./iterations/neb0_image09_iter23_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:00:23
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.639 0.642 0.472- 53 1.10 52 1.10 12 1.85 13 1.85
5 0.546 0.585 0.485- 56 1.09 55 1.09 57 1.10 12 1.85
6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.456 0.472 0.371- 45 1.50 44 1.51 27 1.72 25 1.74
11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.600 0.578 0.427- 22 1.64 21 1.66 4 1.85 5 1.85
13 0.634 0.728 0.427- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.562 0.323 0.351- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.290 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 7 1.65 9 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.317- 54 0.98 12 1.66
22 0.617 0.502 0.448- 14 1.64 12 1.64
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.443- 62 0.97 13 1.66
25 0.403 0.474 0.416- 10 1.74 9 1.75 11 1.75
26 0.354 0.458 0.585- 48 1.02 49 1.02 11 1.72
27 0.471 0.555 0.366- 50 1.01 51 1.02 10 1.72
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 70 1.02 69 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.113 0.582 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.51
45 0.460 0.452 0.274- 10 1.50
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.499 0.566 0.333- 27 1.01
51 0.473 0.577 0.427- 27 1.02
52 0.632 0.642 0.545- 4 1.10
53 0.672 0.623 0.460- 4 1.10
54 0.606 0.627 0.293- 21 0.98
55 0.543 0.575 0.556- 5 1.09
56 0.531 0.542 0.453- 5 1.09
57 0.528 0.631 0.466- 5 1.10
58 0.586 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.49
64 0.666 0.404 0.476- 14 1.49
65 0.521 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 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)
0.223847590 0.525275700 0.340204970
0.275842810 0.395109880 0.291432730
0.145626390 0.454032090 0.241476340
0.638615100 0.641833130 0.472439850
0.545807090 0.585429590 0.484632330
0.586424150 0.777548770 0.472264980
0.277802830 0.488336750 0.298457660
0.177191980 0.533744660 0.259259620
0.368977840 0.537740490 0.374062480
0.456001860 0.472034890 0.370591720
0.383223610 0.419734190 0.499667510
0.600145290 0.578147510 0.426846750
0.634211800 0.727651880 0.427293150
0.627281430 0.423629890 0.420806300
0.562309760 0.322602180 0.350518770
0.557275970 0.368423870 0.545767590
0.290358380 0.521281100 0.200542540
0.317500000 0.508802530 0.369508740
0.201673030 0.559764420 0.165036000
0.141798590 0.594815110 0.286219670
0.593773130 0.585371450 0.317374780
0.617096020 0.501655260 0.448464980
0.629748550 0.716313050 0.317007330
0.681666560 0.768938170 0.443093190
0.402623430 0.473701440 0.416399560
0.354395330 0.458263940 0.584640730
0.470540370 0.554900680 0.365630070
0.581824060 0.371914350 0.439165070
0.592656810 0.387286350 0.632332170
0.597287180 0.259934440 0.313106470
0.212259760 0.496656010 0.398695600
0.231719980 0.576101180 0.364387670
0.264857950 0.541484250 0.169844370
0.270678450 0.372091060 0.357258960
0.307555530 0.376042720 0.264673300
0.249066350 0.378012010 0.246735760
0.119106830 0.460241180 0.191435650
0.130095660 0.436317720 0.303686300
0.168027490 0.414213460 0.217890180
0.183143530 0.582721850 0.121752420
0.113425350 0.582444580 0.312327260
0.385301340 0.557295270 0.284363760
0.368207740 0.596276910 0.435604470
0.482133880 0.422756190 0.425991710
0.460159570 0.452240400 0.274453340
0.352008960 0.370841880 0.458943170
0.423117600 0.386076890 0.538128420
0.322804620 0.474620640 0.573407670
0.370485030 0.488605810 0.628483380
0.499069970 0.566104160 0.333247380
0.472824890 0.576662390 0.427149870
0.632329760 0.641893940 0.544828600
0.672288390 0.622650800 0.460220790
0.606373210 0.626961970 0.293347160
0.543218570 0.575443950 0.556139410
0.531051640 0.541758130 0.453243900
0.527628580 0.630990120 0.465567010
0.585668810 0.828000380 0.442871020
0.588448650 0.783174670 0.545199610
0.554311450 0.753541070 0.457120940
0.637660420 0.753772880 0.279096270
0.681936880 0.803772350 0.487898450
0.638681490 0.419038880 0.324114480
0.666401960 0.403733750 0.475776600
0.520549030 0.290661230 0.383389420
0.554102850 0.365548070 0.271152120
0.520314380 0.417980960 0.553179260
0.539929980 0.299092120 0.557302770
0.598918180 0.435868350 0.647547790
0.619561330 0.358213430 0.645883450
0.621912200 0.271063230 0.268873130
0.606812670 0.222118400 0.354351260
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)
0.22384759 0.52527570 0.34020497
0.27584281 0.39510988 0.29143273
0.14562639 0.45403209 0.24147634
0.63861510 0.64183313 0.47243985
0.54580709 0.58542959 0.48463233
0.58642415 0.77754877 0.47226498
0.27780283 0.48833675 0.29845766
0.17719198 0.53374466 0.25925962
0.36897784 0.53774049 0.37406248
0.45600186 0.47203489 0.37059172
0.38322361 0.41973419 0.49966751
0.60014529 0.57814751 0.42684675
0.63421180 0.72765188 0.42729315
0.62728143 0.42362989 0.42080630
0.56230976 0.32260218 0.35051877
0.55727597 0.36842387 0.54576759
0.29035838 0.52128110 0.20054254
0.31750000 0.50880253 0.36950874
0.20167303 0.55976442 0.16503600
0.14179859 0.59481511 0.28621967
0.59377313 0.58537145 0.31737478
0.61709602 0.50165526 0.44846498
0.62974855 0.71631305 0.31700733
0.68166656 0.76893817 0.44309319
0.40262343 0.47370144 0.41639956
0.35439533 0.45826394 0.58464073
0.47054037 0.55490068 0.36563007
0.58182406 0.37191435 0.43916507
0.59265681 0.38728635 0.63233217
0.59728718 0.25993444 0.31310647
0.21225976 0.49665601 0.39869560
0.23171998 0.57610118 0.36438767
0.26485795 0.54148425 0.16984437
0.27067845 0.37209106 0.35725896
0.30755553 0.37604272 0.26467330
0.24906635 0.37801201 0.24673576
0.11910683 0.46024118 0.19143565
0.13009566 0.43631772 0.30368630
0.16802749 0.41421346 0.21789018
0.18314353 0.58272185 0.12175242
0.11342535 0.58244458 0.31232726
0.38530134 0.55729527 0.28436376
0.36820774 0.59627691 0.43560447
0.48213388 0.42275619 0.42599171
0.46015957 0.45224040 0.27445334
0.35200896 0.37084188 0.45894317
0.42311760 0.38607689 0.53812842
0.32280462 0.47462064 0.57340767
0.37048503 0.48860581 0.62848338
0.49906997 0.56610416 0.33324738
0.47282489 0.57666239 0.42714987
0.63232976 0.64189394 0.54482860
0.67228839 0.62265080 0.46022079
0.60637321 0.62696197 0.29334716
0.54321857 0.57544395 0.55613941
0.53105164 0.54175813 0.45324390
0.52762858 0.63099012 0.46556701
0.58566881 0.82800038 0.44287102
0.58844865 0.78317467 0.54519961
0.55431145 0.75354107 0.45712094
0.63766042 0.75377288 0.27909627
0.68193688 0.80377235 0.48789845
0.63868149 0.41903888 0.32411448
0.66640196 0.40373375 0.47577660
0.52054903 0.29066123 0.38338942
0.55410285 0.36554807 0.27115212
0.52031438 0.41798096 0.55317926
0.53992998 0.29909212 0.55730277
0.59891818 0.43586835 0.64754779
0.61956133 0.35821343 0.64588345
0.62191220 0.27106323 0.26887313
0.60681267 0.22211840 0.35435126
position of ions in cartesian coordinates (Angst):
6.71542770 10.50551400 5.10307455
8.27528430 7.90219760 4.37149095
4.36879170 9.08064180 3.62214510
19.15845300 12.83666260 7.08659775
16.37421270 11.70859180 7.26948495
17.59272450 15.55097540 7.08397470
8.33408490 9.76673500 4.47686490
5.31575940 10.67489320 3.88889430
11.06933520 10.75480980 5.61093720
13.68005580 9.44069780 5.55887580
11.49670830 8.39468380 7.49501265
18.00435870 11.56295020 6.40270125
19.02635400 14.55303760 6.40939725
18.81844290 8.47259780 6.31209450
16.86929280 6.45204360 5.25778155
16.71827910 7.36847740 8.18651385
8.71075140 10.42562200 3.00813810
9.52500000 10.17605060 5.54263110
6.05019090 11.19528840 2.47554000
4.25395770 11.89630220 4.29329505
17.81319390 11.70742900 4.76062170
18.51288060 10.03310520 6.72697470
18.89245650 14.32626100 4.75510995
20.44999680 15.37876340 6.64639785
12.07870290 9.47402880 6.24599340
10.63185990 9.16527880 8.76961095
14.11621110 11.09801360 5.48445105
17.45472180 7.43828700 6.58747605
17.77970430 7.74572700 9.48498255
17.91861540 5.19868880 4.69659705
6.36779280 9.93312020 5.98043400
6.95159940 11.52202360 5.46581505
7.94573850 10.82968500 2.54766555
8.12035350 7.44182120 5.35888440
9.22666590 7.52085440 3.97009950
7.47199050 7.56024020 3.70103640
3.57320490 9.20482360 2.87153475
3.90286980 8.72635440 4.55529450
5.04082470 8.28426920 3.26835270
5.49430590 11.65443700 1.82628630
3.40276050 11.64889160 4.68490890
11.55904020 11.14590540 4.26545640
11.04623220 11.92553820 6.53406705
14.46401640 8.45512380 6.38987565
13.80478710 9.04480800 4.11680010
10.56026880 7.41683760 6.88414755
12.69352800 7.72153780 8.07192630
9.68413860 9.49241280 8.60111505
11.11455090 9.77211620 9.42725070
14.97209910 11.32208320 4.99871070
14.18474670 11.53324780 6.40724805
18.96989280 12.83787880 8.17242900
20.16865170 12.45301600 6.90331185
18.19119630 12.53923940 4.40020740
16.29655710 11.50887900 8.34209115
15.93154920 10.83516260 6.79865850
15.82885740 12.61980240 6.98350515
17.57006430 16.56000760 6.64306530
17.65345950 15.66349340 8.17799415
16.62934350 15.07082140 6.85681410
19.12981260 15.07545760 4.18644405
20.45810640 16.07544700 7.31847675
19.16044470 8.38077760 4.86171720
19.99205880 8.07467500 7.13664900
15.61647090 5.81322460 5.75084130
16.62308550 7.31096140 4.06728180
15.60943140 8.35961920 8.29768890
16.19789940 5.98184240 8.35954155
17.96754540 8.71736700 9.71321685
18.58683990 7.16426860 9.68825175
18.65736600 5.42126460 4.03309695
18.20438010 4.44236800 5.31526890
--------------------------------------------------------------------------------------------------------
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 563046. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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 2413
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1453758E+04 (-0.4427020E+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 = 15578.74992464
-Hartree energ DENC = -21090.21376256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80772242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00014052
eigenvalues EBANDS = -1105.43603239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.75794481 eV
energy without entropy = 1453.75780429 energy(sigma->0) = 1453.75789797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222288E+04 (-0.1147830E+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 = 15578.74992464
-Hartree energ DENC = -21090.21376256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80772242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03800542
eigenvalues EBANDS = -2327.76141724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.47042486 eV
energy without entropy = 231.43241945 energy(sigma->0) = 231.45775639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5935299E+03 (-0.5895587E+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 = 15578.74992464
-Hartree energ DENC = -21090.21376256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80772242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02799257
eigenvalues EBANDS = -2921.28134531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.05951606 eV
energy without entropy = -362.08750863 energy(sigma->0) = -362.06884692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7065784E+02 (-0.7037173E+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 = 15578.74992464
-Hartree energ DENC = -21090.21376256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80772242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02975888
eigenvalues EBANDS = -2991.94095590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.71736034 eV
energy without entropy = -432.74711922 energy(sigma->0) = -432.72727997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1579185E+01 (-0.1576340E+01)
number of electron 183.9999925 magnetization
augmentation part 8.2857398 magnetization
Broyden mixing:
rms(total) = 0.42751E+01 rms(broyden)= 0.42727E+01
rms(prec ) = 0.44347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21090.21376256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80772242
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03001902
eigenvalues EBANDS = -2993.52040117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.29654547 eV
energy without entropy = -434.32656449 energy(sigma->0) = -434.30655181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586978E+02 (-0.1484508E+02)
number of electron 183.9999944 magnetization
augmentation part 6.3873180 magnetization
Broyden mixing:
rms(total) = 0.20881E+01 rms(broyden)= 0.20874E+01
rms(prec ) = 0.21261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21518.42416028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.01229989
PAW double counting = 10159.46666352 -10013.98903613
entropy T*S EENTRO = 0.03429710
eigenvalues EBANDS = -2539.51845574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42676140 eV
energy without entropy = -388.46105850 energy(sigma->0) = -388.43819377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456116E+01 (-0.1287058E+01)
number of electron 183.9999946 magnetization
augmentation part 6.1002412 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21661.52492306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.15026694
PAW double counting = 15116.00388123 -14971.25617702
entropy T*S EENTRO = 0.01934486
eigenvalues EBANDS = -2400.35466826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97064508 eV
energy without entropy = -384.98998993 energy(sigma->0) = -384.97709336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1463993E+01 (-0.1835120E+00)
number of electron 183.9999946 magnetization
augmentation part 6.1918735 magnetization
Broyden mixing:
rms(total) = 0.42931E+00 rms(broyden)= 0.42925E+00
rms(prec ) = 0.44909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.2689 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21736.48996761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.13463478
PAW double counting = 17381.66408869 -17237.13695297
entropy T*S EENTRO = 0.04784494
eigenvalues EBANDS = -2327.71792979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50665171 eV
energy without entropy = -383.55449665 energy(sigma->0) = -383.52260002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5295590E+00 (-0.1473868E+00)
number of electron 183.9999946 magnetization
augmentation part 6.1686979 magnetization
Broyden mixing:
rms(total) = 0.11108E+00 rms(broyden)= 0.11092E+00
rms(prec ) = 0.13138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.3320 1.0680 1.0680 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21820.78860082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21245991
PAW double counting = 19049.92383808 -18905.69787145
entropy T*S EENTRO = 0.02745803
eigenvalues EBANDS = -2246.64600668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97709269 eV
energy without entropy = -383.00455072 energy(sigma->0) = -382.98624536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6954535E-01 (-0.1617452E-01)
number of electron 183.9999946 magnetization
augmentation part 6.1578708 magnetization
Broyden mixing:
rms(total) = 0.86331E-01 rms(broyden)= 0.86286E-01
rms(prec ) = 0.10277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
2.2906 1.2023 0.8724 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21840.72606651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78501748
PAW double counting = 19158.58321619 -19014.34259722
entropy T*S EENTRO = 0.03415527
eigenvalues EBANDS = -2227.23290280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90754734 eV
energy without entropy = -382.94170261 energy(sigma->0) = -382.91893243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3224267E-01 (-0.7347609E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1538838 magnetization
Broyden mixing:
rms(total) = 0.69821E-01 rms(broyden)= 0.69758E-01
rms(prec ) = 0.86724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.2246 1.4236 1.1590 1.1590 0.9179 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21852.72915331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96090865
PAW double counting = 19145.15873728 -19000.86864897
entropy T*S EENTRO = 0.04681390
eigenvalues EBANDS = -2215.43559246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87530467 eV
energy without entropy = -382.92211857 energy(sigma->0) = -382.89090930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1139758E-01 (-0.1515301E-01)
number of electron 183.9999946 magnetization
augmentation part 6.1537304 magnetization
Broyden mixing:
rms(total) = 0.10291E+00 rms(broyden)= 0.10268E+00
rms(prec ) = 0.11704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.0759 2.0759 1.0749 1.0749 0.7419 0.7419 0.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21867.82907950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19579241
PAW double counting = 19133.46299144 -18989.12291449
entropy T*S EENTRO = 0.04498983
eigenvalues EBANDS = -2200.60731703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86390709 eV
energy without entropy = -382.90889692 energy(sigma->0) = -382.87890370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2454335E-01 (-0.1855235E-01)
number of electron 183.9999946 magnetization
augmentation part 6.1556821 magnetization
Broyden mixing:
rms(total) = 0.42963E-01 rms(broyden)= 0.42669E-01
rms(prec ) = 0.55112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.2655 2.2655 1.0927 1.0927 0.7849 0.7849 0.4640 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21877.46368812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35685225
PAW double counting = 19130.64381215 -18986.28315555
entropy T*S EENTRO = 0.04811728
eigenvalues EBANDS = -2191.13293201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83936375 eV
energy without entropy = -382.88748103 energy(sigma->0) = -382.85540284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5990960E-02 (-0.1285970E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1506599 magnetization
Broyden mixing:
rms(total) = 0.37363E-01 rms(broyden)= 0.37292E-01
rms(prec ) = 0.47366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.5998 2.5998 1.1201 1.1201 0.9209 0.8637 0.8637 0.4334 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21888.77902344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54359331
PAW double counting = 19129.35014142 -18984.97045808
entropy T*S EENTRO = 0.04735059
eigenvalues EBANDS = -2180.01660683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83337279 eV
energy without entropy = -382.88072338 energy(sigma->0) = -382.84915632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2068573E-02 (-0.1651428E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1484425 magnetization
Broyden mixing:
rms(total) = 0.23126E-01 rms(broyden)= 0.23067E-01
rms(prec ) = 0.30395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.7030 2.7030 1.1358 1.1358 1.0284 1.0284 0.8597 0.5424 0.4917 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21904.32344448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75485863
PAW double counting = 19110.72955552 -18966.32653189
entropy T*S EENTRO = 0.05068170
eigenvalues EBANDS = -2164.70805393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83130422 eV
energy without entropy = -382.88198591 energy(sigma->0) = -382.84819812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4876506E-02 (-0.7513150E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1485621 magnetization
Broyden mixing:
rms(total) = 0.15582E-01 rms(broyden)= 0.15543E-01
rms(prec ) = 0.21564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
3.1079 2.6540 1.3460 1.3460 1.0362 1.0362 1.0676 0.8719 0.5154 0.5154
0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21911.27035764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81568108
PAW double counting = 19100.07370317 -18955.66274343
entropy T*S EENTRO = 0.05206783
eigenvalues EBANDS = -2157.83616196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83618072 eV
energy without entropy = -382.88824855 energy(sigma->0) = -382.85353666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1088303E-01 (-0.3961373E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1477002 magnetization
Broyden mixing:
rms(total) = 0.20102E-01 rms(broyden)= 0.20067E-01
rms(prec ) = 0.23331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
3.3803 2.5356 1.1725 1.1725 1.2067 1.2067 1.0439 0.6707 0.6707 0.5183
0.4846 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21920.67033380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88435443
PAW double counting = 19084.30350938 -18939.88429368
entropy T*S EENTRO = 0.05065173
eigenvalues EBANDS = -2148.52258205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84706375 eV
energy without entropy = -382.89771549 energy(sigma->0) = -382.86394766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5834904E-03 (-0.2107581E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1483725 magnetization
Broyden mixing:
rms(total) = 0.16514E-01 rms(broyden)= 0.16494E-01
rms(prec ) = 0.19798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
3.7504 2.5084 1.4140 1.4140 1.1583 1.0733 0.9403 0.9403 0.7181 0.7181
0.4892 0.4892 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21922.11390093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89966541
PAW double counting = 19084.25148656 -18939.82998563
entropy T*S EENTRO = 0.05124207
eigenvalues EBANDS = -2147.09778496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84764724 eV
energy without entropy = -382.89888932 energy(sigma->0) = -382.86472794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7924204E-02 (-0.2262423E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1477871 magnetization
Broyden mixing:
rms(total) = 0.90040E-02 rms(broyden)= 0.89433E-02
rms(prec ) = 0.11104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
4.8071 2.5351 2.2051 1.1261 1.1261 1.0867 1.0867 1.0053 0.8612 0.8612
0.5944 0.4914 0.4914 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21927.39035403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93668464
PAW double counting = 19083.94080865 -18939.51898585
entropy T*S EENTRO = 0.05204604
eigenvalues EBANDS = -2141.86740113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85557145 eV
energy without entropy = -382.90761748 energy(sigma->0) = -382.87292013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7312437E-02 (-0.1265521E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1473292 magnetization
Broyden mixing:
rms(total) = 0.10784E-01 rms(broyden)= 0.10776E-01
rms(prec ) = 0.12045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
5.0926 2.4056 2.1691 1.5012 1.5012 1.1221 1.1221 0.9163 0.9163 0.8198
0.6728 0.6728 0.4842 0.4842 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21931.72587276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95552806
PAW double counting = 19080.27793144 -18935.85434125
entropy T*S EENTRO = 0.05155835
eigenvalues EBANDS = -2137.55931797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86288388 eV
energy without entropy = -382.91444224 energy(sigma->0) = -382.88007000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5917129E-02 (-0.9946730E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1475042 magnetization
Broyden mixing:
rms(total) = 0.36479E-02 rms(broyden)= 0.35988E-02
rms(prec ) = 0.45473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
5.6397 2.5009 2.5009 1.5246 1.5246 1.2826 1.0507 1.0507 0.9210 0.9210
0.8025 0.6559 0.6559 0.4826 0.4826 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21933.08539909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95394518
PAW double counting = 19083.33246525 -18938.90847487
entropy T*S EENTRO = 0.05200745
eigenvalues EBANDS = -2136.20497517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86880101 eV
energy without entropy = -382.92080846 energy(sigma->0) = -382.88613683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4715233E-02 (-0.3208748E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1475875 magnetization
Broyden mixing:
rms(total) = 0.36005E-02 rms(broyden)= 0.35972E-02
rms(prec ) = 0.41911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
6.5154 2.8839 2.4355 1.8175 1.8175 1.1777 1.1252 1.1252 0.9229 0.9229
0.8036 0.8036 0.6654 0.6654 0.4841 0.4841 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21934.30892337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95022295
PAW double counting = 19084.01575401 -18939.59137706
entropy T*S EENTRO = 0.05214299
eigenvalues EBANDS = -2134.98296600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87351625 eV
energy without entropy = -382.92565924 energy(sigma->0) = -382.89089724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3473661E-02 (-0.2122282E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1476923 magnetization
Broyden mixing:
rms(total) = 0.19185E-02 rms(broyden)= 0.19167E-02
rms(prec ) = 0.23213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
7.0720 3.1872 2.3906 1.5848 1.5848 1.3525 1.2145 1.2145 0.9695 0.9695
0.8726 0.8726 0.7809 0.6732 0.6732 0.4838 0.4838 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.08346609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94446409
PAW double counting = 19083.93028686 -18939.50512305
entropy T*S EENTRO = 0.05203782
eigenvalues EBANDS = -2134.20681977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87698991 eV
energy without entropy = -382.92902773 energy(sigma->0) = -382.89433585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1352742E-02 (-0.5239834E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1475310 magnetization
Broyden mixing:
rms(total) = 0.15377E-02 rms(broyden)= 0.15364E-02
rms(prec ) = 0.18244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
7.2645 3.5491 2.1679 2.1679 1.7011 1.7011 1.2453 1.2453 0.9097 0.9097
0.9447 0.9447 0.7581 0.7581 0.6716 0.6716 0.4839 0.4839 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.39395726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94395737
PAW double counting = 19084.97626519 -18940.55146385
entropy T*S EENTRO = 0.05203040
eigenvalues EBANDS = -2133.89680474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87834265 eV
energy without entropy = -382.93037305 energy(sigma->0) = -382.89568612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1536368E-02 (-0.7232847E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1473951 magnetization
Broyden mixing:
rms(total) = 0.11529E-02 rms(broyden)= 0.11520E-02
rms(prec ) = 0.13347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
7.5978 3.8120 2.1957 2.1957 1.7158 1.7158 1.2805 1.2805 0.9196 0.9196
0.9282 0.9282 0.8543 0.8543 0.7730 0.6717 0.6717 0.4839 0.4839 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.53087753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94101945
PAW double counting = 19085.97245822 -18941.54776717
entropy T*S EENTRO = 0.05198619
eigenvalues EBANDS = -2133.75832842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87987902 eV
energy without entropy = -382.93186521 energy(sigma->0) = -382.89720775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6069927E-03 (-0.2044155E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1473472 magnetization
Broyden mixing:
rms(total) = 0.74914E-03 rms(broyden)= 0.74741E-03
rms(prec ) = 0.86658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
7.8927 4.0941 2.3254 2.3254 1.8253 1.8253 1.2001 1.2001 1.1511 1.1511
0.9325 0.9325 0.8747 0.8747 0.8006 0.8006 0.6722 0.6722 0.4839 0.4839
0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.59512596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93996371
PAW double counting = 19086.48345510 -18942.05865078
entropy T*S EENTRO = 0.05192064
eigenvalues EBANDS = -2133.69367896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88048601 eV
energy without entropy = -382.93240665 energy(sigma->0) = -382.89779289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3894761E-03 (-0.2267836E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1474653 magnetization
Broyden mixing:
rms(total) = 0.76953E-03 rms(broyden)= 0.76803E-03
rms(prec ) = 0.86310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
8.0137 4.5878 2.3987 2.3987 2.0003 2.0003 1.0996 1.0996 1.2050 1.2050
0.9400 0.9400 0.9738 0.9738 0.9578 0.7745 0.7745 0.6734 0.6734 0.4839
0.4839 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.59909289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93827477
PAW double counting = 19086.32907175 -18941.90403750
entropy T*S EENTRO = 0.05190655
eigenvalues EBANDS = -2133.68862841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88087549 eV
energy without entropy = -382.93278203 energy(sigma->0) = -382.89817767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2905277E-03 (-0.7370107E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1474206 magnetization
Broyden mixing:
rms(total) = 0.49205E-03 rms(broyden)= 0.49185E-03
rms(prec ) = 0.56652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
8.3043 4.9187 2.6098 2.6098 1.8217 1.8217 1.2112 1.2112 1.3613 1.3613
0.9335 0.9335 1.0048 1.0048 0.9686 0.6728 0.6728 0.7998 0.7998 0.7815
0.4839 0.4839 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.62501132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93848474
PAW double counting = 19086.60344881 -18942.17870364
entropy T*S EENTRO = 0.05190588
eigenvalues EBANDS = -2133.66292072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88116601 eV
energy without entropy = -382.93307189 energy(sigma->0) = -382.89846797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1346045E-03 (-0.7360336E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1473610 magnetization
Broyden mixing:
rms(total) = 0.35960E-03 rms(broyden)= 0.35912E-03
rms(prec ) = 0.40189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
8.3086 5.4061 2.6645 2.6645 2.0246 2.0246 1.0350 1.0350 1.3118 1.3118
1.1908 1.1393 1.1393 0.9179 0.9179 0.8931 0.8931 0.6733 0.6733 0.7601
0.7601 0.4839 0.4839 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.64318663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93836900
PAW double counting = 19086.37145926 -18941.94674946
entropy T*S EENTRO = 0.05191489
eigenvalues EBANDS = -2133.64473792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88130062 eV
energy without entropy = -382.93321551 energy(sigma->0) = -382.89860558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8323438E-04 (-0.2729808E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1473737 magnetization
Broyden mixing:
rms(total) = 0.21451E-03 rms(broyden)= 0.21345E-03
rms(prec ) = 0.24682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
8.4715 5.6370 2.9733 2.5384 1.9469 1.9469 1.5104 1.3873 1.3873 1.1318
1.1318 1.1486 1.1486 0.9301 0.9301 0.8884 0.8884 0.6735 0.6735 0.8377
0.7815 0.7815 0.4839 0.4839 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.64788144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93823175
PAW double counting = 19086.26201668 -18941.83724185
entropy T*S EENTRO = 0.05194370
eigenvalues EBANDS = -2133.64008293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88138385 eV
energy without entropy = -382.93332755 energy(sigma->0) = -382.89869842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3835358E-04 (-0.2550300E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1474177 magnetization
Broyden mixing:
rms(total) = 0.18452E-03 rms(broyden)= 0.18440E-03
rms(prec ) = 0.20330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
8.4720 5.7195 2.9695 2.5019 2.1702 2.1702 1.3936 1.3936 1.3921 1.0656
1.0656 1.1182 1.1182 0.9321 0.9321 0.9700 0.9700 0.8712 0.8712 0.6736
0.6736 0.7488 0.7488 0.4839 0.4839 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.65452943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93807641
PAW double counting = 19086.11896036 -18941.69409549
entropy T*S EENTRO = 0.05193864
eigenvalues EBANDS = -2133.63340293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88142221 eV
energy without entropy = -382.93336084 energy(sigma->0) = -382.89873509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1874677E-04 (-0.7685340E-07)
number of electron 183.9999946 magnetization
augmentation part 6.1474161 magnetization
Broyden mixing:
rms(total) = 0.17059E-03 rms(broyden)= 0.17056E-03
rms(prec ) = 0.18752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
8.5594 6.0850 3.3148 2.3434 2.2401 2.2401 1.5271 1.5271 1.4416 1.4416
1.0750 1.0750 1.1362 1.1362 0.9333 0.9333 0.4839 0.4839 0.4336 0.6735
0.6735 0.8809 0.8809 0.9366 0.9366 0.7594 0.7594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.66107621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93818357
PAW double counting = 19086.11053360 -18941.68569909
entropy T*S EENTRO = 0.05194084
eigenvalues EBANDS = -2133.62695390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88144095 eV
energy without entropy = -382.93338180 energy(sigma->0) = -382.89875457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2673722E-04 (-0.1097937E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1474018 magnetization
Broyden mixing:
rms(total) = 0.74017E-04 rms(broyden)= 0.73924E-04
rms(prec ) = 0.83995E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
8.7105 6.4460 3.7583 2.4797 2.3981 2.0054 2.0054 1.4606 1.4606 1.0852
1.0852 1.2444 1.2444 0.9335 0.9335 1.0060 1.0060 0.4839 0.4839 0.4336
0.6735 0.6735 0.8700 0.8700 0.9972 0.9476 0.7566 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.67279869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93836504
PAW double counting = 19086.05561734 -18941.63084415
entropy T*S EENTRO = 0.05193806
eigenvalues EBANDS = -2133.61537552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88146769 eV
energy without entropy = -382.93340575 energy(sigma->0) = -382.89878038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7216551E-05 (-0.5711246E-07)
number of electron 183.9999946 magnetization
augmentation part 6.1474018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.74992464
-Hartree energ DENC = -21935.67544124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93838301
PAW double counting = 19086.03726534 -18941.61250346
entropy T*S EENTRO = 0.05193605
eigenvalues EBANDS = -2133.61274485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88147491 eV
energy without entropy = -382.93341095 energy(sigma->0) = -382.89878692
--------------------------------------------------------------------------------------------------------
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 -57.5328 2 -57.3737 3 -57.9329 4 -57.6409 5 -57.4933
6 -58.0747 7 -92.9992 8 -93.4793 9 -92.9651 10 -92.7012
11 -92.7234 12 -93.1945 13 -93.6150 14 -93.1399 15 -92.7980
16 -92.7489 17 -79.3126 18 -79.6319 19 -80.3913 20 -80.2054
21 -79.7069 22 -79.8609 23 -80.5599 24 -80.3127 25 -71.9238
26 -72.2054 27 -72.1600 28 -71.9236 29 -72.1368 30 -72.2874
31 -41.6545 32 -41.5592 33 -43.3628 34 -41.1705 35 -41.1246
36 -41.2309 37 -41.7317 38 -41.7669 39 -41.6993 40 -44.7164
41 -44.6526 42 -39.6669 43 -39.7164 44 -39.7418 45 -39.6031
46 -39.7019 47 -39.7953 48 -42.9138 49 -42.9357 50 -42.9504
51 -42.8630 52 -41.8542 53 -41.7945 54 -43.6887 55 -41.5060
56 -41.6165 57 -41.5948 58 -41.8638 59 -41.8869 60 -41.8344
61 -44.8788 62 -44.7700 63 -39.9430 64 -39.8507 65 -39.8237
66 -39.8161 67 -39.6976 68 -39.7798 69 -42.9137 70 -42.9148
71 -43.0000 72 -43.0148
E-fermi : -5.1583 XC(G=0): -1.0155 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1216 2.00000
2 -24.9664 2.00000
3 -24.5665 2.00000
4 -24.4095 2.00000
5 -24.2835 2.00000
6 -24.0068 2.00000
7 -23.7497 2.00000
8 -23.4726 2.00000
9 -20.6884 2.00000
10 -20.4898 2.00000
11 -20.3552 2.00000
12 -20.3130 2.00000
13 -19.5377 2.00000
14 -19.4968 2.00000
15 -17.4061 2.00000
16 -17.1876 2.00000
17 -16.9475 2.00000
18 -16.6539 2.00000
19 -16.5239 2.00000
20 -16.2268 2.00000
21 -13.7696 2.00000
22 -13.5476 2.00000
23 -13.4274 2.00000
24 -13.1719 2.00000
25 -12.7976 2.00000
26 -12.7481 2.00000
27 -12.6125 2.00000
28 -12.4690 2.00000
29 -12.3135 2.00000
30 -12.0546 2.00000
31 -11.7589 2.00000
32 -11.5460 2.00000
33 -11.4150 2.00000
34 -11.3433 2.00000
35 -11.3219 2.00000
36 -11.2178 2.00000
37 -10.5901 2.00000
38 -10.5115 2.00000
39 -10.3439 2.00000
40 -10.1474 2.00000
41 -10.1254 2.00000
42 -9.9237 2.00000
43 -9.8834 2.00000
44 -9.7515 2.00000
45 -9.7445 2.00000
46 -9.6833 2.00000
47 -9.6309 2.00000
48 -9.5365 2.00000
49 -9.4855 2.00000
50 -9.4022 2.00000
51 -9.3536 2.00000
52 -9.2623 2.00000
53 -9.1329 2.00000
54 -9.0532 2.00000
55 -9.0304 2.00000
56 -8.8921 2.00000
57 -8.8658 2.00000
58 -8.7045 2.00000
59 -8.6267 2.00000
60 -8.6021 2.00000
61 -8.5144 2.00000
62 -8.3760 2.00000
63 -8.2131 2.00000
64 -8.1840 2.00000
65 -8.1496 2.00000
66 -8.0121 2.00000
67 -7.9280 2.00000
68 -7.8545 2.00000
69 -7.8088 2.00000
70 -7.7473 2.00000
71 -7.5386 2.00000
72 -7.5066 2.00000
73 -7.4250 2.00000
74 -7.3181 2.00000
75 -7.2298 2.00000
76 -7.1335 2.00000
77 -7.0259 2.00000
78 -6.9769 2.00000
79 -6.9337 2.00000
80 -6.8636 2.00000
81 -6.7898 2.00000
82 -6.6925 2.00000
83 -6.6576 2.00000
84 -6.4821 2.00000
85 -6.1156 2.00000
86 -6.0526 2.00000
87 -5.8723 2.00001
88 -5.8116 2.00004
89 -5.4042 2.07091
90 -5.3705 2.06075
91 -5.3239 1.99389
92 -5.2863 1.87440
93 -0.8450 -0.00000
94 -0.7351 -0.00000
95 -0.4119 -0.00000
96 -0.2639 -0.00000
97 -0.1836 -0.00000
98 -0.1151 -0.00000
99 -0.0168 -0.00000
100 0.0257 -0.00000
101 0.1751 0.00000
102 0.2392 0.00000
103 0.2715 0.00000
104 0.3490 0.00000
105 0.3839 0.00000
106 0.4266 0.00000
107 0.5201 0.00000
108 0.5734 0.00000
109 0.5939 0.00000
110 0.6282 0.00000
111 0.6780 0.00000
112 0.6839 0.00000
113 0.7082 0.00000
114 0.7301 0.00000
115 0.7722 0.00000
116 0.8025 0.00000
117 0.8123 0.00000
118 0.8441 0.00000
119 0.8543 0.00000
120 0.8936 0.00000
121 0.9088 0.00000
122 0.9456 0.00000
123 0.9873 0.00000
124 1.0544 0.00000
125 1.0758 0.00000
126 1.0919 0.00000
127 1.1259 0.00000
128 1.1465 0.00000
129 1.1666 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.099 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4739.30025 4848.14156 5991.29549 728.53208 -489.82822 1159.71524
Hartree 6691.82756 6969.97898 8273.86725 639.14275 -416.99345 1123.52412
E(xc) -724.31942 -724.86575 -724.63006 0.19132 -0.30761 -0.01643
Local -13419.59121-13806.78304-16236.85413 -1363.14143 885.75854 -2287.60451
n-local -66.23763 -61.30049 -63.72472 -0.67077 -0.04449 -2.00901
augment 10.84674 10.05304 10.00282 -0.30713 1.40570 0.01238
Kinetic 2751.26871 2743.11002 2727.13009 -1.13704 20.63197 8.85029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1422560 -8.9029234 -10.1505222 2.6097890 0.6224337 2.4720907
in kB -0.7374032 -1.5848958 -1.8069930 0.4645939 0.1108055 0.4400809
external PRESSURE = -1.3764306 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.310E+02 -.107E+03 -.105E+03 0.296E+02 0.103E+03 -.121E+01 0.138E+01 0.329E+01 0.808E-04 -.418E-04 0.105E-03
0.656E+02 0.184E+03 0.286E+02 -.653E+02 -.181E+03 -.283E+02 -.316E+00 -.307E+01 -.269E+00 0.129E-03 -.277E-04 0.611E-04
0.160E+03 0.112E+03 0.251E+02 -.159E+03 -.109E+03 -.248E+02 -.166E+01 -.260E+01 -.247E+00 0.475E-04 0.215E-04 0.643E-05
-.150E+03 -.360E+02 -.104E+03 0.147E+03 0.366E+02 0.101E+03 0.233E+01 -.735E+00 0.240E+01 -.980E-04 -.284E-04 0.745E-05
0.452E+02 -.859E+02 -.124E+03 -.417E+02 0.867E+02 0.123E+03 -.321E+01 -.896E+00 0.280E-01 -.173E-03 0.278E-05 -.441E-04
0.493E+02 -.156E+03 -.624E+02 -.472E+02 0.154E+03 0.612E+02 -.211E+01 0.165E+01 0.119E+01 -.574E-04 -.159E-03 0.816E-04
0.935E+02 0.557E+02 0.371E+00 -.956E+02 -.575E+02 -.182E+01 0.200E+01 0.170E+01 0.141E+01 0.307E-03 0.295E-04 0.267E-03
0.124E+03 0.232E+02 -.213E+02 -.124E+03 -.260E+02 0.230E+02 0.898E-01 0.286E+01 -.169E+01 0.873E-04 -.134E-03 0.200E-05
-.492E+01 -.161E+03 0.244E+02 0.631E+01 0.163E+03 -.259E+02 -.146E+01 -.224E+01 0.152E+01 -.269E-04 -.109E-03 0.408E-04
-.313E+02 0.109E+03 0.762E+02 0.326E+02 -.108E+03 -.773E+02 -.165E+01 -.109E+01 0.709E+00 -.835E-04 0.223E-03 -.263E-04
0.291E+02 0.167E+03 -.851E+02 -.293E+02 -.169E+03 0.861E+02 0.274E+00 0.193E+01 -.985E+00 -.138E-04 0.109E-03 -.694E-04
-.692E+02 -.558E+02 -.414E+02 0.676E+02 0.594E+02 0.435E+02 0.151E+01 -.363E+01 -.186E+01 0.124E-04 -.242E-03 0.240E-04
-.459E+02 -.964E+02 -.530E+02 0.444E+02 0.959E+02 0.558E+02 0.157E+01 0.504E+00 -.274E+01 -.123E-03 -.783E-04 0.949E-04
-.223E+03 0.106E+03 0.530E+02 0.225E+03 -.109E+03 -.544E+02 -.204E+01 0.226E+01 0.147E+01 0.461E-04 0.479E-03 0.464E-04
0.424E+02 0.111E+03 0.947E+02 -.443E+02 -.112E+03 -.964E+02 0.184E+01 0.412E+00 0.170E+01 -.380E-03 0.276E-03 0.426E-04
0.568E+02 0.123E+03 -.107E+03 -.583E+02 -.123E+03 0.109E+03 0.153E+01 -.329E-01 -.212E+01 -.197E-03 0.844E-04 0.124E-04
-.724E+02 -.644E+02 0.265E+03 0.108E+03 0.616E+02 -.275E+03 -.360E+02 0.279E+01 0.104E+02 0.211E-03 -.776E-04 0.314E-04
0.948E+02 -.566E+02 -.106E+03 -.101E+03 0.537E+02 0.124E+03 0.659E+01 0.292E+01 -.179E+02 0.308E-03 -.925E-04 0.304E-03
0.746E+02 -.112E+03 0.244E+03 -.408E+02 0.104E+03 -.242E+03 -.338E+02 0.855E+01 -.177E+01 0.672E-04 -.138E-03 -.536E-04
0.244E+03 -.228E+03 -.518E+02 -.228E+03 0.261E+03 0.432E+02 -.158E+02 -.332E+02 0.861E+01 -.575E-05 -.221E-03 0.152E-03
-.447E+02 0.103E+02 0.303E+03 0.276E+02 -.389E+02 -.320E+03 0.170E+02 0.286E+02 0.173E+02 -.194E-03 -.382E-04 -.122E-03
-.234E+03 0.501E+02 -.774E+02 0.238E+03 -.495E+02 0.915E+02 -.366E+01 -.567E+00 -.142E+02 -.273E-04 0.171E-03 0.459E-04
-.931E+02 -.125E+03 0.256E+03 0.825E+02 0.916E+02 -.262E+03 0.106E+02 0.330E+02 0.560E+01 -.681E-04 -.125E-03 -.422E-04
-.318E+03 -.178E+03 -.259E+02 0.345E+03 0.164E+03 0.266E+01 -.266E+02 0.141E+02 0.232E+02 -.165E-03 -.203E-03 0.538E-04
0.178E+02 0.588E+02 -.174E+02 -.181E+02 -.601E+02 0.185E+02 0.543E+00 0.135E+01 -.131E+01 0.109E-03 0.143E-03 0.295E-04
0.107E+03 0.414E+02 -.211E+03 -.106E+03 -.563E+02 0.214E+03 -.112E+01 0.149E+02 -.312E+01 0.142E-04 0.124E-03 -.133E-03
0.504E+02 -.134E+03 0.102E+03 -.677E+02 0.137E+03 -.112E+03 0.171E+02 -.277E+01 0.108E+02 -.414E-03 0.386E-04 -.164E-03
-.600E+02 0.140E+03 0.218E+01 0.588E+02 -.141E+03 -.173E+01 0.124E+01 0.722E+00 -.468E+00 -.161E-03 0.277E-03 0.229E-04
-.836E+02 0.849E+02 -.218E+03 0.705E+02 -.901E+02 0.223E+03 0.131E+02 0.523E+01 -.557E+01 -.554E-05 0.118E-03 -.901E-04
-.805E+02 0.189E+03 0.104E+03 0.666E+02 -.191E+03 -.110E+03 0.139E+02 0.124E+01 0.599E+01 0.279E-04 0.109E-03 0.103E-03
0.459E+02 0.278E+02 -.720E+02 -.475E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.113E-04 -.686E-05 0.444E-04
0.112E+02 -.739E+02 -.428E+02 -.100E+02 0.787E+02 0.446E+02 -.114E+01 -.484E+01 -.178E+01 0.245E-04 -.607E-05 0.367E-04
0.473E+02 -.465E+02 0.779E+02 -.535E+02 0.499E+02 -.818E+02 0.614E+01 -.337E+01 0.394E+01 -.364E-05 0.566E-05 -.279E-04
0.286E+02 0.636E+02 -.495E+02 -.293E+02 -.659E+02 0.543E+02 0.716E+00 0.229E+01 -.481E+01 0.310E-04 -.122E-04 0.364E-04
-.339E+02 0.605E+02 0.342E+02 0.386E+02 -.624E+02 -.362E+02 -.465E+01 0.190E+01 0.197E+01 0.516E-04 -.164E-04 0.767E-05
0.512E+02 0.585E+02 0.414E+02 -.551E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.107E-04 -.210E-04 -.134E-04
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.186E-04 0.269E-06 0.956E-06
0.582E+02 0.406E+02 -.475E+02 -.604E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.996E-05 0.119E-04 0.114E-04
0.453E+01 0.678E+02 0.278E+02 -.127E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.757E-05 0.743E-05 -.482E-05
0.659E+02 -.600E+02 0.935E+02 -.705E+02 0.640E+02 -.992E+02 0.458E+01 -.399E+01 0.567E+01 0.137E-04 -.153E-04 -.266E-04
0.115E+03 0.311E+00 -.451E+02 -.122E+03 -.219E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 -.972E-04 -.440E-04 0.745E-04
-.663E+01 -.346E+02 0.507E+02 0.764E+01 0.355E+02 -.536E+02 -.108E+01 -.875E+00 0.290E+01 0.514E-04 -.169E-04 0.403E-04
0.123E+02 -.634E+02 -.287E+02 -.123E+02 0.659E+02 0.306E+02 0.471E-01 -.243E+01 -.191E+01 0.334E-04 -.426E-04 0.242E-05
-.499E+01 0.384E+02 -.999E+01 0.648E+01 -.401E+02 0.115E+02 -.152E+01 0.196E+01 -.164E+01 -.813E-04 0.571E-04 -.256E-04
-.227E+01 0.253E+02 0.591E+02 0.238E+01 -.262E+02 -.620E+02 -.275E+00 0.748E+00 0.292E+01 -.313E-04 0.509E-04 0.419E-04
0.291E+02 0.609E+02 -.241E+01 -.312E+02 -.631E+02 0.115E+01 0.195E+01 0.205E+01 0.130E+01 0.229E-04 0.284E-04 -.627E-05
-.129E+02 0.447E+02 -.345E+02 0.154E+02 -.461E+02 0.357E+02 -.250E+01 0.143E+01 -.121E+01 -.312E-04 0.430E-04 -.455E-04
0.884E+02 -.190E+02 -.270E+02 -.952E+02 0.212E+02 0.259E+02 0.676E+01 -.223E+01 0.116E+01 0.147E-04 0.137E-04 -.134E-04
-.171E+02 -.432E+02 -.804E+02 0.205E+02 0.475E+02 0.851E+02 -.341E+01 -.421E+01 -.473E+01 -.139E-05 0.219E-04 -.307E-04
-.421E+02 -.334E+02 0.628E+02 0.487E+02 0.353E+02 -.670E+02 -.623E+01 -.173E+01 0.366E+01 -.132E-03 -.204E-04 0.311E-04
0.145E+02 -.574E+02 -.612E+02 -.143E+02 0.606E+02 0.675E+02 -.415E+00 -.309E+01 -.638E+01 -.520E-04 -.531E-04 -.932E-04
-.218E+02 -.114E+02 -.866E+02 0.211E+02 0.114E+02 0.918E+02 0.896E+00 0.280E-01 -.522E+01 -.264E-04 0.134E-05 0.182E-04
-.973E+02 0.160E+02 -.731E+01 0.103E+03 -.178E+02 0.652E+01 -.497E+01 0.194E+01 0.878E+00 -.224E-04 -.859E-05 -.240E-05
-.386E+02 -.629E+02 0.788E+02 0.416E+02 0.696E+02 -.819E+02 -.302E+01 -.671E+01 0.313E+01 -.306E-04 -.277E-04 -.229E-04
0.113E+02 -.771E+01 -.866E+02 -.114E+02 0.688E+01 0.921E+02 0.481E+00 0.108E+01 -.534E+01 -.405E-04 0.112E-04 0.380E-04
0.245E+02 0.296E+02 -.155E+01 -.274E+02 -.343E+02 -.800E+00 0.225E+01 0.457E+01 0.236E+01 -.827E-04 -.402E-05 -.370E-04
0.392E+02 -.696E+02 -.857E+01 -.419E+02 0.740E+02 0.732E+01 0.262E+01 -.447E+01 0.138E+01 -.630E-04 0.462E-05 -.135E-04
0.103E+02 -.831E+02 0.142E+02 -.104E+02 0.880E+02 -.163E+02 0.173E+00 -.493E+01 0.213E+01 -.142E-04 -.790E-04 0.334E-04
0.309E+01 -.371E+02 -.737E+02 -.286E+01 0.377E+02 0.790E+02 -.222E+00 -.569E+00 -.533E+01 -.161E-04 -.334E-04 0.383E-05
0.611E+02 -.174E+02 0.533E-01 -.659E+02 0.151E+02 -.116E+01 0.476E+01 0.231E+01 0.110E+01 0.150E-04 -.189E-04 0.220E-04
-.365E+02 -.898E+02 0.875E+02 0.386E+02 0.961E+02 -.926E+02 -.203E+01 -.629E+01 0.504E+01 0.117E-05 0.195E-04 -.674E-04
-.385E+02 -.909E+02 -.715E+02 0.389E+02 0.970E+02 0.772E+02 -.318E+00 -.604E+01 -.574E+01 -.176E-04 -.850E-05 0.474E-04
-.495E+02 0.156E+02 0.526E+02 0.503E+02 -.158E+02 -.556E+02 -.719E+00 0.137E+00 0.300E+01 0.266E-04 0.534E-04 -.150E-04
-.744E+02 0.263E+02 -.192E+02 0.769E+02 -.272E+02 0.210E+02 -.244E+01 0.820E+00 -.173E+01 0.292E-04 0.275E-04 -.318E-05
0.351E+02 0.483E+02 0.183E+01 -.377E+02 -.496E+02 -.846E+00 0.263E+01 0.134E+01 -.986E+00 -.975E-04 0.164E-04 0.136E-04
0.427E+01 0.367E+01 0.555E+02 -.482E+01 -.186E+01 -.580E+02 0.547E+00 -.179E+01 0.249E+01 -.621E-04 0.685E-04 -.182E-04
0.293E+02 0.258E+00 -.333E+02 -.315E+02 0.175E+01 0.336E+02 0.232E+01 -.202E+01 -.227E+00 -.632E-04 0.387E-04 -.172E-04
0.153E+02 0.606E+02 -.261E+02 -.165E+02 -.634E+02 0.265E+02 0.111E+01 0.286E+01 -.387E+00 -.423E-04 -.277E-05 -.858E-05
-.312E+02 -.573E+02 -.572E+02 0.325E+02 0.642E+02 0.589E+02 -.126E+01 -.690E+01 -.170E+01 -.145E-05 0.828E-04 0.635E-05
-.784E+02 0.584E+02 -.462E+02 0.842E+02 -.626E+02 0.478E+02 -.569E+01 0.417E+01 -.153E+01 0.430E-04 -.140E-04 -.130E-05
-.720E+02 0.126E+02 0.655E+02 0.771E+02 -.110E+02 -.703E+02 -.514E+01 -.154E+01 0.477E+01 0.149E-03 0.649E-04 -.114E-03
-.366E+02 0.845E+02 -.325E+02 0.385E+02 -.898E+02 0.368E+02 -.194E+01 0.538E+01 -.431E+01 0.503E-04 -.125E-03 0.129E-03
-----------------------------------------------------------------------------------------------
0.348E+02 -.537E+02 -.329E+02 0.284E-13 -.426E-13 0.483E-12 -.348E+02 0.537E+02 0.329E+02 -.114E-02 0.543E-03 0.820E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71543 10.50551 5.10307 -0.012239 0.002768 -0.002995
8.27528 7.90220 4.37149 0.001249 -0.003663 0.002217
4.36879 9.08064 3.62215 0.001017 0.004083 -0.002351
19.15845 12.83666 7.08660 0.111826 -0.106240 -0.044060
16.37421 11.70859 7.26948 0.223355 -0.135562 -0.131149
17.59272 15.55098 7.08397 -0.000730 -0.001990 0.002754
8.33408 9.76674 4.47686 -0.065285 -0.024450 -0.035441
5.31576 10.67489 3.88889 -0.015881 0.010131 -0.005259
11.06934 10.75481 5.61094 -0.067927 -0.095315 0.022394
13.68006 9.44070 5.55888 -0.306333 -0.515290 -0.304616
11.49671 8.39468 7.49501 0.006961 0.044661 -0.048210
18.00436 11.56295 6.40270 -0.106326 -0.017093 0.304191
19.02635 14.55304 6.40940 0.096509 0.022624 0.016251
18.81844 8.47260 6.31209 0.020420 0.014877 0.031752
16.86929 6.45204 5.25778 -0.004429 -0.008917 0.029639
16.71828 7.36848 8.18651 0.021752 0.019115 0.047113
8.71075 10.42562 3.00814 -0.002192 -0.008489 -0.010545
9.52500 10.17605 5.54263 -0.070016 0.064885 0.037390
6.05019 11.19529 2.47554 -0.003732 0.010529 0.000488
4.25396 11.89630 4.29330 -0.007229 -0.006588 0.005983
17.81319 11.70743 4.76062 -0.021808 0.047847 0.129834
18.51288 10.03311 6.72697 0.151645 0.108533 -0.003422
18.89246 14.32626 4.75511 0.008284 0.017953 -0.017454
20.45000 15.37876 6.64640 0.059119 0.126114 -0.048510
12.07870 9.47403 6.24599 0.169878 -0.001417 -0.229695
10.63186 9.16528 8.76961 -0.010708 -0.051948 0.024855
14.11621 11.09801 5.48445 -0.256845 0.208933 0.520408
17.45472 7.43829 6.58748 0.000381 -0.010169 -0.013546
17.77970 7.74573 9.48498 -0.025697 -0.041298 -0.012020
17.91862 5.19869 4.69660 0.012755 -0.006485 0.003428
6.36779 9.93312 5.98043 -0.000742 0.001532 -0.002191
6.95160 11.52202 5.46582 0.000366 -0.003203 -0.005509
7.94574 10.82969 2.54767 -0.005225 0.001574 -0.006057
8.12035 7.44182 5.35888 -0.003055 -0.000927 0.001489
9.22667 7.52085 3.97010 -0.001706 0.000746 0.001431
7.47199 7.56024 3.70104 0.000592 0.002406 0.000702
3.57320 9.20482 2.87153 0.000106 0.001313 -0.001491
3.90287 8.72635 4.55529 -0.001373 0.003629 -0.001838
5.04082 8.28427 3.26835 -0.002996 -0.004383 -0.001722
5.49431 11.65444 1.82629 -0.003613 0.001454 0.004059
3.40276 11.64889 4.68491 0.003614 -0.008602 0.001975
11.55904 11.14591 4.26546 -0.071450 -0.007422 -0.047135
11.04623 11.92554 6.53407 0.009204 0.029876 0.005696
14.46402 8.45512 6.38988 -0.039427 0.240389 -0.152054
13.80479 9.04481 4.11680 -0.167773 -0.220037 0.094744
10.56027 7.41684 6.88415 -0.078452 -0.105998 0.031496
12.69353 7.72154 8.07193 -0.008040 -0.014349 0.013930
9.68414 9.49241 8.60112 -0.029236 0.023210 0.017873
11.11455 9.77212 9.42725 -0.005796 0.021128 0.018972
14.97210 11.32208 4.99871 0.349996 0.189596 -0.533098
14.18475 11.53325 6.40725 -0.194951 0.091892 -0.172961
18.96989 12.83788 8.17243 0.167549 0.042487 0.030631
20.16865 12.45302 6.90331 0.360013 0.157094 0.084908
18.19120 12.53924 4.40021 -0.074126 -0.016216 0.025313
16.29656 11.50888 8.34209 0.349553 0.242636 0.177974
15.93155 10.83516 6.79866 -0.625159 -0.197985 0.010402
15.82886 12.61980 6.98351 -0.035914 -0.092547 0.129409
17.57006 16.56001 6.64307 0.005466 -0.009999 -0.001718
17.65346 15.66349 8.17799 0.011476 -0.005470 -0.003706
16.62934 15.07082 6.85681 0.000355 -0.009780 -0.006136
19.12981 15.07546 4.18644 -0.004544 0.007809 -0.036154
20.45811 16.07545 7.31848 0.019556 0.060754 0.023205
19.16044 8.38078 4.86172 0.012379 -0.028296 -0.035163
19.99206 8.07468 7.13665 0.043417 -0.049501 0.009234
15.61647 5.81322 5.75084 -0.002158 -0.009196 0.000799
16.62309 7.31096 4.06728 -0.002495 0.014541 -0.019830
15.60943 8.35962 8.29769 0.038097 -0.014347 0.045882
16.19790 5.98184 8.35954 0.007603 -0.013892 -0.001836
17.96755 8.71737 9.71322 0.017742 0.029786 0.015508
18.58684 7.16427 9.68825 0.067208 -0.020437 0.028445
18.65737 5.42126 4.03310 -0.008905 -0.009112 0.006829
18.20438 4.44237 5.31527 -0.004929 0.009705 -0.021732
-----------------------------------------------------------------------------------
total drift: -0.009420 -0.027098 -0.027350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8814749070 eV
energy without entropy= -382.9334109531 energy(sigma->0) = -382.89878692
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.674 1.511 0.014 2.198
5 0.675 1.526 0.018 2.219
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.335 1.964
8 0.672 0.958 0.317 1.948
9 0.679 0.962 0.267 1.907
10 0.683 0.992 0.240 1.915
11 0.680 0.986 0.238 1.904
12 0.667 0.975 0.346 1.988
13 0.673 0.964 0.322 1.958
14 0.674 0.968 0.276 1.918
15 0.679 0.981 0.236 1.896
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.945 0.010 4.199
22 1.233 2.981 0.004 4.219
23 1.242 2.953 0.010 4.205
24 1.245 2.946 0.011 4.202
25 0.974 2.197 0.006 3.177
26 0.963 2.237 0.014 3.214
27 0.980 2.228 0.016 3.224
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.151 0.001 0.000 0.151
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.163 0.004 0.000 0.168
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.165 0.003 0.000 0.168
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
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 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.86 3.06 92.06
total amount of memory used by VASP MPI-rank0 563046. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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): 716.505
User time (sec): 635.138
System time (sec): 81.368
Elapsed time (sec): 717.731
Maximum memory used (kb): 1305420.
Average memory used (kb): N/A
Minor page faults: 401527
Major page faults: 0
Voluntary context switches: 14363