iterations/neb0_image09_iter39_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:15:11
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 0.254 0.520 0.393- 31 1.11 32 1.14 8 1.74 7 1.75
2 0.312 0.388 0.353- 36 1.08 34 1.09 35 1.10 7 1.89
3 0.182 0.447 0.298- 37 1.10 39 1.10 38 1.11 8 1.86
4 0.748 0.686 0.418- 12 1.63
5 0.776 0.653 0.915-
6 0.556 0.773 0.412- 59 1.14 60 1.15 58 1.20
7 0.302 0.481 0.350- 17 1.68 1 1.75 2 1.89 18 1.91 9 2.57
8 0.212 0.528 0.315- 20 1.62 19 1.69 1 1.74 3 1.86
9 0.377 0.526 0.410- 42 1.40 18 1.80 7 2.57
10 0.335 0.344 0.112-
11 0.397 0.395 0.573- 26 1.64
12 0.737 0.639 0.505- 4 1.63
13 0.630 0.754 0.355- 23 1.82 24 1.93
14 0.604 0.419 0.369- 64 1.49 63 1.71 28 1.86
15 0.531 0.326 0.301- 65 1.55 66 1.57 28 1.72 30 1.73
16 0.534 0.365 0.515- 29 1.46 68 1.63 28 2.05
17 0.322 0.500 0.248- 33 1.05 7 1.68
18 0.320 0.533 0.451- 9 1.80 7 1.91
19 0.238 0.565 0.229- 40 1.03 8 1.69
20 0.176 0.582 0.351- 41 1.01 8 1.62
21 0.512 0.624 0.473-
22 0.648 0.513 0.382-
23 0.603 0.725 0.255- 61 1.13 13 1.82
24 0.660 0.840 0.351- 13 1.93
25 0.370 0.406 0.424-
26 0.384 0.442 0.659- 48 1.08 49 1.11 11 1.64
27 0.073 0.666 0.711-
28 0.548 0.381 0.382- 15 1.72 14 1.86 16 2.05
29 0.572 0.386 0.568- 69 1.07 70 1.26 16 1.46
30 0.560 0.263 0.247- 71 0.98 72 1.02 15 1.73
31 0.248 0.490 0.453- 1 1.11
32 0.270 0.569 0.417- 1 1.14
33 0.300 0.536 0.221- 50 0.59 17 1.05
34 0.306 0.363 0.416- 2 1.09
35 0.343 0.367 0.327- 2 1.10
36 0.286 0.372 0.308- 2 1.08
37 0.155 0.456 0.248- 3 1.10
38 0.166 0.433 0.362- 3 1.11
39 0.203 0.405 0.276- 3 1.10
40 0.216 0.580 0.180- 19 1.03
41 0.148 0.566 0.379- 20 1.01
42 0.381 0.539 0.319- 9 1.40
43 0.411 0.584 0.491-
44 0.500 0.591 0.326-
45 0.439 0.198 0.135-
46 0.370 0.320 0.554-
47 0.456 0.376 0.592-
48 0.355 0.471 0.644- 26 1.08
49 0.401 0.485 0.693- 26 1.11
50 0.298 0.532 0.182- 33 0.59
51 0.808 0.700 0.717-
52 0.652 0.659 0.456-
53 0.793 0.733 0.457-
54 0.529 0.607 0.271-
55 0.747 0.777 0.043-
56 0.042 0.346 0.037-
57 0.613 0.476 0.619-
58 0.552 0.828 0.380- 6 1.20
59 0.555 0.788 0.485- 6 1.14
60 0.520 0.759 0.396- 6 1.15
61 0.599 0.762 0.198- 23 1.13
62 0.651 0.843 0.443-
63 0.604 0.415 0.255- 14 1.71
64 0.642 0.393 0.423- 14 1.49
65 0.486 0.293 0.327- 15 1.55
66 0.518 0.374 0.221- 15 1.57
67 0.505 0.424 0.587-
68 0.505 0.297 0.503- 16 1.63
69 0.564 0.433 0.599- 29 1.07
70 0.604 0.361 0.612- 29 1.26
71 0.584 0.276 0.205- 30 0.98
72 0.568 0.222 0.283- 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)
0.254491650 0.520403220 0.392739480
0.312016220 0.387536870 0.352564090
0.181715820 0.447344800 0.297532070
0.747791050 0.685783200 0.418224290
0.776249630 0.652760690 0.915302630
0.556197460 0.773442200 0.411597040
0.302284030 0.481000530 0.350491040
0.211817760 0.527715870 0.314905010
0.376669920 0.525883590 0.410440200
0.334662430 0.343988400 0.112044180
0.397410250 0.395476430 0.572813120
0.736742480 0.639149210 0.504849390
0.630457610 0.754151120 0.355274300
0.604213810 0.418613220 0.368839040
0.531100720 0.325962420 0.300573590
0.534327030 0.365181060 0.514683820
0.321908080 0.500266960 0.248443320
0.320480990 0.532565280 0.450917340
0.237831440 0.565014250 0.228601260
0.176288800 0.582407350 0.350995320
0.511558410 0.623548770 0.473337780
0.647936870 0.512857690 0.382443430
0.602736590 0.724651490 0.254848460
0.660066820 0.839879770 0.351010190
0.369626590 0.405807370 0.423567320
0.384490890 0.442140120 0.659078000
0.073468860 0.665726500 0.710739040
0.548037330 0.380718240 0.382142210
0.572328190 0.386416930 0.568260480
0.560303810 0.263166780 0.246957090
0.248445260 0.490447960 0.453476660
0.270222270 0.569042040 0.416671290
0.300300840 0.535836940 0.220869150
0.306149510 0.362543990 0.415974930
0.343463500 0.366601340 0.327358210
0.285629120 0.372284520 0.307582140
0.155068440 0.455573530 0.248333490
0.165814660 0.433074150 0.361595180
0.202712000 0.404981580 0.276377380
0.215515280 0.579984760 0.180434140
0.147614950 0.566391560 0.378837870
0.380535920 0.538876820 0.318783830
0.411495980 0.584059240 0.490917220
0.499658230 0.591134510 0.326013130
0.439059510 0.197785290 0.135394600
0.369864180 0.319517130 0.554383240
0.456353780 0.376200940 0.591999170
0.354907880 0.471010200 0.643618750
0.400744060 0.484916060 0.693300450
0.297905280 0.531662540 0.182037710
0.807980570 0.700168170 0.717455690
0.651821390 0.658829020 0.456346250
0.793416850 0.733175260 0.456685130
0.528614110 0.607273990 0.271492700
0.747130700 0.777039780 0.042950020
0.042408680 0.346124240 0.037489590
0.613082570 0.476440960 0.619216890
0.552379000 0.827971840 0.379929190
0.554628320 0.788298750 0.485017290
0.519785670 0.758632710 0.396351270
0.598848840 0.761618660 0.198489130
0.651148180 0.842672150 0.443368760
0.603591720 0.415395850 0.255065460
0.641981050 0.392905950 0.423055570
0.486097100 0.293299640 0.326948800
0.517899320 0.373512010 0.221464720
0.505285350 0.423700680 0.587126540
0.505249770 0.296804950 0.502990290
0.564246000 0.433116420 0.599407750
0.603605540 0.361100690 0.612462560
0.583947130 0.275937130 0.205120400
0.567857780 0.221800070 0.283200430
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)
0.25449165 0.52040322 0.39273948
0.31201622 0.38753687 0.35256409
0.18171582 0.44734480 0.29753207
0.74779105 0.68578320 0.41822429
0.77624963 0.65276069 0.91530263
0.55619746 0.77344220 0.41159704
0.30228403 0.48100053 0.35049104
0.21181776 0.52771587 0.31490501
0.37666992 0.52588359 0.41044020
0.33466243 0.34398840 0.11204418
0.39741025 0.39547643 0.57281312
0.73674248 0.63914921 0.50484939
0.63045761 0.75415112 0.35527430
0.60421381 0.41861322 0.36883904
0.53110072 0.32596242 0.30057359
0.53432703 0.36518106 0.51468382
0.32190808 0.50026696 0.24844332
0.32048099 0.53256528 0.45091734
0.23783144 0.56501425 0.22860126
0.17628880 0.58240735 0.35099532
0.51155841 0.62354877 0.47333778
0.64793687 0.51285769 0.38244343
0.60273659 0.72465149 0.25484846
0.66006682 0.83987977 0.35101019
0.36962659 0.40580737 0.42356732
0.38449089 0.44214012 0.65907800
0.07346886 0.66572650 0.71073904
0.54803733 0.38071824 0.38214221
0.57232819 0.38641693 0.56826048
0.56030381 0.26316678 0.24695709
0.24844526 0.49044796 0.45347666
0.27022227 0.56904204 0.41667129
0.30030084 0.53583694 0.22086915
0.30614951 0.36254399 0.41597493
0.34346350 0.36660134 0.32735821
0.28562912 0.37228452 0.30758214
0.15506844 0.45557353 0.24833349
0.16581466 0.43307415 0.36159518
0.20271200 0.40498158 0.27637738
0.21551528 0.57998476 0.18043414
0.14761495 0.56639156 0.37883787
0.38053592 0.53887682 0.31878383
0.41149598 0.58405924 0.49091722
0.49965823 0.59113451 0.32601313
0.43905951 0.19778529 0.13539460
0.36986418 0.31951713 0.55438324
0.45635378 0.37620094 0.59199917
0.35490788 0.47101020 0.64361875
0.40074406 0.48491606 0.69330045
0.29790528 0.53166254 0.18203771
0.80798057 0.70016817 0.71745569
0.65182139 0.65882902 0.45634625
0.79341685 0.73317526 0.45668513
0.52861411 0.60727399 0.27149270
0.74713070 0.77703978 0.04295002
0.04240868 0.34612424 0.03748959
0.61308257 0.47644096 0.61921689
0.55237900 0.82797184 0.37992919
0.55462832 0.78829875 0.48501729
0.51978567 0.75863271 0.39635127
0.59884884 0.76161866 0.19848913
0.65114818 0.84267215 0.44336876
0.60359172 0.41539585 0.25506546
0.64198105 0.39290595 0.42305557
0.48609710 0.29329964 0.32694880
0.51789932 0.37351201 0.22146472
0.50528535 0.42370068 0.58712654
0.50524977 0.29680495 0.50299029
0.56424600 0.43311642 0.59940775
0.60360554 0.36110069 0.61246256
0.58394713 0.27593713 0.20512040
0.56785778 0.22180007 0.28320043
position of ions in cartesian coordinates (Angst):
7.63474950 10.40806440 5.89109220
9.36048660 7.75073740 5.28846135
5.45147460 8.94689600 4.46298105
22.43373150 13.71566400 6.27336435
23.28748890 13.05521380 13.72953945
16.68592380 15.46884400 6.17395560
9.06852090 9.62001060 5.25736560
6.35453280 10.55431740 4.72357515
11.30009760 10.51767180 6.15660300
10.03987290 6.87976800 1.68066270
11.92230750 7.90952860 8.59219680
22.10227440 12.78298420 7.57274085
18.91372830 15.08302240 5.32911450
18.12641430 8.37226440 5.53258560
15.93302160 6.51924840 4.50860385
16.02981090 7.30362120 7.72025730
9.65724240 10.00533920 3.72664980
9.61442970 10.65130560 6.76376010
7.13494320 11.30028500 3.42901890
5.28866400 11.64814700 5.26492980
15.34675230 12.47097540 7.10006670
19.43810610 10.25715380 5.73665145
18.08209770 14.49302980 3.82272690
19.80200460 16.79759540 5.26515285
11.08879770 8.11614740 6.35350980
11.53472670 8.84280240 9.88617000
2.20406580 13.31453000 10.66108560
16.44111990 7.61436480 5.73213315
17.16984570 7.72833860 8.52390720
16.80911430 5.26333560 3.70435635
7.45335780 9.80895920 6.80214990
8.10666810 11.38084080 6.25006935
9.00902520 10.71673880 3.31303725
9.18448530 7.25087980 6.23962395
10.30390500 7.33202680 4.91037315
8.56887360 7.44569040 4.61373210
4.65205320 9.11147060 3.72500235
4.97443980 8.66148300 5.42392770
6.08136000 8.09963160 4.14566070
6.46545840 11.59969520 2.70651210
4.42844850 11.32783120 5.68256805
11.41607760 10.77753640 4.78175745
12.34487940 11.68118480 7.36375830
14.98974690 11.82269020 4.89019695
13.17178530 3.95570580 2.03091900
11.09592540 6.39034260 8.31574860
13.69061340 7.52401880 8.87998755
10.64723640 9.42020400 9.65428125
12.02232180 9.69832120 10.39950675
8.93715840 10.63325080 2.73056565
24.23941710 14.00336340 10.76183535
19.55464170 13.17658040 6.84519375
23.80250550 14.66350520 6.85027695
15.85842330 12.14547980 4.07239050
22.41392100 15.54079560 0.64425030
1.27226040 6.92248480 0.56234385
18.39247710 9.52881920 9.28825335
16.57137000 16.55943680 5.69893785
16.63884960 15.76597500 7.27525935
15.59357010 15.17265420 5.94526905
17.96546520 15.23237320 2.97733695
19.53444540 16.85344300 6.65053140
18.10775160 8.30791700 3.82598190
19.25943150 7.85811900 6.34583355
14.58291300 5.86599280 4.90423200
15.53697960 7.47024020 3.32197080
15.15856050 8.47401360 8.80689810
15.15749310 5.93609900 7.54485435
16.92738000 8.66232840 8.99111625
18.10816620 7.22201380 9.18693840
17.51841390 5.51874260 3.07680600
17.03573340 4.43600140 4.24800645
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2383
Maximum index for augmentation-charges 1425 (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 : 321
total energy-change (2. order) : 0.1311874E+04 (-0.4239954E+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 = 10904.28154982
-Hartree energ DENC = -16671.53177713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.86925269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04472896
eigenvalues EBANDS = -969.55073146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1311.87351716 eV
energy without entropy = 1311.91824612 energy(sigma->0) = 1311.88842681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1080554E+04 (-0.1029286E+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 = 10904.28154982
-Hartree energ DENC = -16671.53177713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.86925269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02876174
eigenvalues EBANDS = -2050.12026432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.31995151 eV
energy without entropy = 231.34871325 energy(sigma->0) = 231.32953876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4895348E+03 (-0.4674537E+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 = 10904.28154982
-Hartree energ DENC = -16671.53177713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.86925269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05608675
eigenvalues EBANDS = -2539.62772822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.21483740 eV
energy without entropy = -258.15875065 energy(sigma->0) = -258.19614182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7787067E+02 (-0.7302172E+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 = 10904.28154982
-Hartree energ DENC = -16671.53177713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.86925269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00270206
eigenvalues EBANDS = -2617.55177942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.08550390 eV
energy without entropy = -336.08280184 energy(sigma->0) = -336.08460322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3307816E+01 (-0.3267019E+01)
number of electron 184.0000009 magnetization
augmentation part 7.6032666 magnetization
Broyden mixing:
rms(total) = 0.45043E+01 rms(broyden)= 0.45018E+01
rms(prec ) = 0.48516E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -16671.53177713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 402.86925269
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00583819
eigenvalues EBANDS = -2620.86813593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.39332017 eV
energy without entropy = -339.39915836 energy(sigma->0) = -339.39526623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4891215E+02 (-0.6873928E+02)
number of electron 184.0000013 magnetization
augmentation part 2.8269295 magnetization
Broyden mixing:
rms(total) = 0.58999E+01 rms(broyden)= 0.58962E+01
rms(prec ) = 0.64811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4098
0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17184.97057001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.76178381
PAW double counting = 8844.34344394 -8698.15693264
entropy T*S EENTRO = -0.08561158
eigenvalues EBANDS = -2176.72083485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.30546591 eV
energy without entropy = -388.21985433 energy(sigma->0) = -388.27692872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) : 0.7282957E+02 (-0.1374906E+02)
number of electron 183.9999967 magnetization
augmentation part 4.9049259 magnetization
Broyden mixing:
rms(total) = 0.30895E+01 rms(broyden)= 0.30865E+01
rms(prec ) = 0.34141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4253
0.4551 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17051.54495945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70984009
PAW double counting = 9608.99568115 -9461.78173145
entropy T*S EENTRO = 0.04952994
eigenvalues EBANDS = -2234.42750757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.47589188 eV
energy without entropy = -315.52542181 energy(sigma->0) = -315.49240186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1580554E+02 (-0.5439727E+01)
number of electron 184.0000009 magnetization
augmentation part 4.4624052 magnetization
Broyden mixing:
rms(total) = 0.41050E+01 rms(broyden)= 0.41022E+01
rms(prec ) = 0.46668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4150
0.5425 0.5425 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17076.77312465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.56482086
PAW double counting = 10274.73612022 -10127.36911479
entropy T*S EENTRO = 0.18185007
eigenvalues EBANDS = -2194.53416238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.67035526 eV
energy without entropy = -299.85220533 energy(sigma->0) = -299.73097195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2596724E+01 (-0.1129099E+02)
number of electron 184.0000015 magnetization
augmentation part 4.4370704 magnetization
Broyden mixing:
rms(total) = 0.32053E+01 rms(broyden)= 0.31994E+01
rms(prec ) = 0.35208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5123
1.1014 0.5557 0.2766 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17050.63380947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.70212537
PAW double counting = 10696.04972477 -10548.54639983
entropy T*S EENTRO = -0.20765801
eigenvalues EBANDS = -2218.96086958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297.07363133 eV
energy without entropy = -296.86597332 energy(sigma->0) = -297.00441199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6713847E+00 (-0.1530794E+01)
number of electron 184.0000004 magnetization
augmentation part 5.4836816 magnetization
Broyden mixing:
rms(total) = 0.27427E+01 rms(broyden)= 0.27397E+01
rms(prec ) = 0.31686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
1.1768 0.4039 0.4039 0.2086 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17066.03982240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.23718455
PAW double counting = 11825.25880951 -11677.55740973
entropy T*S EENTRO = -0.08291194
eigenvalues EBANDS = -2206.08412142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297.74501601 eV
energy without entropy = -297.66210407 energy(sigma->0) = -297.71737870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.2667534E+01 (-0.4116811E+01)
number of electron 183.9999959 magnetization
augmentation part 5.1695229 magnetization
Broyden mixing:
rms(total) = 0.23997E+01 rms(broyden)= 0.23980E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4790
1.3973 0.4739 0.4739 0.2094 0.2094 0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17085.67184396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.86587879
PAW double counting = 12077.57529020 -11930.02184891
entropy T*S EENTRO = 0.00343084
eigenvalues EBANDS = -2184.35164403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.07748165 eV
energy without entropy = -295.08091249 energy(sigma->0) = -295.07862526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4782638E+01 (-0.2290014E+01)
number of electron 184.0000009 magnetization
augmentation part 5.6025990 magnetization
Broyden mixing:
rms(total) = 0.23221E+01 rms(broyden)= 0.23205E+01
rms(prec ) = 0.26543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5219
1.6160 0.6495 0.6495 0.2257 0.2030 0.2030 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17109.49315569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 429.19056049
PAW double counting = 12578.65977434 -12431.23910572
entropy T*S EENTRO = 0.08196506
eigenvalues EBANDS = -2157.01813719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290.29484328 eV
energy without entropy = -290.37680834 energy(sigma->0) = -290.32216497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3789987E+01 (-0.3266308E+01)
number of electron 184.0000009 magnetization
augmentation part 3.6634617 magnetization
Broyden mixing:
rms(total) = 0.34489E+01 rms(broyden)= 0.34465E+01
rms(prec ) = 0.38780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4759
1.7171 0.6145 0.6145 0.2574 0.2000 0.2000 0.1046 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17156.81866691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 430.78627346
PAW double counting = 13081.65716919 -12934.45024183
entropy T*S EENTRO = 0.00109715
eigenvalues EBANDS = -2114.78371641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.08482992 eV
energy without entropy = -294.08592707 energy(sigma->0) = -294.08519564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6002751E+01 (-0.3023417E+01)
number of electron 183.9999984 magnetization
augmentation part 4.4139074 magnetization
Broyden mixing:
rms(total) = 0.25288E+01 rms(broyden)= 0.25234E+01
rms(prec ) = 0.27990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
1.9562 0.8600 0.4684 0.4684 0.2006 0.2006 0.1487 0.1001 0.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17156.63196522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 430.66734461
PAW double counting = 13198.23134931 -13050.94370761
entropy T*S EENTRO = -0.19476087
eigenvalues EBANDS = -2108.73359469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.08207905 eV
energy without entropy = -287.88731818 energy(sigma->0) = -288.01715876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2036252E+01 (-0.1087621E+01)
number of electron 184.0000010 magnetization
augmentation part 4.4942223 magnetization
Broyden mixing:
rms(total) = 0.18024E+01 rms(broyden)= 0.17971E+01
rms(prec ) = 0.20092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4697
2.0091 0.8224 0.4630 0.4630 0.2123 0.2123 0.1722 0.1722 0.1037 0.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17157.56160290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.43205133
PAW double counting = 13525.45127075 -13378.07896591
entropy T*S EENTRO = -0.31665150
eigenvalues EBANDS = -2106.49518457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286.04582738 eV
energy without entropy = -285.72917588 energy(sigma->0) = -285.94027688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6934573E+00 (-0.4473502E+00)
number of electron 183.9999996 magnetization
augmentation part 3.7950316 magnetization
Broyden mixing:
rms(total) = 0.29535E+01 rms(broyden)= 0.29522E+01
rms(prec ) = 0.33380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4413
1.9904 0.8356 0.3440 0.3440 0.3415 0.3415 0.2023 0.2023 0.1071 0.0730
0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17163.33351676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.49400437
PAW double counting = 13601.70812474 -13454.34975889
entropy T*S EENTRO = -0.07840844
eigenvalues EBANDS = -2101.70298511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286.73928468 eV
energy without entropy = -286.66087624 energy(sigma->0) = -286.71314853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1099715E+01 (-0.1273569E+01)
number of electron 184.0000009 magnetization
augmentation part 4.9065211 magnetization
Broyden mixing:
rms(total) = 0.15109E+01 rms(broyden)= 0.15069E+01
rms(prec ) = 0.17164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4752
2.0366 0.8235 0.8235 0.5059 0.5059 0.2173 0.2173 0.1645 0.1645 0.1065
0.0686 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17159.66972379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.32652359
PAW double counting = 13584.60107184 -13437.18014342
entropy T*S EENTRO = -0.21682092
eigenvalues EBANDS = -2104.02373203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.63956932 eV
energy without entropy = -285.42274840 energy(sigma->0) = -285.56729568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9084016E-01 (-0.5336145E+00)
number of electron 183.9999975 magnetization
augmentation part 5.1356921 magnetization
Broyden mixing:
rms(total) = 0.13581E+01 rms(broyden)= 0.13557E+01
rms(prec ) = 0.15499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
2.0687 1.0614 0.5588 0.5588 0.3701 0.3701 0.2234 0.2234 0.1736 0.1186
0.1091 0.0686 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17156.92760875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.32233672
PAW double counting = 13642.54267044 -13495.03425667
entropy T*S EENTRO = -0.11604844
eigenvalues EBANDS = -2106.85907788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.54872916 eV
energy without entropy = -285.43268072 energy(sigma->0) = -285.51004635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5331239E+00 (-0.3805240E+00)
number of electron 184.0000030 magnetization
augmentation part 4.9468989 magnetization
Broyden mixing:
rms(total) = 0.18591E+01 rms(broyden)= 0.18571E+01
rms(prec ) = 0.20979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
2.1389 1.1921 0.6150 0.6150 0.4260 0.4260 0.2213 0.2213 0.1576 0.1576
0.1088 0.0888 0.0682 0.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17157.82426994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.37919749
PAW double counting = 13657.38043497 -13509.86618429
entropy T*S EENTRO = -0.25883956
eigenvalues EBANDS = -2106.41544716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286.08185308 eV
energy without entropy = -285.82301351 energy(sigma->0) = -285.99557322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3660836E+00 (-0.2386231E+00)
number of electron 184.0000000 magnetization
augmentation part 5.2632284 magnetization
Broyden mixing:
rms(total) = 0.17955E+01 rms(broyden)= 0.17937E+01
rms(prec ) = 0.20395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
2.1572 1.2878 0.7088 0.6198 0.4511 0.4511 0.2347 0.2347 0.1783 0.1783
0.1263 0.1067 0.0682 0.0682 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17161.64315971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.45878860
PAW double counting = 13701.32986726 -13553.77367166
entropy T*S EENTRO = -0.14664953
eigenvalues EBANDS = -2102.46419985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.71576948 eV
energy without entropy = -285.56911995 energy(sigma->0) = -285.66688630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5387174E+00 (-0.2495993E+00)
number of electron 183.9999991 magnetization
augmentation part 4.9192175 magnetization
Broyden mixing:
rms(total) = 0.91662E+00 rms(broyden)= 0.91555E+00
rms(prec ) = 0.10469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
2.1616 1.4580 0.6768 0.6768 0.4628 0.4628 0.4080 0.2151 0.2151 0.1635
0.1375 0.1375 0.1074 0.0684 0.0684 0.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17168.32747612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.52372774
PAW double counting = 13728.42657140 -13580.86169340
entropy T*S EENTRO = -0.28392948
eigenvalues EBANDS = -2095.17750767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.17705212 eV
energy without entropy = -284.89312264 energy(sigma->0) = -285.08240896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3698630E+00 (-0.2684972E+00)
number of electron 183.9999990 magnetization
augmentation part 5.2839607 magnetization
Broyden mixing:
rms(total) = 0.15486E+01 rms(broyden)= 0.15481E+01
rms(prec ) = 0.17348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4604
2.1367 1.5150 0.7339 0.7339 0.4706 0.4706 0.4556 0.2178 0.2178 0.1507
0.1507 0.1501 0.1100 0.1019 0.0683 0.0683 0.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17167.86739730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.47269099
PAW double counting = 13723.70333906 -13576.09855715
entropy T*S EENTRO = -0.09562222
eigenvalues EBANDS = -2096.18462390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.54691510 eV
energy without entropy = -285.45129288 energy(sigma->0) = -285.51504103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1476739E+00 (-0.3862651E-01)
number of electron 183.9999998 magnetization
augmentation part 5.1632498 magnetization
Broyden mixing:
rms(total) = 0.15413E+01 rms(broyden)= 0.15408E+01
rms(prec ) = 0.17283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
2.1652 1.4600 0.8477 0.8477 0.5839 0.4713 0.4713 0.2161 0.2161 0.1758
0.1758 0.1536 0.1536 0.1050 0.1050 0.0684 0.0684 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17168.86006638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.51901816
PAW double counting = 13721.42008411 -13573.82109468
entropy T*S EENTRO = -0.16560118
eigenvalues EBANDS = -2095.01483665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.39924120 eV
energy without entropy = -285.23364003 energy(sigma->0) = -285.34404081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2233872E+00 (-0.3664812E-01)
number of electron 183.9999975 magnetization
augmentation part 4.9370082 magnetization
Broyden mixing:
rms(total) = 0.12268E+01 rms(broyden)= 0.12259E+01
rms(prec ) = 0.13741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4690
1.9905 1.9905 0.8187 0.8187 0.5871 0.4699 0.4699 0.2457 0.2457 0.2119
0.2119 0.1693 0.1370 0.1370 0.1069 0.0684 0.0684 0.0872 0.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17172.87301903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.63400312
PAW double counting = 13732.00027191 -13584.40819774
entropy T*S EENTRO = -0.22123637
eigenvalues EBANDS = -2090.83093132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.17585400 eV
energy without entropy = -284.95461764 energy(sigma->0) = -285.10210855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3266496E-02 (-0.7200768E-01)
number of electron 183.9999986 magnetization
augmentation part 5.1302877 magnetization
Broyden mixing:
rms(total) = 0.10251E+01 rms(broyden)= 0.10247E+01
rms(prec ) = 0.11549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4693
2.1610 1.8336 0.8894 0.8894 0.5209 0.5209 0.4247 0.4247 0.3202 0.2125
0.2125 0.1585 0.1585 0.1395 0.1164 0.1079 0.0684 0.0684 0.0840 0.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17173.16931635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.58059838
PAW double counting = 13725.73410191 -13578.12669170
entropy T*S EENTRO = -0.26529263
eigenvalues EBANDS = -2090.45577553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.17912050 eV
energy without entropy = -284.91382787 energy(sigma->0) = -285.09068962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4912911E-02 (-0.1826154E+00)
number of electron 184.0000023 magnetization
augmentation part 4.4767644 magnetization
Broyden mixing:
rms(total) = 0.15859E+01 rms(broyden)= 0.15841E+01
rms(prec ) = 0.17851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4659
2.1374 2.1374 0.9071 0.7260 0.5465 0.5465 0.4544 0.4544 0.2406 0.2406
0.2186 0.2186 0.1450 0.1450 0.1319 0.1260 0.1063 0.0684 0.0684 0.0881
0.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17177.36189387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.69338854
PAW double counting = 13733.35920252 -13585.76643663
entropy T*S EENTRO = -0.43950548
eigenvalues EBANDS = -2086.19204392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.18403341 eV
energy without entropy = -284.74452793 energy(sigma->0) = -285.03753159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.1821699E+00 (-0.9348021E-01)
number of electron 183.9999982 magnetization
augmentation part 4.6576494 magnetization
Broyden mixing:
rms(total) = 0.86579E+00 rms(broyden)= 0.86423E+00
rms(prec ) = 0.97749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4553
2.1630 2.1630 0.8408 0.8408 0.5443 0.5443 0.4634 0.4634 0.2455 0.2455
0.2155 0.2155 0.1534 0.1534 0.1293 0.1293 0.1063 0.0684 0.0684 0.0928
0.0928 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17177.09004049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.71387312
PAW double counting = 13728.00058233 -13580.38876143
entropy T*S EENTRO = -0.42601577
eigenvalues EBANDS = -2086.33475670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.00186352 eV
energy without entropy = -284.57584775 energy(sigma->0) = -284.85985826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7077124E-03 (-0.3141199E-01)
number of electron 183.9999998 magnetization
augmentation part 4.4833956 magnetization
Broyden mixing:
rms(total) = 0.68933E+00 rms(broyden)= 0.68898E+00
rms(prec ) = 0.76919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4578
2.1918 2.1918 0.8402 0.8402 0.5695 0.5695 0.4928 0.4928 0.2742 0.2742
0.2212 0.2212 0.2034 0.2034 0.1400 0.1400 0.1370 0.1162 0.1058 0.0684
0.0684 0.0898 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17177.72208083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.70864589
PAW double counting = 13723.53620062 -13575.91927753
entropy T*S EENTRO = -0.51537702
eigenvalues EBANDS = -2085.61393779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.00257123 eV
energy without entropy = -284.48719422 energy(sigma->0) = -284.83077889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.3502977E-01 (-0.2297980E-01)
number of electron 184.0000003 magnetization
augmentation part 4.6611406 magnetization
Broyden mixing:
rms(total) = 0.52205E+00 rms(broyden)= 0.52126E+00
rms(prec ) = 0.58717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4644
2.2274 2.2274 0.8341 0.8341 0.6230 0.6230 0.4525 0.4525 0.4010 0.4010
0.2524 0.2524 0.2107 0.2107 0.1988 0.1450 0.1382 0.1382 0.1145 0.1058
0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17177.27048257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.66867408
PAW double counting = 13713.47909348 -13565.84106396
entropy T*S EENTRO = -0.50697304
eigenvalues EBANDS = -2086.02004487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.96754146 eV
energy without entropy = -284.46056843 energy(sigma->0) = -284.79855045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1243269E-01 (-0.4279101E-02)
number of electron 183.9999998 magnetization
augmentation part 4.8071021 magnetization
Broyden mixing:
rms(total) = 0.51851E+00 rms(broyden)= 0.51823E+00
rms(prec ) = 0.58676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5108
2.5720 2.5720 1.0254 0.7266 0.7266 0.6852 0.5686 0.5686 0.4370 0.4370
0.3338 0.3338 0.2105 0.2105 0.2100 0.2100 0.1388 0.1388 0.1406 0.1152
0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17177.37813967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.64586614
PAW double counting = 13707.00326348 -13559.35500457
entropy T*S EENTRO = -0.47458693
eigenvalues EBANDS = -2085.94462804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.97997416 eV
energy without entropy = -284.50538723 energy(sigma->0) = -284.82177851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3476048E-01 (-0.6579492E-01)
number of electron 183.9999979 magnetization
augmentation part 4.7792979 magnetization
Broyden mixing:
rms(total) = 0.84350E+00 rms(broyden)= 0.84271E+00
rms(prec ) = 0.95272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5208
2.6418 2.6418 0.9577 0.9577 0.7930 0.7930 0.5658 0.5658 0.4306 0.4306
0.3580 0.3580 0.2472 0.2472 0.2092 0.2092 0.1906 0.1390 0.1390 0.1407
0.1151 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17179.26590436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.68289367
PAW double counting = 13699.05605983 -13551.40041133
entropy T*S EENTRO = -0.41529739
eigenvalues EBANDS = -2084.19533048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01473464 eV
energy without entropy = -284.59943725 energy(sigma->0) = -284.87630217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5020057E-01 (-0.1662889E-01)
number of electron 183.9999994 magnetization
augmentation part 4.7642535 magnetization
Broyden mixing:
rms(total) = 0.12981E+00 rms(broyden)= 0.12852E+00
rms(prec ) = 0.14684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5463
2.9084 2.5150 1.1771 1.1771 0.8769 0.8769 0.5278 0.5278 0.4884 0.4884
0.4180 0.4180 0.2816 0.2816 0.2101 0.2101 0.2121 0.2121 0.1389 0.1389
0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17180.57812249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.69869234
PAW double counting = 13695.34777686 -13547.69193596
entropy T*S EENTRO = -0.52440921
eigenvalues EBANDS = -2082.73979103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.96453407 eV
energy without entropy = -284.44012485 energy(sigma->0) = -284.78973100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2012640E-01 (-0.5168982E-03)
number of electron 183.9999991 magnetization
augmentation part 4.7475583 magnetization
Broyden mixing:
rms(total) = 0.15506E+00 rms(broyden)= 0.15497E+00
rms(prec ) = 0.17538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5659
3.0021 2.5189 1.7020 1.1293 0.8737 0.8737 0.5269 0.5269 0.5537 0.4244
0.4244 0.4619 0.4619 0.2833 0.2833 0.2099 0.2099 0.2285 0.2065 0.1389
0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17182.10223881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.71492524
PAW double counting = 13694.23252108 -13546.57580690
entropy T*S EENTRO = -0.51257130
eigenvalues EBANDS = -2081.26474520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.98466046 eV
energy without entropy = -284.47208916 energy(sigma->0) = -284.81380336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4706396E-02 (-0.2513723E-02)
number of electron 183.9999995 magnetization
augmentation part 4.7661554 magnetization
Broyden mixing:
rms(total) = 0.13612E+00 rms(broyden)= 0.13589E+00
rms(prec ) = 0.15565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5786
3.2797 2.4443 1.2706 1.2706 1.1188 1.1188 0.5380 0.5380 0.5771 0.5771
0.4226 0.4226 0.4165 0.4165 0.2845 0.2845 0.2099 0.2099 0.2290 0.2061
0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17182.38442095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.71423338
PAW double counting = 13693.76023517 -13546.10228545
entropy T*S EENTRO = -0.53731577
eigenvalues EBANDS = -2080.96306865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.98936686 eV
energy without entropy = -284.45205109 energy(sigma->0) = -284.81026160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4194198E-02 (-0.1517776E-02)
number of electron 183.9999995 magnetization
augmentation part 4.7298196 magnetization
Broyden mixing:
rms(total) = 0.11198E+00 rms(broyden)= 0.11190E+00
rms(prec ) = 0.12465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
3.7078 2.3817 1.7842 1.7842 0.8657 0.8657 0.6529 0.6529 0.5416 0.5416
0.4787 0.4787 0.4215 0.4215 0.3228 0.2836 0.2836 0.2099 0.2099 0.2272
0.2075 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17182.94999556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.71998044
PAW double counting = 13693.73186723 -13546.07310405
entropy T*S EENTRO = -0.54566282
eigenvalues EBANDS = -2080.39990171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.99356106 eV
energy without entropy = -284.44789824 energy(sigma->0) = -284.81167345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7621058E-02 (-0.1715137E-02)
number of electron 183.9999995 magnetization
augmentation part 4.7733757 magnetization
Broyden mixing:
rms(total) = 0.12279E+00 rms(broyden)= 0.12265E+00
rms(prec ) = 0.13935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
4.3745 2.3694 1.8865 1.8865 1.0428 1.0428 0.6561 0.6561 0.5405 0.5405
0.4911 0.4911 0.4223 0.4223 0.3639 0.3639 0.2839 0.2839 0.2099 0.2099
0.2280 0.2071 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897
0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17183.45291009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.71480187
PAW double counting = 13692.56329175 -13544.90064975
entropy T*S EENTRO = -0.53421401
eigenvalues EBANDS = -2079.91475729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.00118212 eV
energy without entropy = -284.46696810 energy(sigma->0) = -284.82311078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5931118E-02 (-0.1274396E-02)
number of electron 183.9999992 magnetization
augmentation part 4.7584361 magnetization
Broyden mixing:
rms(total) = 0.10365E+00 rms(broyden)= 0.10342E+00
rms(prec ) = 0.11910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
5.0489 2.4202 2.4202 1.2236 1.2236 0.9752 0.9752 0.6577 0.6577 0.5382
0.5382 0.4222 0.4222 0.4404 0.4404 0.3287 0.3287 0.2856 0.2856 0.2099
0.2099 0.2269 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684
0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17184.16774233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.72018436
PAW double counting = 13693.44964526 -13545.78727572
entropy T*S EENTRO = -0.53016400
eigenvalues EBANDS = -2079.21501622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.00711323 eV
energy without entropy = -284.47694923 energy(sigma->0) = -284.83039190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3661260E-02 (-0.5736381E-03)
number of electron 183.9999990 magnetization
augmentation part 4.7755445 magnetization
Broyden mixing:
rms(total) = 0.18038E+00 rms(broyden)= 0.18032E+00
rms(prec ) = 0.20393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
5.0997 2.4642 2.4642 1.2855 1.2855 1.1952 0.8711 0.6850 0.6850 0.5393
0.5393 0.4214 0.4214 0.4635 0.4635 0.4229 0.3028 0.3028 0.2862 0.2862
0.2099 0.2099 0.2269 0.2074 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684
0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17184.28390503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.71890546
PAW double counting = 13694.29383786 -13546.63100743
entropy T*S EENTRO = -0.52178014
eigenvalues EBANDS = -2079.11008063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01077449 eV
energy without entropy = -284.48899435 energy(sigma->0) = -284.83684778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1695506E-03 (-0.4288238E-03)
number of electron 183.9999993 magnetization
augmentation part 4.7448464 magnetization
Broyden mixing:
rms(total) = 0.51251E-01 rms(broyden)= 0.51118E-01
rms(prec ) = 0.58345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
5.3912 2.6377 2.3993 1.4163 1.3512 1.3512 0.7314 0.7314 0.7121 0.7121
0.5390 0.5390 0.4219 0.4219 0.4578 0.4578 0.4364 0.3123 0.3123 0.2842
0.2842 0.2099 0.2099 0.2269 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059
0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17184.83970554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.72332246
PAW double counting = 13694.86306472 -13547.20100972
entropy T*S EENTRO = -0.53279080
eigenvalues EBANDS = -2078.54674149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01060494 eV
energy without entropy = -284.47781415 energy(sigma->0) = -284.83300801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4487061E-02 (-0.2848074E-03)
number of electron 183.9999994 magnetization
augmentation part 4.7202691 magnetization
Broyden mixing:
rms(total) = 0.92879E-01 rms(broyden)= 0.92814E-01
rms(prec ) = 0.10295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
5.3589 2.6735 2.3855 1.6174 1.6174 1.2483 0.8484 0.8484 0.7507 0.5389
0.5389 0.5771 0.5771 0.4218 0.4218 0.4469 0.4469 0.3861 0.3148 0.3148
0.2837 0.2837 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152
0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.34793042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73013150
PAW double counting = 13695.21716695 -13547.55561021
entropy T*S EENTRO = -0.53748311
eigenvalues EBANDS = -2078.04462214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01509200 eV
energy without entropy = -284.47760890 energy(sigma->0) = -284.83593097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6435204E-03 (-0.4269675E-04)
number of electron 183.9999994 magnetization
augmentation part 4.7299900 magnetization
Broyden mixing:
rms(total) = 0.62352E-01 rms(broyden)= 0.62340E-01
rms(prec ) = 0.69110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
5.9782 2.7635 2.4229 2.2541 1.2352 1.2352 1.2244 0.9164 0.9164 0.7590
0.5389 0.5389 0.5639 0.5639 0.4218 0.4218 0.4369 0.4369 0.3542 0.3132
0.3132 0.2838 0.2838 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405
0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.47664016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73170451
PAW double counting = 13695.21942014 -13547.55767955
entropy T*S EENTRO = -0.53761033
eigenvalues EBANDS = -2077.91818556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01573552 eV
energy without entropy = -284.47812520 energy(sigma->0) = -284.83653208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1592881E-02 (-0.2136452E-03)
number of electron 183.9999993 magnetization
augmentation part 4.7513031 magnetization
Broyden mixing:
rms(total) = 0.38448E-01 rms(broyden)= 0.38352E-01
rms(prec ) = 0.43222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
6.2730 3.1461 2.3826 2.3826 1.2824 1.2824 1.0563 1.0563 0.8527 0.8527
0.5390 0.5390 0.6537 0.5580 0.5580 0.4219 0.4219 0.4323 0.4323 0.3563
0.3148 0.3148 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389
0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.70904752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73292388
PAW double counting = 13695.00301718 -13547.34035367
entropy T*S EENTRO = -0.53063426
eigenvalues EBANDS = -2077.69648944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01732841 eV
energy without entropy = -284.48669415 energy(sigma->0) = -284.84045032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1140647E-02 (-0.2721840E-04)
number of electron 183.9999993 magnetization
augmentation part 4.7606164 magnetization
Broyden mixing:
rms(total) = 0.47145E-01 rms(broyden)= 0.47116E-01
rms(prec ) = 0.52454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
6.6343 3.0698 2.4571 2.4571 1.3254 1.1734 1.1734 1.1684 0.9026 0.9026
0.7675 0.5390 0.5390 0.5785 0.5785 0.4219 0.4219 0.4342 0.4342 0.4534
0.3432 0.3138 0.3138 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389
0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.82185995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73388256
PAW double counting = 13694.64996936 -13546.98697870
entropy T*S EENTRO = -0.53110453
eigenvalues EBANDS = -2077.58563322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01846905 eV
energy without entropy = -284.48736453 energy(sigma->0) = -284.84143421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2091662E-03 (-0.7477111E-04)
number of electron 183.9999994 magnetization
augmentation part 4.7489869 magnetization
Broyden mixing:
rms(total) = 0.11107E-01 rms(broyden)= 0.11032E-01
rms(prec ) = 0.12321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
7.0111 2.9016 2.9016 2.4374 1.4890 1.4890 1.0385 1.0385 0.9081 0.9081
0.8692 0.7078 0.5390 0.5390 0.5810 0.5810 0.4219 0.4219 0.4333 0.4333
0.4034 0.3428 0.3140 0.3140 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073
0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.91334503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73623859
PAW double counting = 13694.74431555 -13547.08180504
entropy T*S EENTRO = -0.53374312
eigenvalues EBANDS = -2077.49359458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01867822 eV
energy without entropy = -284.48493509 energy(sigma->0) = -284.84076384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5810371E-03 (-0.2943191E-05)
number of electron 183.9999994 magnetization
augmentation part 4.7482491 magnetization
Broyden mixing:
rms(total) = 0.15017E-01 rms(broyden)= 0.15011E-01
rms(prec ) = 0.16953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
7.2895 3.4055 2.4944 2.4944 1.7481 1.7481 1.1498 1.1498 0.7941 0.7941
0.8131 0.8131 0.7146 0.5390 0.5390 0.5564 0.5564 0.4219 0.4219 0.4338
0.4338 0.3881 0.3429 0.3140 0.3140 0.2841 0.2841 0.2099 0.2099 0.2270
0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.97349791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73667322
PAW double counting = 13694.57834709 -13546.91580794
entropy T*S EENTRO = -0.53433955
eigenvalues EBANDS = -2077.43388958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01925926 eV
energy without entropy = -284.48491971 energy(sigma->0) = -284.84114607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2775076E-03 (-0.5510279E-05)
number of electron 183.9999994 magnetization
augmentation part 4.7502970 magnetization
Broyden mixing:
rms(total) = 0.78302E-02 rms(broyden)= 0.78199E-02
rms(prec ) = 0.89005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8483
7.5278 3.7764 2.5223 2.5223 1.9292 1.4403 1.4403 1.1221 1.1221 0.8580
0.8580 0.7462 0.7462 0.5390 0.5390 0.5820 0.5820 0.4219 0.4219 0.4987
0.4336 0.4336 0.3799 0.3444 0.3140 0.3140 0.2841 0.2841 0.2099 0.2099
0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897
0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.99299655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73649681
PAW double counting = 13694.48797428 -13546.82539554
entropy T*S EENTRO = -0.53343157
eigenvalues EBANDS = -2077.41543961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01953676 eV
energy without entropy = -284.48610519 energy(sigma->0) = -284.84172624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3366542E-03 (-0.2911951E-05)
number of electron 183.9999993 magnetization
augmentation part 4.7467326 magnetization
Broyden mixing:
rms(total) = 0.16130E-01 rms(broyden)= 0.16115E-01
rms(prec ) = 0.18375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
7.8571 4.0509 2.7566 2.5432 1.7517 1.7517 1.6448 1.0689 1.0689 1.0459
0.8748 0.8748 0.7497 0.7497 0.5390 0.5390 0.5742 0.5742 0.4219 0.4219
0.4330 0.4330 0.4452 0.3794 0.3438 0.3139 0.3139 0.2841 0.2841 0.2099
0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684
0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17186.02700975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73709780
PAW double counting = 13694.57129799 -13546.90891607
entropy T*S EENTRO = -0.53324254
eigenvalues EBANDS = -2077.38235628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01987342 eV
energy without entropy = -284.48663088 energy(sigma->0) = -284.84212591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1214568E-03 (-0.9819658E-06)
number of electron 183.9999993 magnetization
augmentation part 4.7466761 magnetization
Broyden mixing:
rms(total) = 0.60500E-02 rms(broyden)= 0.60458E-02
rms(prec ) = 0.68572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
8.0852 4.4090 2.5668 2.5668 1.9647 1.9647 1.2545 1.2545 1.0984 1.0984
0.8431 0.8431 0.7624 0.7624 0.5390 0.5390 0.5788 0.5788 0.4219 0.4219
0.5124 0.4333 0.4333 0.4307 0.3733 0.3451 0.3139 0.3139 0.2841 0.2841
0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684
0.0684 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17186.03083333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73672017
PAW double counting = 13694.53730207 -13546.87478593
entropy T*S EENTRO = -0.53388048
eigenvalues EBANDS = -2077.37777279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.01999487 eV
energy without entropy = -284.48611440 energy(sigma->0) = -284.84203471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7643809E-04 (-0.4894951E-06)
number of electron 183.9999994 magnetization
augmentation part 4.7479811 magnetization
Broyden mixing:
rms(total) = 0.24036E-02 rms(broyden)= 0.23885E-02
rms(prec ) = 0.27284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
8.2205 4.4618 2.5052 2.5052 2.2365 2.2365 1.3849 1.3849 0.9812 0.9812
0.9125 0.9125 0.8586 0.8586 0.5390 0.5390 0.6907 0.5839 0.5839 0.4219
0.4219 0.4792 0.4332 0.4332 0.3889 0.3666 0.3139 0.3139 0.3422 0.2841
0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.0684 0.0684
0.1059 0.1152 0.0897 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17186.02014856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73611044
PAW double counting = 13694.51534989 -13546.85273314
entropy T*S EENTRO = -0.53378047
eigenvalues EBANDS = -2077.38812489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.02007131 eV
energy without entropy = -284.48629084 energy(sigma->0) = -284.84214449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8399070E-04 (-0.3544280E-06)
number of electron 183.9999993 magnetization
augmentation part 4.7478936 magnetization
Broyden mixing:
rms(total) = 0.11875E-02 rms(broyden)= 0.11865E-02
rms(prec ) = 0.13315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
8.4367 4.5247 2.6095 2.6095 2.4168 1.8208 1.3009 1.3009 1.1774 1.1774
0.8813 0.8813 0.5733 0.5733 0.7363 0.5467 0.5467 0.5180 0.4269 0.4269
0.3542 0.3542 0.4339 0.0100 0.0307 0.0598 0.0795 0.0918 0.0918 0.1162
0.1324 0.1947 0.1947 0.2115 0.2115 0.3892 0.3189 0.3189 0.3628 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17186.01318041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73569960
PAW double counting = 13694.53236623 -13546.86969151
entropy T*S EENTRO = -0.53363359
eigenvalues EBANDS = -2077.39497103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.02015530 eV
energy without entropy = -284.48652171 energy(sigma->0) = -284.84227744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5043954E-04 (-0.2759585E-06)
number of electron 183.9999993 magnetization
augmentation part 4.7484248 magnetization
Broyden mixing:
rms(total) = 0.18359E-02 rms(broyden)= 0.18347E-02
rms(prec ) = 0.20229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
8.4993 4.7037 2.7316 2.7316 2.2774 2.0376 1.3562 1.3562 1.0649 1.0649
0.9124 0.9124 0.5790 0.5790 0.7860 0.6372 0.6372 0.4419 0.4419 0.3426
0.3426 0.0097 0.0321 0.0579 0.0816 0.0919 0.0919 0.1162 0.1323 0.1980
0.1980 0.2040 0.2040 0.4975 0.4378 0.4378 0.3201 0.3201 0.3864 0.3611
0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17186.00259506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73535245
PAW double counting = 13694.52772452 -13546.86498353
entropy T*S EENTRO = -0.53371311
eigenvalues EBANDS = -2077.40524644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.02020574 eV
energy without entropy = -284.48649264 energy(sigma->0) = -284.84230137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2222327E-04 (-0.2021397E-06)
number of electron 183.9999994 magnetization
augmentation part 4.7483343 magnetization
Broyden mixing:
rms(total) = 0.89669E-03 rms(broyden)= 0.89462E-03
rms(prec ) = 0.10213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
8.6601 5.1551 2.9688 2.9688 2.3160 1.8502 1.8502 1.2207 1.2207 1.1322
0.8850 0.8850 0.9029 0.9029 0.5723 0.5723 0.6754 0.5615 0.5615 0.4335
0.4335 0.3490 0.3490 0.0097 0.0308 0.0581 0.0813 0.0922 0.0922 0.1161
0.1326 0.2041 0.2041 0.1991 0.1991 0.4343 0.4167 0.3214 0.3214 0.3812
0.3449 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.99731093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73519325
PAW double counting = 13694.53228071 -13546.86953069
entropy T*S EENTRO = -0.53372124
eigenvalues EBANDS = -2077.41039448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.02022797 eV
energy without entropy = -284.48650673 energy(sigma->0) = -284.84232089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2900712E-04 (-0.1832027E-06)
number of electron 183.9999993 magnetization
augmentation part 4.7480911 magnetization
Broyden mixing:
rms(total) = 0.54162E-03 rms(broyden)= 0.53997E-03
rms(prec ) = 0.62204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0102
8.8052 5.4705 3.1835 2.6806 2.2885 2.1798 2.1798 1.3761 1.3761 0.9882
0.9882 0.8971 0.8971 0.5726 0.5726 0.8048 0.8048 0.7257 0.5412 0.5412
0.3556 0.3556 0.4105 0.4105 0.0098 0.0305 0.2108 0.2108 0.0578 0.0796
0.0937 0.0937 0.1158 0.1314 0.1769 0.2053 0.4416 0.4264 0.3299 0.3299
0.3830 0.3480 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.99300850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73506873
PAW double counting = 13694.53475971 -13546.87203490
entropy T*S EENTRO = -0.53367626
eigenvalues EBANDS = -2077.41462118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.02025697 eV
energy without entropy = -284.48658071 energy(sigma->0) = -284.84236489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1027366E-04 (-0.8129921E-07)
number of electron 183.9999993 magnetization
augmentation part 4.7481978 magnetization
Broyden mixing:
rms(total) = 0.38875E-03 rms(broyden)= 0.38821E-03
rms(prec ) = 0.43719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
8.8433 5.9770 3.2640 2.6689 2.6689 2.0424 2.0424 1.3552 1.3552 1.1254
1.1254 0.8755 0.8755 0.5752 0.5752 0.7867 0.7867 0.7426 0.5835 0.5569
0.5569 0.3575 0.3575 0.4108 0.4108 0.4690 0.0098 0.0304 0.2144 0.2144
0.0596 0.0764 0.0937 0.0937 0.1158 0.1323 0.1810 0.1971 0.4267 0.3822
0.3205 0.3205 0.3462 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.99012170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73504211
PAW double counting = 13694.53272379 -13546.87001614
entropy T*S EENTRO = -0.53370917
eigenvalues EBANDS = -2077.41744156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.02026725 eV
energy without entropy = -284.48655808 energy(sigma->0) = -284.84236419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5660476E-05 (-0.5837293E-07)
number of electron 183.9999993 magnetization
augmentation part 4.7481978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10904.28154982
-Hartree energ DENC = -17185.98910971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 431.73504640
PAW double counting = 13694.53423007 -13546.87153373
entropy T*S EENTRO = -0.53374223
eigenvalues EBANDS = -2077.41841912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.02027291 eV
energy without entropy = -284.48653067 energy(sigma->0) = -284.84235883
--------------------------------------------------------------------------------------------------------
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 -58.3440 2 -59.3497 3 -58.6435 4 -59.2946 5 -62.2807
6 -58.5501 7 -95.0620 8 -93.9192 9 -94.7552 10 -96.3328
11 -94.3060 12 -93.8308 13 -95.6387 14 -94.4496 15 -93.1211
16 -94.4154 17 -82.6318 18 -80.2573 19 -81.6167 20 -80.6731
21 -79.2521 22 -79.0881 23 -80.6659 24 -81.0840 25 -73.5223
26 -73.8908 27 -74.1590 28 -72.8046 29 -74.0673 30 -72.7204
31 -42.8179 32 -42.2974 33 -49.4400 34 -42.7173 35 -42.7567
36 -43.2527 37 -42.3721 38 -42.4330 39 -42.4482 40 -45.1866
41 -44.6865 42 -42.2081 43 -40.4683 44 -39.9598 45 -40.5970
46 -39.7633 47 -40.4441 48 -43.7927 49 -43.7894 50 -47.6248
51 -40.5435 52 -41.2702 53 -41.2164 54 -39.8950 55 -40.6388
56 -40.6215 57 -40.7323 58 -40.8178 59 -41.0413 60 -41.1209
61 -43.6149 62 -43.4143 63 -40.0411 64 -41.0365 65 -39.8347
66 -39.2161 67 -40.1733 68 -40.7579 69 -43.9269 70 -43.2387
71 -43.7656 72 -43.3932
E-fermi : -5.1623 XC(G=0): -1.3482 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.2296 2.00000
2 -25.7580 2.00000
3 -24.8987 2.00000
4 -23.8372 2.00000
5 -23.8246 2.00000
6 -23.1660 2.00000
7 -22.1099 2.00000
8 -21.6443 2.00000
9 -20.9406 2.00000
10 -20.2153 2.00000
11 -20.0435 2.00000
12 -19.5901 2.00000
13 -19.1505 2.00000
14 -18.2986 2.00000
15 -17.5056 2.00000
16 -16.9279 2.00000
17 -16.6031 2.00000
18 -16.5716 2.00000
19 -15.9546 2.00000
20 -15.3007 2.00000
21 -14.1813 2.00000
22 -13.4977 2.00000
23 -13.3428 2.00000
24 -13.2163 2.00000
25 -13.1942 2.00000
26 -12.8900 2.00000
27 -12.7542 2.00000
28 -12.6160 2.00000
29 -12.4064 2.00000
30 -12.1848 2.00000
31 -12.0273 2.00000
32 -11.9856 2.00000
33 -11.7533 2.00000
34 -11.7194 2.00000
35 -11.4888 2.00000
36 -11.1191 2.00000
37 -11.0144 2.00000
38 -10.7255 2.00000
39 -10.6830 2.00000
40 -10.5503 2.00000
41 -10.4673 2.00000
42 -10.3748 2.00000
43 -10.3320 2.00000
44 -10.1873 2.00000
45 -9.9584 2.00000
46 -9.8610 2.00000
47 -9.6683 2.00000
48 -9.4950 2.00000
49 -9.3829 2.00000
50 -9.1640 2.00000
51 -8.9158 2.00000
52 -8.9075 2.00000
53 -8.7846 2.00000
54 -8.7457 2.00000
55 -8.6068 2.00000
56 -8.6002 2.00000
57 -8.3610 2.00000
58 -8.2612 2.00000
59 -8.2369 2.00000
60 -8.1768 2.00000
61 -7.9894 2.00000
62 -7.9238 2.00000
63 -7.8143 2.00000
64 -7.7117 2.00000
65 -7.6504 2.00000
66 -7.5518 2.00000
67 -7.4725 2.00000
68 -7.4384 2.00000
69 -7.3614 2.00000
70 -7.2345 2.00000
71 -7.0969 2.00000
72 -7.0684 2.00000
73 -6.4653 2.00000
74 -6.3134 2.00000
75 -6.1728 2.00000
76 -6.1209 2.00000
77 -6.0108 2.00000
78 -5.8619 2.00001
79 -5.7085 2.00077
80 -5.3939 2.06941
81 -5.3712 2.05835
82 -5.3592 2.04694
83 -5.3058 1.93176
84 -5.2859 1.85596
85 -5.2693 1.77778
86 -5.2573 1.71231
87 -5.2515 1.67801
88 -5.2210 1.47417
89 -5.2137 1.41981
90 -5.2067 1.36626
91 -5.1752 1.10907
92 -5.1693 1.05926
93 -5.1687 1.05460
94 -5.1682 1.04973
95 -5.1261 0.69937
96 -5.1085 0.56303
97 -5.1023 0.51674
98 -5.0815 0.37452
99 -5.0521 0.20668
100 -4.9995 0.01290
101 -4.8074 -0.03088
102 -4.7120 -0.00653
103 -4.5105 -0.00004
104 -4.2349 -0.00000
105 -3.0468 -0.00000
106 -2.6504 -0.00000
107 -2.5016 -0.00000
108 -2.4362 -0.00000
109 -2.1117 -0.00000
110 -1.8193 -0.00000
111 -1.6114 -0.00000
112 -1.3997 -0.00000
113 -1.3660 -0.00000
114 -1.2683 -0.00000
115 -1.2559 -0.00000
116 -1.0354 -0.00000
117 -1.0214 -0.00000
118 -0.8966 -0.00000
119 -0.7236 -0.00000
120 -0.6776 -0.00000
121 -0.5828 -0.00000
122 -0.5333 -0.00000
123 -0.4506 -0.00000
124 -0.3533 -0.00000
125 -0.3416 -0.00000
126 -0.2649 -0.00000
127 -0.1532 -0.00000
128 -0.0599 -0.00000
129 0.0053 -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
10.234 13.610 -0.003 0.001 0.003 0.009 -0.003 -0.010
13.610 18.098 -0.004 0.001 0.004 0.012 -0.004 -0.013
-0.003 -0.004 -4.351 0.001 -0.000 8.510 -0.002 0.001
0.001 0.001 0.001 -4.353 0.001 -0.002 8.512 -0.002
0.003 0.004 -0.000 0.001 -4.348 0.001 -0.002 8.501
0.009 0.012 8.510 -0.002 0.001 -18.778 0.004 -0.002
-0.003 -0.004 -0.002 8.512 -0.002 0.004 -18.782 0.006
-0.010 -0.013 0.001 -0.002 8.501 -0.002 0.006 -18.759
total augmentation occupancy for first ion, spin component: 1
8.054 -3.541 -0.063 0.012 0.085 -0.013 0.004 0.020
-3.541 1.598 0.065 -0.030 -0.074 0.008 -0.003 -0.014
-0.063 0.065 1.600 -0.027 -0.003 0.139 -0.006 0.003
0.012 -0.030 -0.027 1.644 0.088 -0.006 0.144 0.005
0.085 -0.074 -0.003 0.088 1.768 0.003 0.005 0.136
-0.013 0.008 0.139 -0.006 0.003 0.012 -0.001 0.001
0.004 -0.003 -0.006 0.144 0.005 -0.001 0.013 0.000
0.020 -0.014 0.003 0.005 0.136 0.001 0.000 0.012
------------------------ 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 3071.14266 2239.95019 5593.17657 -112.39701 186.08573 726.35899
Hartree 5036.81914 4606.95120 7542.14114 -143.85777 102.17504 597.46606
E(xc) -688.39158 -689.35236 -688.62168 0.55156 -0.05340 0.56298
Local -10078.03075 -8852.16109-15083.51431 248.40347 -303.63894 -1307.96538
n-local 12.57712 2.70337 15.27108 2.38761 1.78705 4.91318
augment 0.42679 1.70464 -1.97314 0.23558 1.57107 -0.35727
Kinetic 2616.20935 2628.90447 2578.58656 -5.41087 9.63636 -10.17420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4845336 -48.5368561 -32.1710292 -10.0874298 -2.4371002 10.8043622
in kB -2.9345718 -8.6405167 -5.7270771 -1.7957613 -0.4338519 1.9233894
external PRESSURE = -5.7673885 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
-----------------------------------------------------------------------------------------------
0.136E+03 -.351E+02 -.104E+03 -.140E+03 0.381E+02 0.103E+03 0.201E+01 -.241E+01 0.139E+01 -.287E-03 0.584E-03 0.763E-03
0.781E+02 0.176E+03 0.242E+02 -.770E+02 -.176E+03 -.240E+02 -.148E+01 0.299E+00 0.369E-01 -.375E-03 -.194E-04 0.574E-03
0.171E+03 0.120E+03 0.348E+02 -.169E+03 -.118E+03 -.347E+02 -.158E+01 -.220E+01 -.313E+00 -.242E-03 0.331E-03 0.421E-03
-.113E+03 -.464E+02 0.553E+02 0.111E+03 0.462E+02 -.615E+02 0.515E+01 0.395E+01 0.506E+01 0.124E-03 0.613E-03 -.250E-03
-.488E+02 -.350E+01 -.253E+00 0.488E+02 0.161E+01 0.851E+00 0.635E-01 0.267E+01 -.836E+00 0.544E-04 -.135E-03 0.252E-03
0.106E+02 -.532E+02 -.309E+02 -.107E+02 0.519E+02 0.312E+02 -.771E+00 0.504E+01 0.558E-01 -.274E-02 -.314E-02 0.123E-02
0.471E+02 0.570E+02 -.569E+00 -.536E+02 -.578E+02 0.291E+01 0.849E+01 0.316E+00 0.125E+00 -.107E-03 0.703E-03 0.104E-02
0.142E+03 0.269E+02 0.194E+02 -.142E+03 -.292E+02 -.120E+02 -.196E+01 0.219E+01 -.767E+01 -.450E-03 0.434E-03 0.595E-03
-.146E+03 -.977E+02 -.201E+02 0.143E+03 0.995E+02 0.162E+02 0.238E+01 -.255E+01 0.968E+01 0.186E-02 0.172E-02 0.808E-03
0.202E+02 0.858E+02 0.916E+02 -.209E+02 -.855E+02 -.921E+02 0.878E+00 -.382E+00 0.662E+00 -.423E-04 0.178E-03 -.477E-04
-.213E+02 0.116E+03 -.342E+02 0.226E+02 -.116E+03 0.380E+02 -.157E+00 -.370E+01 -.753E+01 0.358E-03 0.992E-03 0.138E-03
-.745E+02 0.514E+02 -.104E+03 0.779E+02 -.452E+02 0.969E+02 -.465E+01 -.782E+01 0.963E+01 -.447E-03 -.198E-03 0.850E-03
-.870E+02 -.251E+01 -.496E+02 0.829E+02 0.268E+01 0.504E+02 0.927E+00 0.859E+00 -.190E+01 -.231E-02 -.181E-03 0.420E-03
-.132E+03 -.239E+01 0.431E+02 0.136E+03 -.383E+01 -.454E+02 -.354E+01 0.768E+01 -.199E+00 -.239E-02 -.573E-03 -.186E-03
0.348E+02 0.662E+02 0.696E+02 -.383E+02 -.652E+02 -.732E+02 0.122E+01 -.358E+00 0.131E+01 -.486E-03 0.440E-03 0.192E-03
0.689E+02 0.106E+03 -.295E+02 -.632E+02 -.105E+03 0.369E+02 -.171E+02 -.359E+01 -.160E+02 -.115E-02 0.867E-03 -.260E-03
-.113E+03 -.700E+01 0.247E+03 0.144E+03 -.812E+01 -.260E+03 -.279E+02 0.117E+02 0.151E+02 0.172E-02 0.499E-03 0.159E-02
0.275E+02 -.186E+03 -.240E+03 -.440E+02 0.195E+03 0.260E+03 0.224E+02 -.107E+02 -.225E+02 0.902E-03 0.152E-02 0.103E-02
0.865E+02 -.187E+03 0.236E+03 -.540E+02 0.192E+03 -.232E+03 -.345E+02 -.513E+01 -.547E+01 -.122E-02 0.119E-02 0.614E-03
0.280E+03 -.229E+03 -.655E+02 -.270E+03 0.264E+03 0.628E+02 -.130E+02 -.342E+02 0.348E+01 -.384E-03 0.618E-03 0.989E-03
-.224E+01 -.769E+02 -.743E+02 0.308E+01 0.773E+02 0.749E+02 -.101E+01 -.465E+00 -.788E+00 -.177E-02 0.723E-03 -.101E-03
-.179E+03 -.315E+02 0.230E+02 0.187E+03 0.392E+02 -.228E+02 -.974E+01 -.992E+01 -.106E+00 -.291E-02 0.996E-03 -.184E-03
-.245E+02 0.133E+02 0.159E+03 0.131E+02 -.420E+02 -.156E+03 0.128E+02 0.322E+02 -.475E+01 -.328E-02 -.635E-03 0.111E-02
-.150E+03 -.183E+03 0.293E+02 0.162E+03 0.199E+03 -.448E+02 -.145E+02 -.196E+02 0.208E+02 -.158E-02 0.319E-03 0.273E-03
-.780E+02 0.135E+03 -.400E+02 0.821E+02 -.143E+03 0.353E+02 -.374E+00 0.116E+02 0.724E+01 0.896E-03 0.922E-03 0.687E-03
0.274E+02 0.201E+02 -.190E+03 -.269E+02 -.332E+02 0.203E+03 -.269E+01 0.185E+02 -.100E+02 0.448E-03 0.130E-02 -.447E-03
0.507E+02 -.264E+02 -.167E+02 -.508E+02 0.264E+02 0.167E+02 0.109E+00 -.680E-01 -.323E-01 0.522E-03 0.733E-04 -.126E-03
-.220E+02 0.746E+01 0.169E+02 0.157E+02 -.128E+01 -.141E+02 0.834E+01 -.547E+01 0.123E+01 -.158E-02 0.113E-02 0.166E-03
-.159E+03 0.625E+02 -.147E+03 0.174E+03 -.610E+02 0.150E+03 -.608E+00 0.634E+00 0.789E+01 -.220E-02 -.590E-04 -.535E-03
-.599E+02 0.151E+03 0.105E+03 0.428E+02 -.152E+03 -.112E+03 0.160E+02 0.567E+00 0.815E+01 -.314E-03 0.520E-04 0.147E-03
0.474E+02 0.316E+02 -.765E+02 -.487E+02 -.341E+02 0.807E+02 0.856E+00 0.274E+01 -.446E+01 -.759E-04 0.131E-03 0.158E-03
0.161E+02 -.823E+02 -.365E+02 -.151E+02 0.857E+02 0.376E+02 -.222E+01 -.418E+01 -.178E+01 0.754E-05 0.161E-03 0.172E-03
0.227E+02 -.640E+02 0.506E+02 -.250E+02 0.727E+02 -.339E+02 0.200E+01 -.400E+01 -.472E+01 -.438E-04 0.379E-03 0.199E-03
0.360E+02 0.683E+02 -.513E+02 -.372E+02 -.712E+02 0.565E+02 0.743E+00 0.266E+01 -.504E+01 -.118E-03 -.401E-04 0.167E-03
-.326E+02 0.644E+02 0.376E+02 0.373E+02 -.664E+02 -.399E+02 -.490E+01 0.215E+01 0.167E+01 0.484E-04 -.304E-04 0.100E-03
0.549E+02 0.604E+02 0.392E+02 -.599E+02 -.624E+02 -.434E+02 0.388E+01 0.172E+01 0.335E+01 -.148E-03 -.167E-04 0.149E-03
0.763E+02 0.130E+02 0.479E+02 -.804E+02 -.125E+02 -.516E+02 0.395E+01 -.790E+00 0.362E+01 -.101E-04 0.100E-03 0.830E-04
0.623E+02 0.400E+02 -.480E+02 -.645E+02 -.414E+02 0.523E+02 0.229E+01 0.144E+01 -.451E+01 -.314E-04 0.965E-04 0.123E-03
0.991E+01 0.702E+02 0.261E+02 -.704E+01 -.743E+02 -.278E+02 -.299E+01 0.416E+01 0.153E+01 -.868E-04 0.589E-04 0.961E-04
0.711E+02 -.470E+02 0.916E+02 -.738E+02 0.486E+02 -.950E+02 0.426E+01 -.208E+01 0.480E+01 -.152E-03 0.166E-03 -.435E-04
0.112E+03 0.598E+01 -.453E+02 -.117E+03 -.740E+01 0.476E+02 0.622E+01 0.205E+01 -.306E+01 -.343E-04 0.120E-03 0.187E-03
-.338E+02 -.321E+02 0.359E+02 0.346E+02 0.334E+02 -.411E+02 -.279E+00 -.590E+00 0.364E+01 0.465E-03 0.372E-03 0.269E-03
-.108E+02 -.356E+02 -.213E+02 0.103E+02 0.345E+02 0.202E+02 -.719E+00 -.822E+00 -.829E+00 0.111E-02 0.435E-03 -.578E-04
0.916E+01 -.520E+01 0.157E+02 -.705E+01 0.607E+01 -.172E+02 0.108E+01 0.396E+00 -.113E+01 0.162E-03 0.724E-03 0.190E-02
0.384E+01 0.192E+02 0.109E+02 -.407E+01 -.190E+02 -.109E+02 -.698E-01 0.345E-01 -.131E-01 0.192E-04 -.672E-04 0.605E-04
0.172E+02 0.530E+02 -.160E+02 -.171E+02 -.526E+02 0.167E+02 0.835E+00 0.161E+01 0.487E+00 -.201E-05 0.413E-04 0.451E-04
-.125E+02 0.227E+02 -.245E+02 0.115E+02 -.223E+02 0.241E+02 -.149E+01 0.372E+00 -.303E+00 -.124E-04 0.293E-03 -.693E-04
0.633E+02 -.357E+02 -.220E+02 -.672E+02 0.375E+02 0.212E+02 0.472E+01 -.320E+01 0.118E+01 0.975E-04 0.233E-03 -.572E-04
-.247E+02 -.525E+02 -.563E+02 0.267E+02 0.540E+02 0.574E+02 -.220E+01 -.419E+01 -.261E+01 0.119E-03 0.288E-03 -.184E-03
0.107E+02 -.248E+02 0.930E+02 -.144E+02 0.228E+02 -.115E+03 0.895E+00 0.844E+00 0.655E+01 -.370E-04 0.236E-03 -.169E-03
-.151E+02 -.518E+01 -.230E+01 0.149E+02 0.499E+01 0.290E+01 -.493E-01 -.374E-01 0.564E-01 0.230E-03 0.122E-03 -.190E-03
-.136E+02 -.241E+00 -.170E+02 0.139E+02 0.906E+00 0.163E+02 0.161E+00 0.356E+00 -.195E+00 -.932E-03 0.202E-03 0.137E-03
-.399E+02 -.204E+02 -.669E+01 0.378E+02 0.190E+02 0.581E+01 -.857E+00 -.633E+00 -.288E+00 0.444E-03 0.350E-03 0.685E-04
-.687E+01 -.775E+01 0.292E+02 0.496E+01 0.702E+01 -.273E+02 -.118E+01 -.447E+00 0.996E+00 -.533E-03 0.211E-03 0.114E-02
-.130E+02 -.946E+01 0.375E+01 0.132E+02 0.894E+01 -.417E+01 0.127E-01 -.667E-01 -.599E-01 -.106E-03 0.233E-03 0.166E-03
0.107E+02 0.608E+01 0.330E+01 -.108E+02 -.608E+01 -.330E+01 0.199E-01 0.353E-02 0.759E-02 0.821E-04 0.479E-04 -.442E-04
-.298E+02 -.131E+02 -.277E+02 0.301E+02 0.135E+02 0.276E+02 -.185E+00 -.125E+00 0.248E-01 -.458E-03 0.254E-03 -.199E-04
0.159E+02 -.628E+02 0.138E+02 -.156E+02 0.650E+02 -.150E+02 0.570E+00 -.378E+01 0.159E+01 -.344E-03 -.376E-03 0.154E-03
0.512E+01 -.302E+02 -.601E+02 -.481E+01 0.307E+02 0.639E+02 0.354E+00 -.132E+01 -.469E+01 -.563E-03 -.768E-03 0.819E-04
0.532E+02 -.107E+02 0.702E+01 -.559E+02 0.853E+01 -.801E+01 0.459E+01 0.102E+01 0.825E+00 -.402E-03 -.125E-02 0.532E-03
0.469E+01 -.521E+02 0.767E+02 -.454E+01 0.524E+02 -.770E+02 0.634E+00 -.296E+01 0.365E+01 -.361E-03 -.680E-04 0.107E-03
-.108E+02 -.283E+02 -.570E+02 0.116E+02 0.286E+02 0.540E+02 0.289E+00 -.293E+00 -.204E+01 -.306E-03 0.156E-04 0.859E-04
-.274E+02 -.348E+00 0.452E+02 0.278E+02 0.469E+00 -.451E+02 0.639E-01 -.307E-01 0.210E+01 -.353E-03 -.318E-04 -.131E-03
-.565E+02 0.257E+02 -.134E+02 0.587E+02 -.270E+02 0.151E+02 -.251E+01 0.842E+00 -.171E+01 -.225E-03 -.411E-03 0.363E-04
0.309E+02 0.356E+02 0.352E+01 -.325E+02 -.364E+02 -.272E+01 0.246E+01 0.113E+01 -.534E+00 -.295E-04 0.969E-04 0.883E-04
0.841E+01 -.119E+02 0.459E+02 -.873E+01 0.128E+02 -.472E+02 0.722E+00 -.161E+01 0.197E+01 -.982E-04 0.195E-03 0.838E-04
0.844E+01 -.131E+02 -.336E+02 -.927E+01 0.128E+02 0.326E+02 0.618E+00 -.104E+01 -.108E+01 -.261E-03 0.544E-03 -.188E-03
0.121E+02 0.505E+02 -.133E+02 -.124E+02 -.512E+02 0.135E+02 0.139E+01 0.199E+01 0.348E+00 -.116E-03 0.842E-04 -.153E-04
-.445E+01 -.552E+02 -.552E+02 0.416E+01 0.592E+02 0.576E+02 0.145E+01 -.539E+01 -.262E+01 -.753E-03 0.255E-03 -.159E-03
-.620E+02 0.362E+02 -.490E+02 0.613E+02 -.357E+02 0.480E+02 -.264E+01 0.136E+01 -.196E+01 -.187E-03 -.236E-03 0.250E-04
-.695E+02 0.328E+01 0.662E+02 0.766E+02 -.825E+00 -.727E+02 -.577E+01 -.213E+01 0.533E+01 -.667E-04 -.229E-06 0.324E-05
-.292E+02 0.842E+02 -.262E+02 0.309E+02 -.904E+02 0.299E+02 -.148E+01 0.595E+01 -.384E+01 -.633E-04 -.129E-04 0.319E-04
-----------------------------------------------------------------------------------------------
0.394E+02 0.172E+02 -.100E+02 -.462E-13 0.426E-13 -.327E-12 -.394E+02 -.172E+02 0.100E+02 -.235E-01 0.144E-01 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63475 10.40806 5.89109 -1.682541 0.573929 0.733962
9.36049 7.75074 5.28846 -0.432037 -0.085249 0.195583
5.45147 8.94690 4.46298 -0.071307 -0.089174 -0.283205
22.43373 13.71566 6.27336 3.478682 3.745659 -1.172202
23.28749 13.05521 13.72954 0.015378 0.789913 -0.237949
16.68592 15.46884 6.17396 -0.871469 3.744097 0.320351
9.06852 9.62001 5.25737 1.958464 -0.439492 2.464803
6.35453 10.55432 4.72358 -1.678585 -0.101865 -0.306081
11.30010 10.51767 6.15660 -0.266557 -0.733487 5.874206
10.03987 6.87977 1.68066 0.225845 -0.139008 0.211450
11.92231 7.90953 8.59220 1.216759 -4.347983 -3.733694
22.10227 12.78298 7.57274 -1.268752 -1.644587 2.180391
18.91373 15.08302 5.32911 -3.140861 1.028162 -1.043798
18.12641 8.37226 5.53259 0.094423 1.462331 -2.533385
15.93302 6.51925 4.50860 -2.352692 0.667535 -2.281724
16.02981 7.30362 7.72026 -11.439580 -2.581926 -8.588089
9.65724 10.00534 3.72665 2.997925 -3.430023 2.567958
9.61443 10.65131 6.76376 5.818988 -1.444656 -2.416785
7.13494 11.30028 3.42902 -1.991888 0.436974 -1.779711
5.28866 11.64815 5.26493 -2.641092 0.454641 0.789424
15.34675 12.47098 7.10007 -0.175597 -0.112192 -0.196865
19.43811 10.25715 5.73665 -2.296364 -2.179775 0.019246
18.08210 14.49303 3.82273 1.405482 3.550348 -1.199785
19.80200 16.79760 5.26515 -2.623587 -3.281156 5.311054
11.08880 8.11615 6.35351 3.702031 3.810050 2.611761
11.53473 8.84280 9.88617 -2.118449 5.415927 2.418160
2.20407 13.31453 10.66109 0.012448 -0.012990 -0.004784
16.44112 7.61436 5.73213 2.047041 0.720815 4.002751
17.16985 7.72834 8.52391 13.726371 2.167058 10.736966
16.80911 5.26334 3.70436 -1.169962 -0.175246 1.742723
7.45336 9.80896 6.80215 -0.394030 0.173779 -0.214274
8.10667 11.38084 6.25007 -1.295108 -0.778481 -0.682436
9.00903 10.71674 3.31304 -0.314513 4.751277 12.022478
9.18449 7.25088 6.23962 -0.451230 -0.221732 0.164598
10.30390 7.33203 4.91037 -0.157226 0.140967 -0.537771
8.56887 7.44569 4.61373 -1.094555 -0.344425 -0.838890
4.65205 9.11147 3.72500 -0.067408 -0.284142 -0.060297
4.97444 8.66148 5.42393 0.120127 0.101880 -0.230045
6.08136 8.09963 4.14566 -0.121032 0.063567 -0.079832
6.46546 11.59970 2.70651 1.562613 -0.500289 1.381254
4.42845 11.32783 5.68257 1.412248 0.628617 -0.772348
11.41608 10.77754 4.78176 0.551921 0.638266 -1.525281
12.34488 11.68118 7.36376 -1.170524 -1.870810 -1.924643
14.98975 11.82269 4.89020 3.189115 1.266156 -2.594263
13.17179 3.95571 2.03092 -0.292850 0.276165 -0.022535
11.09593 6.39034 8.31575 0.960410 1.937351 1.126565
13.69061 7.52402 8.87999 -2.479231 0.722136 -0.760809
10.64724 9.42020 9.65428 0.831156 -1.439648 0.422264
12.02232 9.69832 10.39951 -0.159781 -2.656881 -1.430579
8.93716 10.63325 2.73057 -2.793622 -1.168808 -15.370126
24.23942 14.00336 10.76184 -0.270516 -0.226403 0.662281
19.55464 13.17658 6.84519 0.449470 1.022290 -0.908438
23.80251 14.66351 6.85028 -2.874359 -2.034014 -1.175465
15.85842 12.14548 4.07239 -3.096003 -1.169997 2.818630
22.41392 15.54080 0.64425 0.206626 -0.578649 -0.474713
1.27226 6.92248 0.56234 0.012452 0.003539 0.004661
18.39248 9.52882 9.28825 0.122792 0.301738 -0.050610
16.57137 16.55944 5.69894 0.924577 -1.639498 0.415867
16.63885 15.76598 7.27526 0.656742 -0.849730 -0.828527
15.59357 15.17265 5.94527 1.902837 -1.165996 -0.166972
17.96547 15.23237 2.97734 0.780053 -2.730979 3.341867
19.53445 16.85344 6.65053 1.123147 0.013164 -5.110165
18.10775 8.30792 3.82598 0.420089 0.091122 2.234751
19.25943 7.85812 6.34583 -0.238365 -0.455535 -0.012056
14.58291 5.86599 4.90423 0.914349 0.287452 0.257688
15.53698 7.47024 3.32197 0.397504 -0.655207 0.673725
15.15856 8.47401 8.80690 -0.211863 -1.324260 -2.173555
15.15749 5.93610 7.54485 1.092028 1.293284 0.513109
16.92738 8.66233 8.99112 1.162901 -1.398698 -0.285064
18.10817 7.22201 9.18694 -3.374948 1.929598 -2.962004
17.51841 5.51874 3.07681 1.391332 0.326154 -1.116819
17.03573 4.43600 4.24801 0.194158 -0.242948 -0.133955
-----------------------------------------------------------------------------------
total drift: -0.008796 -0.063896 0.029304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -285.0202729075 eV
energy without entropy= -284.4865306737 energy(sigma->0) = -284.84235883
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.687 1.558 0.016 2.262
2 0.681 1.491 0.021 2.193
3 0.671 1.504 0.017 2.192
4 0.788 1.094 0.007 1.889
5 0.901 0.746 0.000 1.647
6 0.667 1.318 0.015 1.999
7 0.699 0.935 0.265 1.899
8 0.689 1.031 0.365 2.085
9 0.716 0.794 0.129 1.639
10 0.943 0.486 0.000 1.430
11 0.705 0.812 0.148 1.665
12 0.880 0.745 0.085 1.710
13 0.740 0.596 0.115 1.451
14 0.696 0.767 0.116 1.579
15 0.672 0.959 0.237 1.868
16 0.717 0.962 0.285 1.965
17 1.305 2.825 0.013 4.144
18 1.293 2.779 0.007 4.079
19 1.253 2.902 0.009 4.164
20 1.245 2.943 0.010 4.198
21 1.323 2.531 0.000 3.854
22 1.315 2.563 0.001 3.879
23 1.270 2.775 0.006 4.051
24 1.304 2.637 0.004 3.944
25 1.123 1.677 0.003 2.803
26 0.980 2.166 0.013 3.158
27 1.133 1.590 0.000 2.723
28 0.993 2.056 0.006 3.055
29 1.000 2.234 0.013 3.246
30 0.973 2.239 0.015 3.228
31 0.157 0.002 0.000 0.159
32 0.147 0.002 0.000 0.150
33 0.195 0.008 0.000 0.203
34 0.162 0.002 0.000 0.165
35 0.156 0.003 0.000 0.159
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.159 0.002 0.000 0.161
39 0.161 0.002 0.000 0.163
40 0.138 0.004 0.000 0.143
41 0.143 0.005 0.000 0.148
42 0.157 0.001 0.000 0.158
43 0.110 0.000 0.000 0.110
44 0.103 0.000 0.000 0.103
45 0.100 0.000 0.000 0.100
46 0.127 0.000 0.000 0.127
47 0.118 0.000 0.000 0.118
48 0.146 0.003 0.000 0.149
49 0.136 0.003 0.000 0.139
50 0.173 0.004 0.000 0.177
51 0.098 0.000 0.000 0.098
52 0.094 0.000 0.000 0.094
53 0.096 0.000 0.000 0.097
54 0.106 0.000 0.000 0.106
55 0.097 0.000 0.000 0.097
56 0.101 0.000 0.000 0.101
57 0.105 0.000 0.000 0.105
58 0.147 0.002 0.000 0.149
59 0.155 0.002 0.000 0.156
60 0.148 0.002 0.000 0.150
61 0.118 0.003 0.000 0.121
62 0.093 0.001 0.000 0.094
63 0.128 0.000 0.000 0.128
64 0.145 0.001 0.000 0.146
65 0.144 0.001 0.000 0.144
66 0.144 0.000 0.000 0.145
67 0.126 0.000 0.000 0.126
68 0.133 0.000 0.000 0.134
69 0.141 0.004 0.000 0.145
70 0.113 0.001 0.000 0.115
71 0.171 0.005 0.000 0.176
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 34.04 49.79 1.92 85.75
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 840.087
User time (sec): 733.059
System time (sec): 107.028
Elapsed time (sec): 840.571
Maximum memory used (kb): 1342372.
Average memory used (kb): N/A
Minor page faults: 514019
Major page faults: 0
Voluntary context switches: 17331