 -0.000390
17.19278 15.00178 7.31304 -0.001610 0.001466 0.002047
19.69438 15.00754 4.64307 0.000847 -0.003315 0.000816
21.02089 16.00350 7.77352 -0.000632 0.010618 0.008159
19.72369 8.31205 5.31881 0.002942 -0.000807 -0.011355
20.55382 8.00593 7.59253 0.001889 0.000827 -0.005065
16.17881 5.74710 6.20682 -0.004866 -0.000568 0.001357
17.18658 7.24276 4.52057 0.000768 0.008017 -0.009256
16.16113 8.28951 8.73370 -0.005718 -0.008070 -0.003991
16.76299 5.91334 8.81518 -0.002487 -0.015970 -0.005016
18.52990 8.64947 10.16698 0.022605 0.082727 0.020301
19.14360 7.09716 10.14041 0.100775 -0.059827 0.025631
19.21950 5.35247 4.48916 -0.013133 -0.004843 0.004439
18.76697 4.37439 5.77149 -0.018013 0.031255 -0.033958
-----------------------------------------------------------------------------------
total drift: -0.012340 -0.011553 0.017777
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5103849981 eV
energy without entropy= -383.5601089743 energy(sigma->0) = -383.52695966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.242 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
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 0.152
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 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 722.831
User time (sec): 650.835
System time (sec): 71.996
Elapsed time (sec): 725.045
Maximum memory used (kb): 1304700.
Average memory used (kb): N/A
Minor page faults: 406401
Major page faults: 0
Voluntary context switches: 12570