iterations/neb0_image01_iter28_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:26:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.591 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.02 71 1.02 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.322- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.609 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.02
72 0.715 0.644 0.608- 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)
0.349261570 0.559841900 0.421599850
0.361853160 0.450869580 0.568102600
0.453580410 0.544428120 0.411137690
0.592700860 0.322789800 0.310233430
0.528645810 0.365106910 0.463797380
0.515841610 0.223044700 0.268773710
0.330191720 0.526807630 0.532659150
0.404466940 0.602015090 0.417378780
0.224922800 0.510469700 0.555291970
0.169313690 0.427499740 0.678695860
0.220925310 0.361763060 0.522756950
0.587914830 0.356373470 0.427191650
0.576741630 0.233724080 0.292346660
0.654309420 0.476247760 0.460849130
0.645223970 0.584881770 0.598298780
0.614809320 0.610902840 0.408905400
0.333477380 0.587078190 0.607936260
0.277233420 0.504951920 0.524679080
0.406140030 0.646257450 0.512599070
0.404813610 0.653181980 0.329857900
0.616516520 0.307269660 0.495270770
0.610562630 0.431377910 0.432232460
0.592093060 0.195082970 0.386587990
0.606455200 0.196660040 0.212473390
0.205317970 0.431751690 0.586783240
0.222123250 0.374362870 0.409221500
0.121806550 0.475845460 0.671548840
0.638819680 0.557280320 0.487974490
0.625980060 0.591494620 0.299455820
0.698135090 0.604746370 0.634848590
0.348827540 0.519404910 0.371574700
0.324284130 0.596944290 0.399635120
0.357250130 0.619248140 0.594834130
0.358545070 0.409858060 0.519629060
0.349217230 0.432813240 0.632630130
0.397561940 0.461900390 0.576352260
0.485374210 0.572059500 0.410424240
0.452219860 0.513788570 0.350205190
0.454535170 0.510258820 0.468590740
0.431294950 0.675789160 0.522775050
0.433135590 0.661665740 0.300791420
0.219191670 0.556142980 0.633315700
0.199436630 0.537079690 0.477562810
0.156440130 0.355781100 0.686865240
0.192379650 0.451855800 0.760541610
0.266857980 0.340064350 0.547638410
0.187796690 0.308339260 0.543091440
0.248599340 0.398193380 0.381195490
0.193653820 0.384898720 0.375161540
0.121626730 0.523470660 0.695202320
0.099149650 0.469853100 0.621776960
0.573286750 0.354557680 0.264281400
0.628034000 0.327907780 0.290641300
0.615008660 0.260146470 0.477715500
0.509513550 0.398118140 0.419276520
0.527415680 0.386516520 0.531348790
0.511855680 0.316199960 0.466102270
0.506565640 0.169919160 0.264133620
0.506560410 0.247190450 0.205412050
0.495425250 0.245913070 0.321544410
0.594812970 0.146746530 0.384286170
0.593281370 0.192724580 0.153714180
0.676332990 0.447436490 0.541517300
0.686002170 0.475800500 0.384171510
0.617761240 0.646987590 0.604861120
0.628906040 0.531841820 0.659959660
0.565088540 0.610187800 0.416616380
0.631880600 0.679712850 0.426865690
0.609464080 0.553250100 0.269182750
0.657614160 0.595170050 0.275075300
0.719443820 0.567528900 0.652493730
0.715022790 0.643752440 0.607604660
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)
0.34926157 0.55984190 0.42159985
0.36185316 0.45086958 0.56810260
0.45358041 0.54442812 0.41113769
0.59270086 0.32278980 0.31023343
0.52864581 0.36510691 0.46379738
0.51584161 0.22304470 0.26877371
0.33019172 0.52680763 0.53265915
0.40446694 0.60201509 0.41737878
0.22492280 0.51046970 0.55529197
0.16931369 0.42749974 0.67869586
0.22092531 0.36176306 0.52275695
0.58791483 0.35637347 0.42719165
0.57674163 0.23372408 0.29234666
0.65430942 0.47624776 0.46084913
0.64522397 0.58488177 0.59829878
0.61480932 0.61090284 0.40890540
0.33347738 0.58707819 0.60793626
0.27723342 0.50495192 0.52467908
0.40614003 0.64625745 0.51259907
0.40481361 0.65318198 0.32985790
0.61651652 0.30726966 0.49527077
0.61056263 0.43137791 0.43223246
0.59209306 0.19508297 0.38658799
0.60645520 0.19666004 0.21247339
0.20531797 0.43175169 0.58678324
0.22212325 0.37436287 0.40922150
0.12180655 0.47584546 0.67154884
0.63881968 0.55728032 0.48797449
0.62598006 0.59149462 0.29945582
0.69813509 0.60474637 0.63484859
0.34882754 0.51940491 0.37157470
0.32428413 0.59694429 0.39963512
0.35725013 0.61924814 0.59483413
0.35854507 0.40985806 0.51962906
0.34921723 0.43281324 0.63263013
0.39756194 0.46190039 0.57635226
0.48537421 0.57205950 0.41042424
0.45221986 0.51378857 0.35020519
0.45453517 0.51025882 0.46859074
0.43129495 0.67578916 0.52277505
0.43313559 0.66166574 0.30079142
0.21919167 0.55614298 0.63331570
0.19943663 0.53707969 0.47756281
0.15644013 0.35578110 0.68686524
0.19237965 0.45185580 0.76054161
0.26685798 0.34006435 0.54763841
0.18779669 0.30833926 0.54309144
0.24859934 0.39819338 0.38119549
0.19365382 0.38489872 0.37516154
0.12162673 0.52347066 0.69520232
0.09914965 0.46985310 0.62177696
0.57328675 0.35455768 0.26428140
0.62803400 0.32790778 0.29064130
0.61500866 0.26014647 0.47771550
0.50951355 0.39811814 0.41927652
0.52741568 0.38651652 0.53134879
0.51185568 0.31619996 0.46610227
0.50656564 0.16991916 0.26413362
0.50656041 0.24719045 0.20541205
0.49542525 0.24591307 0.32154441
0.59481297 0.14674653 0.38428617
0.59328137 0.19272458 0.15371418
0.67633299 0.44743649 0.54151730
0.68600217 0.47580050 0.38417151
0.61776124 0.64698759 0.60486112
0.62890604 0.53184182 0.65995966
0.56508854 0.61018780 0.41661638
0.63188060 0.67971285 0.42686569
0.60946408 0.55325010 0.26918275
0.65761416 0.59517005 0.27507530
0.71944382 0.56752890 0.65249373
0.71502279 0.64375244 0.60760466
position of ions in cartesian coordinates (Angst):
10.47784710 11.19683800 6.32399775
10.85559480 9.01739160 8.52153900
13.60741230 10.88856240 6.16706535
17.78102580 6.45579600 4.65350145
15.85937430 7.30213820 6.95696070
15.47524830 4.46089400 4.03160565
9.90575160 10.53615260 7.98988725
12.13400820 12.04030180 6.26068170
6.74768400 10.20939400 8.32937955
5.07941070 8.54999480 10.18043790
6.62775930 7.23526120 7.84135425
17.63744490 7.12746940 6.40787475
17.30224890 4.67448160 4.38519990
19.62928260 9.52495520 6.91273695
19.35671910 11.69763540 8.97448170
18.44427960 12.21805680 6.13358100
10.00432140 11.74156380 9.11904390
8.31700260 10.09903840 7.87018620
12.18420090 12.92514900 7.68898605
12.14440830 13.06363960 4.94786850
18.49549560 6.14539320 7.42906155
18.31687890 8.62755820 6.48348690
17.76279180 3.90165940 5.79881985
18.19365600 3.93320080 3.18710085
6.15953910 8.63503380 8.80174860
6.66369750 7.48725740 6.13832250
3.65419650 9.51690920 10.07323260
19.16459040 11.14560640 7.31961735
18.77940180 11.82989240 4.49183730
20.94405270 12.09492740 9.52272885
10.46482620 10.38809820 5.57362050
9.72852390 11.93888580 5.99452680
10.71750390 12.38496280 8.92251195
10.75635210 8.19716120 7.79443590
10.47651690 8.65626480 9.48945195
11.92685820 9.23800780 8.64528390
14.56122630 11.44119000 6.15636360
13.56659580 10.27577140 5.25307785
13.63605510 10.20517640 7.02886110
12.93884850 13.51578320 7.84162575
12.99406770 13.23331480 4.51187130
6.57575010 11.12285960 9.49973550
5.98309890 10.74159380 7.16344215
4.69320390 7.11562200 10.30297860
5.77138950 9.03711600 11.40812415
8.00573940 6.80128700 8.21457615
5.63390070 6.16678520 8.14637160
7.45798020 7.96386760 5.71793235
5.80961460 7.69797440 5.62742310
3.64880190 10.46941320 10.42803480
2.97448950 9.39706200 9.32665440
17.19860250 7.09115360 3.96422100
18.84102000 6.55815560 4.35961950
18.45025980 5.20292940 7.16573250
15.28540650 7.96236280 6.28914780
15.82247040 7.73033040 7.97023185
15.35567040 6.32399920 6.99153405
15.19696920 3.39838320 3.96200430
15.19681230 4.94380900 3.08118075
14.86275750 4.91826140 4.82316615
17.84438910 2.93493060 5.76429255
17.79844110 3.85449160 2.30571270
20.28998970 8.94872980 8.12275950
20.58006510 9.51601000 5.76257265
18.53283720 12.93975180 9.07291680
18.86718120 10.63683640 9.89939490
16.95265620 12.20375600 6.24924570
18.95641800 13.59425700 6.40298535
18.28392240 11.06500200 4.03774125
19.72842480 11.90340100 4.12612950
21.58331460 11.35057800 9.78740595
21.45068370 12.87504880 9.11406990
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1616698E+04 (-0.4227504E+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 = 14262.12871148
-Hartree energ DENC = -19780.78125089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60329718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02180250
eigenvalues EBANDS = -934.08137822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.69752924 eV
energy without entropy = 1616.71933174 energy(sigma->0) = 1616.70479674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320485E+04 (-0.1243322E+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 = 14262.12871148
-Hartree energ DENC = -19780.78125089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60329718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05099396
eigenvalues EBANDS = -2254.63903470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.21266922 eV
energy without entropy = 296.16167526 energy(sigma->0) = 296.19567123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542644E+03 (-0.6507047E+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 = 14262.12871148
-Hartree energ DENC = -19780.78125089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60329718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01590987
eigenvalues EBANDS = -2908.86831260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05169277 eV
energy without entropy = -358.06760264 energy(sigma->0) = -358.05699606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546566E+02 (-0.7516243E+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 = 14262.12871148
-Hartree energ DENC = -19780.78125089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60329718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037107
eigenvalues EBANDS = -2984.34843159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51735056 eV
energy without entropy = -433.54772164 energy(sigma->0) = -433.52747425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711889E+01 (-0.1709015E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2947043 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -19780.78125089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60329718
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058943
eigenvalues EBANDS = -2986.06053853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22923915 eV
energy without entropy = -435.25982857 energy(sigma->0) = -435.23943562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608144E+02 (-0.1504679E+02)
number of electron 183.9999971 magnetization
augmentation part 6.3964560 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20207.75246256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95226532
PAW double counting = 10126.12097859 -9980.63849831
entropy T*S EENTRO = 0.04255490
eigenvalues EBANDS = -2533.24305073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14779570 eV
energy without entropy = -389.19035061 energy(sigma->0) = -389.16198067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3528456E+01 (-0.1238110E+01)
number of electron 183.9999971 magnetization
augmentation part 6.1027413 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20347.90978595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17209447
PAW double counting = 15028.39501311 -14883.63145239
entropy T*S EENTRO = 0.04324114
eigenvalues EBANDS = -2397.05886733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61933987 eV
energy without entropy = -385.66258101 energy(sigma->0) = -385.63375359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1455324E+01 (-0.2426098E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1983198 magnetization
Broyden mixing:
rms(total) = 0.42968E+00 rms(broyden)= 0.42962E+00
rms(prec ) = 0.44837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.2704 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20418.92292800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18851807
PAW double counting = 17252.84841356 -17108.29560476
entropy T*S EENTRO = 0.02771949
eigenvalues EBANDS = -2328.38055110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16401566 eV
energy without entropy = -384.19173515 energy(sigma->0) = -384.17325549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5679785E+00 (-0.6925437E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1695906 magnetization
Broyden mixing:
rms(total) = 0.10198E+00 rms(broyden)= 0.10188E+00
rms(prec ) = 0.12136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
2.2882 1.0035 1.0035 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20499.19936503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38459126
PAW double counting = 18927.23970304 -18782.98856964
entropy T*S EENTRO = 0.02700012
eigenvalues EBANDS = -2251.42981402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59603719 eV
energy without entropy = -383.62303732 energy(sigma->0) = -383.60503724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6446845E-01 (-0.1318113E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1566401 magnetization
Broyden mixing:
rms(total) = 0.72758E-01 rms(broyden)= 0.72706E-01
rms(prec ) = 0.88765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.2304 1.4364 1.0514 1.0514 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20518.91511159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94361306
PAW double counting = 18999.71068345 -18855.41881995
entropy T*S EENTRO = 0.04096379
eigenvalues EBANDS = -2232.26331459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53156875 eV
energy without entropy = -383.57253253 energy(sigma->0) = -383.54522334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2376948E-01 (-0.2486959E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1562429 magnetization
Broyden mixing:
rms(total) = 0.49778E-01 rms(broyden)= 0.49739E-01
rms(prec ) = 0.64966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.1940 1.6652 1.2213 1.2213 1.0020 0.7044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20532.37513278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19409446
PAW double counting = 18990.67705405 -18846.32085614
entropy T*S EENTRO = 0.04205983
eigenvalues EBANDS = -2219.09543577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50779926 eV
energy without entropy = -383.54985909 energy(sigma->0) = -383.52181921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1244213E-01 (-0.6660538E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1548313 magnetization
Broyden mixing:
rms(total) = 0.62810E-01 rms(broyden)= 0.62625E-01
rms(prec ) = 0.75629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.2008 2.2008 1.1157 1.1157 0.9654 0.9654 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20549.36570783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53159746
PAW double counting = 18990.01805103 -18845.61506206
entropy T*S EENTRO = 0.04140836
eigenvalues EBANDS = -2202.47606118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49535714 eV
energy without entropy = -383.53676549 energy(sigma->0) = -383.50915992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.7093172E-02 (-0.8584467E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1528927 magnetization
Broyden mixing:
rms(total) = 0.37794E-01 rms(broyden)= 0.37429E-01
rms(prec ) = 0.47915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.6723 2.6723 1.0981 1.0981 0.8631 0.8946 0.8946 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20557.81770238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68015816
PAW double counting = 18978.21196022 -18833.78869958
entropy T*S EENTRO = 0.04289403
eigenvalues EBANDS = -2194.18729148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48826396 eV
energy without entropy = -383.53115799 energy(sigma->0) = -383.50256197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.9369000E-03 (-0.5246791E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1516733 magnetization
Broyden mixing:
rms(total) = 0.43265E-01 rms(broyden)= 0.43099E-01
rms(prec ) = 0.49888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.6935 2.6935 0.9806 0.9806 1.1059 1.1059 0.9019 0.3065 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20571.20885617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88992814
PAW double counting = 18956.46876376 -18812.00725944
entropy T*S EENTRO = 0.04061444
eigenvalues EBANDS = -2181.04093488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48732706 eV
energy without entropy = -383.52794150 energy(sigma->0) = -383.50086521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1447038E-02 (-0.1755357E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1501563 magnetization
Broyden mixing:
rms(total) = 0.19565E-01 rms(broyden)= 0.19493E-01
rms(prec ) = 0.26203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
3.2127 2.5309 1.2367 1.2367 1.0361 1.0361 0.7920 0.7920 0.3230 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20574.76832166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93700868
PAW double counting = 18953.65209594 -18809.19036488
entropy T*S EENTRO = 0.04003974
eigenvalues EBANDS = -2177.52964901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48877410 eV
energy without entropy = -383.52881385 energy(sigma->0) = -383.50212068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1064641E-01 (-0.6142931E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1493461 magnetization
Broyden mixing:
rms(total) = 0.16876E-01 rms(broyden)= 0.16767E-01
rms(prec ) = 0.21425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
3.5448 2.5218 1.5057 1.5057 1.0296 1.0296 0.8534 0.8579 0.8579 0.3192
0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20583.20172229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02947246
PAW double counting = 18938.85950558 -18794.39081262
entropy T*S EENTRO = 0.04081339
eigenvalues EBANDS = -2169.20709411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49942051 eV
energy without entropy = -383.54023390 energy(sigma->0) = -383.51302497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1297214E-01 (-0.2958785E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1488060 magnetization
Broyden mixing:
rms(total) = 0.96992E-02 rms(broyden)= 0.96450E-02
rms(prec ) = 0.12695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
4.5174 2.3540 2.3540 1.1662 1.1662 1.1480 1.1480 0.7990 0.7990 0.7867
0.3181 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20590.13000236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07762510
PAW double counting = 18929.06653059 -18784.59618459
entropy T*S EENTRO = 0.03947428
eigenvalues EBANDS = -2162.34025275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51239265 eV
energy without entropy = -383.55186693 energy(sigma->0) = -383.52555075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1006431E-01 (-0.1989570E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1494307 magnetization
Broyden mixing:
rms(total) = 0.79344E-02 rms(broyden)= 0.79309E-02
rms(prec ) = 0.95960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
5.2694 2.4800 2.4800 1.2472 1.2472 1.0985 1.0985 0.8548 0.8548 0.9360
0.8504 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20595.43945563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10707563
PAW double counting = 18923.48765804 -18779.01362153
entropy T*S EENTRO = 0.03935986
eigenvalues EBANDS = -2157.07389040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52245696 eV
energy without entropy = -383.56181682 energy(sigma->0) = -383.53557691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7658587E-02 (-0.6978196E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1491087 magnetization
Broyden mixing:
rms(total) = 0.35339E-02 rms(broyden)= 0.35131E-02
rms(prec ) = 0.46683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
5.9695 2.8079 2.4892 1.4746 1.4746 1.2427 1.0901 1.0901 0.8611 0.8611
0.8108 0.8108 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20597.67796885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11154237
PAW double counting = 18923.69763034 -18779.22367274
entropy T*S EENTRO = 0.03957777
eigenvalues EBANDS = -2154.84764151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53011555 eV
energy without entropy = -383.56969331 energy(sigma->0) = -383.54330813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8226001E-02 (-0.4812607E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1487839 magnetization
Broyden mixing:
rms(total) = 0.37020E-02 rms(broyden)= 0.36891E-02
rms(prec ) = 0.43618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
6.7331 3.1475 2.3880 1.7424 1.3118 1.3118 1.0266 1.0266 0.9860 0.9860
0.8659 0.8659 0.7880 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20598.94288474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10407987
PAW double counting = 18930.47361788 -18785.99950920
entropy T*S EENTRO = 0.03971660
eigenvalues EBANDS = -2153.58377904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53834155 eV
energy without entropy = -383.57805815 energy(sigma->0) = -383.55158042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3225048E-02 (-0.1250845E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1487815 magnetization
Broyden mixing:
rms(total) = 0.20174E-02 rms(broyden)= 0.20160E-02
rms(prec ) = 0.24711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
7.3423 3.5965 2.2329 2.2329 1.3993 1.3993 1.1407 1.1407 1.0758 1.0758
0.8556 0.8556 0.8471 0.8471 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.40366407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09821226
PAW double counting = 18931.28567546 -18786.81061375
entropy T*S EENTRO = 0.03959049
eigenvalues EBANDS = -2153.12118406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54156660 eV
energy without entropy = -383.58115708 energy(sigma->0) = -383.55476342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3348479E-02 (-0.2225856E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1488987 magnetization
Broyden mixing:
rms(total) = 0.89740E-03 rms(broyden)= 0.89164E-03
rms(prec ) = 0.11220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
7.6358 3.9865 2.4164 2.4164 1.4730 1.4730 1.0743 1.0743 1.0932 1.0932
0.8592 0.8592 0.9126 0.8249 0.8249 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.59946324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09013716
PAW double counting = 18931.70990578 -18787.23431259
entropy T*S EENTRO = 0.03949527
eigenvalues EBANDS = -2152.92109453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54491507 eV
energy without entropy = -383.58441035 energy(sigma->0) = -383.55808017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9598966E-03 (-0.4092154E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1488428 magnetization
Broyden mixing:
rms(total) = 0.10523E-02 rms(broyden)= 0.10495E-02
rms(prec ) = 0.11993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
8.1356 4.4425 2.6106 2.6106 1.5590 1.5590 1.2305 1.2305 1.1457 1.1457
0.8669 0.8669 0.9718 0.8717 0.8717 0.8012 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.68112648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08981282
PAW double counting = 18932.31355708 -18787.83806662
entropy T*S EENTRO = 0.03944164
eigenvalues EBANDS = -2152.83991050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54587497 eV
energy without entropy = -383.58531662 energy(sigma->0) = -383.55902219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6555233E-03 (-0.3198720E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1487761 magnetization
Broyden mixing:
rms(total) = 0.69847E-03 rms(broyden)= 0.69821E-03
rms(prec ) = 0.79750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7412
8.2557 4.8527 2.6142 2.6142 1.6791 1.1984 1.1984 1.2570 1.2570 1.0180
1.0180 1.0540 1.0540 0.8687 0.8687 0.8190 0.8190 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.70697647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08878732
PAW double counting = 18932.03153773 -18787.55600365
entropy T*S EENTRO = 0.03946047
eigenvalues EBANDS = -2152.81375298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54653049 eV
energy without entropy = -383.58599097 energy(sigma->0) = -383.55968398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1955754E-03 (-0.6100098E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487578 magnetization
Broyden mixing:
rms(total) = 0.36766E-03 rms(broyden)= 0.36658E-03
rms(prec ) = 0.43808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7746
8.5220 5.0919 2.6818 2.6818 1.3053 1.3053 1.6255 1.6255 1.1612 1.1612
1.2250 1.2250 0.8638 0.8638 0.9541 0.8684 0.8684 0.8259 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.72329337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08918985
PAW double counting = 18931.97661930 -18787.50126118
entropy T*S EENTRO = 0.03947472
eigenvalues EBANDS = -2152.79787247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54672607 eV
energy without entropy = -383.58620079 energy(sigma->0) = -383.55988431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1818639E-03 (-0.8009646E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487762 magnetization
Broyden mixing:
rms(total) = 0.22769E-03 rms(broyden)= 0.22677E-03
rms(prec ) = 0.27283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
8.6220 5.4190 3.0269 2.4974 1.9333 1.9333 1.1728 1.1728 1.1296 1.1296
1.2047 1.2047 1.1336 0.8647 0.8647 0.8781 0.8781 0.8485 0.8485 0.3185
0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.72458085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08883005
PAW double counting = 18931.43697745 -18786.96162471
entropy T*S EENTRO = 0.03948007
eigenvalues EBANDS = -2152.79640702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54690793 eV
energy without entropy = -383.58638800 energy(sigma->0) = -383.56006796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7946649E-04 (-0.2391006E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487772 magnetization
Broyden mixing:
rms(total) = 0.17916E-03 rms(broyden)= 0.17884E-03
rms(prec ) = 0.21036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7754
8.6815 5.5144 3.0870 2.4958 2.1489 1.2762 1.2762 1.4595 1.4595 1.2557
1.2557 1.1625 1.1625 0.8659 0.8659 0.9218 0.9218 0.8779 0.8779 0.8553
0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.72799143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08893918
PAW double counting = 18931.34053005 -18786.86519739
entropy T*S EENTRO = 0.03948490
eigenvalues EBANDS = -2152.79316980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54698740 eV
energy without entropy = -383.58647230 energy(sigma->0) = -383.56014903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4088601E-04 (-0.1780012E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487704 magnetization
Broyden mixing:
rms(total) = 0.16137E-03 rms(broyden)= 0.16129E-03
rms(prec ) = 0.18388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
8.8434 5.9064 3.5753 2.4065 2.2784 2.2784 1.1847 1.1847 1.4095 1.4095
1.1520 1.1520 1.2188 1.2188 0.8659 0.8659 0.9298 0.9298 0.8949 0.8949
0.8311 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.72811478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08894914
PAW double counting = 18931.32145860 -18786.84616010
entropy T*S EENTRO = 0.03948292
eigenvalues EBANDS = -2152.79306115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54702829 eV
energy without entropy = -383.58651121 energy(sigma->0) = -383.56018926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4440140E-04 (-0.1663213E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1487735 magnetization
Broyden mixing:
rms(total) = 0.12332E-03 rms(broyden)= 0.12325E-03
rms(prec ) = 0.13407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
8.9170 6.1003 3.8709 2.6182 2.6182 1.9385 1.1658 1.1658 1.3154 1.3154
0.3185 0.3185 1.1482 1.1482 1.1455 1.1455 1.1861 1.1861 0.8653 0.8653
0.8783 0.8783 0.8403 0.8403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.72915129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08891032
PAW double counting = 18931.27587786 -18786.80057107
entropy T*S EENTRO = 0.03947629
eigenvalues EBANDS = -2152.79203188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54707269 eV
energy without entropy = -383.58654897 energy(sigma->0) = -383.56023145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8362902E-05 (-0.5018825E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1487735 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.12871148
-Hartree energ DENC = -20599.72889806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08892818
PAW double counting = 18931.30105453 -18786.82575733
entropy T*S EENTRO = 0.03947538
eigenvalues EBANDS = -2152.79230083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54708105 eV
energy without entropy = -383.58655643 energy(sigma->0) = -383.56023951
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6095 2 -57.5278 3 -57.9235 4 -57.7023 5 -57.6294
6 -58.0363 7 -93.1754 8 -93.4827 9 -93.2719 10 -92.9891
11 -92.9459 12 -93.2407 13 -93.6018 14 -93.2794 15 -93.0171
16 -93.1475 17 -79.4756 18 -79.9067 19 -80.4118 20 -80.1745
21 -79.5561 22 -79.9171 23 -80.5149 24 -80.2907 25 -72.1497
26 -72.3374 27 -72.4774 28 -72.1385 29 -72.6343 30 -72.3727
31 -41.7123 32 -41.6330 33 -43.5287 34 -41.3384 35 -41.2852
36 -41.3713 37 -41.7148 38 -41.7319 39 -41.6850 40 -44.7645
41 -44.5977 42 -40.0287 43 -39.9309 44 -39.9932 45 -39.9891
46 -39.9026 47 -39.9797 48 -43.0514 49 -43.0688 50 -43.1736
51 -43.1911 52 -41.8286 53 -41.7308 54 -43.6313 55 -41.4547
56 -41.3914 57 -41.4680 58 -41.8211 59 -41.8714 60 -41.8037
61 -44.8259 62 -44.7269 63 -40.0422 64 -40.0066 65 -40.0828
66 -40.0519 67 -40.1031 68 -40.1290 69 -43.3239 70 -43.2941
71 -43.1093 72 -43.1253
E-fermi : -5.3256 XC(G=0): -1.0459 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0743 2.00000
2 -24.9263 2.00000
3 -24.5081 2.00000
4 -24.4226 2.00000
5 -24.2552 2.00000
6 -24.2019 2.00000
7 -23.7270 2.00000
8 -23.6783 2.00000
9 -20.8115 2.00000
10 -20.6636 2.00000
11 -20.5355 2.00000
12 -20.4799 2.00000
13 -19.7884 2.00000
14 -19.7099 2.00000
15 -17.3285 2.00000
16 -17.2206 2.00000
17 -16.8313 2.00000
18 -16.7377 2.00000
19 -16.4338 2.00000
20 -16.3527 2.00000
21 -13.7422 2.00000
22 -13.7307 2.00000
23 -13.4607 2.00000
24 -13.3364 2.00000
25 -13.0038 2.00000
26 -12.9561 2.00000
27 -12.5425 2.00000
28 -12.4230 2.00000
29 -12.4024 2.00000
30 -12.3227 2.00000
31 -11.8178 2.00000
32 -11.7483 2.00000
33 -11.7115 2.00000
34 -11.5922 2.00000
35 -11.5192 2.00000
36 -11.4651 2.00000
37 -10.7158 2.00000
38 -10.6227 2.00000
39 -10.3186 2.00000
40 -10.2227 2.00000
41 -10.0330 2.00000
42 -9.9832 2.00000
43 -9.8840 2.00000
44 -9.8024 2.00000
45 -9.7944 2.00000
46 -9.7721 2.00000
47 -9.7002 2.00000
48 -9.6205 2.00000
49 -9.5586 2.00000
50 -9.4976 2.00000
51 -9.3723 2.00000
52 -9.3277 2.00000
53 -9.2851 2.00000
54 -9.1734 2.00000
55 -9.1650 2.00000
56 -9.1069 2.00000
57 -8.8393 2.00000
58 -8.8027 2.00000
59 -8.7485 2.00000
60 -8.7107 2.00000
61 -8.6273 2.00000
62 -8.4817 2.00000
63 -8.3102 2.00000
64 -8.2512 2.00000
65 -8.2158 2.00000
66 -8.1425 2.00000
67 -8.0290 2.00000
68 -8.0213 2.00000
69 -7.8578 2.00000
70 -7.7919 2.00000
71 -7.7343 2.00000
72 -7.5507 2.00000
73 -7.4804 2.00000
74 -7.3899 2.00000
75 -7.3131 2.00000
76 -7.2423 2.00000
77 -7.2069 2.00000
78 -7.1157 2.00000
79 -7.0934 2.00000
80 -7.0071 2.00000
81 -6.8822 2.00000
82 -6.8431 2.00000
83 -6.7215 2.00000
84 -6.6683 2.00000
85 -6.2520 2.00000
86 -6.2412 2.00000
87 -6.0447 2.00000
88 -6.0297 2.00001
89 -5.8067 2.00350
90 -5.5521 2.06795
91 -5.5083 2.02735
92 -5.4605 1.90119
93 -0.9371 -0.00000
94 -0.7472 -0.00000
95 -0.5327 -0.00000
96 -0.4590 -0.00000
97 -0.2934 -0.00000
98 -0.2680 -0.00000
99 -0.1165 -0.00000
100 -0.0639 -0.00000
101 0.0288 0.00000
102 0.1937 0.00000
103 0.2227 0.00000
104 0.2428 0.00000
105 0.2927 0.00000
106 0.3474 0.00000
107 0.3916 0.00000
108 0.4309 0.00000
109 0.4647 0.00000
110 0.4741 0.00000
111 0.5224 0.00000
112 0.5843 0.00000
113 0.5997 0.00000
114 0.6592 0.00000
115 0.7057 0.00000
116 0.7154 0.00000
117 0.7414 0.00000
118 0.7705 0.00000
119 0.8014 0.00000
120 0.8235 0.00000
121 0.8475 0.00000
122 0.8720 0.00000
123 0.9162 0.00000
124 0.9211 0.00000
125 0.9910 0.00000
126 1.0146 0.00000
127 1.0591 0.00000
128 1.0648 0.00000
129 1.0885 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.019 -0.193 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.013 0.155 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 2997.96915 5397.62408 5866.52302 960.45995 1029.14539 -825.66416
Hartree 5089.26648 7419.18404 8091.26869 727.79992 866.72609 -786.32555
E(xc) -724.00961 -723.56159 -724.01590 0.72190 0.40422 0.00841
Local -10068.31703-14779.08428-15962.06230 -1645.90528 -1882.91820 1624.42463
n-local -63.50050 -63.56600 -66.49828 0.23116 0.55067 1.12941
augment 10.08630 9.31036 11.92835 -2.12473 -0.59670 -0.49197
Kinetic 2734.06928 2716.17851 2758.71835 -41.10813 -13.09283 -13.04298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6731922 -11.1521288 -11.3753237 0.0747870 0.2186542 0.0377897
in kB -2.0780582 -1.9852987 -2.0250317 0.0133136 0.0389248 0.0067273
external PRESSURE = -2.0294629 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
-----------------------------------------------------------------------------------------------
0.821E+02 -.149E+02 0.117E+03 -.807E+02 0.147E+02 -.113E+03 -.134E+01 0.178E+00 -.337E+01 0.399E-05 -.100E-03 0.367E-04
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0.264E+02 -.304E+02 0.111E+01 -.294E+02 0.304E+02 -.864E+00 0.300E+01 0.197E-01 -.243E+00 -.587E-04 0.805E-05 -.337E-04
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0.211E+02 0.339E+02 0.654E+02 -.246E+02 -.392E+02 -.686E+02 0.355E+01 0.532E+01 0.325E+01 -.680E-04 -.318E-04 -.630E-04
-.881E+02 -.241E+02 0.531E+02 0.947E+02 0.246E+02 -.557E+02 -.662E+01 -.599E+00 0.262E+01 0.135E-04 0.275E-05 -.437E-04
-.774E+02 0.423E+02 -.377E+02 0.820E+02 -.476E+02 0.397E+02 -.451E+01 0.526E+01 -.199E+01 0.121E-03 -.188E-03 0.147E-04
-.665E+02 -.725E+02 0.139E+02 0.701E+02 0.781E+02 -.167E+02 -.357E+01 -.559E+01 0.281E+01 0.887E-04 0.144E-03 -.131E-03
-----------------------------------------------------------------------------------------------
-.428E+02 0.224E+02 0.930E+02 0.270E-12 0.284E-12 0.888E-13 0.428E+02 -.223E+02 -.930E+02 -.271E-02 -.244E-02 -.886E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47785 11.19684 6.32400 0.003575 -0.004547 0.002690
10.85559 9.01739 8.52154 0.003101 -0.000073 -0.000810
13.60741 10.88856 6.16707 0.008508 0.000445 -0.003682
17.78103 6.45580 4.65350 0.005830 0.009567 -0.003122
15.85937 7.30214 6.95696 0.004308 0.005471 -0.001376
15.47525 4.46089 4.03161 0.004178 0.002008 0.003760
9.90575 10.53615 7.98989 -0.039972 -0.013885 -0.000408
12.13401 12.04030 6.26068 -0.008573 -0.001351 0.006101
6.74768 10.20939 8.32938 -0.043172 -0.003520 0.010262
5.07941 8.54999 10.18044 0.003793 0.004108 -0.010963
6.62776 7.23526 7.84135 -0.008695 0.011086 -0.002457
17.63744 7.12747 6.40787 -0.009638 -0.034021 0.008533
17.30225 4.67448 4.38520 0.002452 -0.013066 -0.002281
19.62928 9.52496 6.91274 0.003501 -0.029596 0.018532
19.35672 11.69764 8.97448 0.116269 0.034303 0.077878
18.44428 12.21806 6.13358 -0.015668 0.006914 0.118908
10.00432 11.74156 9.11904 0.013798 0.009872 -0.003855
8.31700 10.09904 7.87019 0.069164 0.007156 -0.012026
12.18420 12.92515 7.68899 0.008270 0.000998 0.004514
12.14441 13.06364 4.94787 0.013669 0.008917 -0.002502
18.49550 6.14539 7.42906 -0.006565 0.012224 -0.005060
18.31688 8.62756 6.48349 0.021724 0.037256 0.001324
17.76279 3.90166 5.79882 0.001690 0.005562 -0.003769
18.19366 3.93320 3.18710 -0.000925 0.004541 0.010132
6.15954 8.63503 8.80175 0.002618 0.000571 -0.001859
6.66370 7.48726 6.13832 0.006706 0.000765 0.001071
3.65420 9.51691 10.07323 0.005102 0.005466 0.010979
19.16459 11.14561 7.31962 -0.027788 0.004377 -0.072550
18.77940 11.82989 4.49184 0.086108 -0.056803 -0.126606
20.94405 12.09493 9.52273 -0.160344 -0.032428 -0.000372
10.46483 10.38810 5.57362 0.000308 -0.002504 -0.000614
9.72852 11.93889 5.99453 -0.002764 -0.001427 -0.001552
10.71750 12.38496 8.92251 -0.010982 -0.011432 0.003164
10.75635 8.19716 7.79444 -0.001247 -0.004245 0.000400
10.47652 8.65626 9.48945 -0.001645 -0.001218 0.002418
11.92686 9.23801 8.64528 -0.001896 -0.000274 -0.000697
14.56123 11.44119 6.15636 -0.005194 -0.000219 0.000927
13.56660 10.27577 5.25308 0.001626 -0.000022 -0.000510
13.63606 10.20518 7.02886 -0.003149 0.001877 -0.000428
12.93885 13.51578 7.84163 -0.012324 -0.003319 -0.002150
12.99407 13.23331 4.51187 -0.014002 -0.003028 0.002758
6.57575 11.12286 9.49974 -0.001455 -0.000925 -0.004289
5.98310 10.74159 7.16344 -0.000513 -0.000981 0.001312
4.69320 7.11562 10.30298 0.001093 0.001975 0.005107
5.77139 9.03712 11.40812 0.004043 0.003508 0.004324
8.00574 6.80129 8.21458 -0.001315 -0.001202 -0.004644
5.63390 6.16679 8.14637 0.001768 0.000163 -0.003078
7.45798 7.96387 5.71793 -0.005418 0.000044 0.000846
5.80961 7.69797 5.62742 -0.003761 0.006030 -0.003201
3.64880 10.46941 10.42803 0.004108 -0.000185 -0.001406
2.97449 9.39706 9.32665 -0.003238 -0.000608 -0.002758
17.19860 7.09115 3.96422 0.000620 0.000395 -0.001308
18.84102 6.55816 4.35962 -0.003746 -0.000377 0.001112
18.45026 5.20293 7.16573 -0.000408 -0.001663 -0.002872
15.28541 7.96236 6.28915 -0.001350 0.004583 -0.001553
15.82247 7.73033 7.97023 -0.001364 0.000132 -0.001046
15.35567 6.32400 6.99153 -0.002752 -0.000394 -0.003999
15.19697 3.39838 3.96200 0.002188 -0.005314 0.002903
15.19681 4.94381 3.08118 -0.002458 -0.002301 0.003065
14.86276 4.91826 4.82317 -0.000279 -0.003593 0.003474
17.84439 2.93493 5.76429 0.008011 0.000541 -0.002308
17.79844 3.85449 2.30571 -0.000889 0.001822 -0.005535
20.28999 8.94873 8.12276 -0.004016 0.005487 -0.014469
20.58007 9.51601 5.76257 -0.000515 0.002068 -0.005805
18.53284 12.93975 9.07292 -0.004506 0.000691 -0.005010
18.86718 10.63684 9.89939 -0.001629 -0.003096 -0.008682
16.95266 12.20376 6.24925 0.000843 0.000885 -0.000236
18.95642 13.59426 6.40299 0.001041 -0.001003 -0.009360
18.28392 11.06500 4.03774 0.007758 0.034824 0.010932
19.72842 11.90340 4.12613 -0.079892 -0.011210 0.032480
21.58331 11.35058 9.78741 0.037099 -0.035287 0.011486
21.45068 12.87505 9.11407 0.039175 0.048489 -0.020187
-----------------------------------------------------------------------------------
total drift: 0.000359 0.028865 0.002027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5470810502 eV
energy without entropy= -383.5865564262 energy(sigma->0) = -383.56023951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.947
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.962 2.238 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.236 0.014 3.212
30 0.963 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 286.484
User time (sec): 281.950
System time (sec): 4.535
Elapsed time (sec): 286.775
Maximum memory used (kb): 2894560.
Average memory used (kb): N/A
Minor page faults: 241675
Major page faults: 0
Voluntary context switches: 4272